data_5153 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5153 _Entry.Title ; Backbone dynamics of the N-TIMP-1 bound to MMP-3 catalytic domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-16 _Entry.Accession_date 2001-09-17 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Guanghua Gao . . . 5153 2 Sengodagounder Arumugam . . . 5153 3 Steven 'Van Doren' . R. . 5153 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID order_parameters 1 5153 heteronucl_T1_relaxation 1 5153 heteronucl_T2_relaxation 1 5153 heteronucl_NOEs 1 5153 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T1 relaxation values' 85 5153 'T2 relaxation values' 85 5153 'order parameters' 86 5153 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-01-29 . update author 'update of the S2 and rex values' 5153 2 . . 2002-02-04 . original author 'original release' 5153 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5154 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1' 5153 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5153 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Binding of the MMP-3 catalytic domain to N-TIMP-1 is driven by a large gain in entropy that includes modest contributions from the hydrophobic effect and the TIMP-1 backbone ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Guanghua Gao . . . 5153 1 2 Sengodagounder Arumugam . . . 5153 1 3 Brian Patton . . . 5153 1 4 Valentyna Semenchenko . . . 5153 1 5 Keith Brew . . . 5153 1 6 Steven 'Van Doren' . R. . 5153 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_N-TIMP-1_MMP-3(deltaC)_complex _Assembly.Sf_category assembly _Assembly.Sf_framecode system_N-TIMP-1_MMP-3(deltaC)_complex _Assembly.Entry_ID 5153 _Assembly.ID 1 _Assembly.Name 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1/MatrixMetalloProteinase-3(E202Q)(deltaC) complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; Present system is contains only the N-terminal domain of the Tissue Inhibitor of Metalloproteinase where as the related system in the X-ray structure (PDB entry 1UEA) has a full length. In addtion, the present system has been studied in solution as a complex with a mutant matrix metalloproteinase-3(E202Q). ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5153 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'N-TIMP-1, inhibitor' 1 $N-TIMP-1 . . . native . . . . . 5153 1 2 'MMP-3, metalloproteinase' 2 $MMP-3 . . . native . . . . . 5153 1 3 'CALCIUM (II) ION, I' 3 $CA . . . native . . . . . 5153 1 4 'CALCIUM (II) ION, II' 3 $CA . . . native . . . . . 5153 1 5 'CALCIUM (II) ION, III' 3 $CA . . . native . . . . . 5153 1 6 'ZINC (II) ION, I' 4 $ZN . . . native . . . . . 5153 1 7 'ZINC (II) ION, II' 4 $ZN . . . native . . . . . 5153 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 1 1 SG . 1 . 1 CYS 70 70 SG . . . . . . . . . . 5153 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 99 99 SG . . . . . . . . . . 5153 1 3 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 124 124 SG . . . . . . . . . . 5153 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1UEA . . . . . . 5153 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1/MatrixMetalloProteinase-3(E202Q)(deltaC) complex' system 5153 1 'N-TIMP-1/MMP-3(deltaC) complex' abbreviation 5153 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'N-TIMP-1 inhibits the enzymatic activity of matrix metalloproteinases-1,-2, &-3 with Ki values less than 2.0 nM' 5153 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N-TIMP-1 _Entity.Sf_category entity _Entity.Sf_framecode N-TIMP-1 _Entity.Entry_ID 5153 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CTCVPPHPQTAFCNSDLVIR AKFVGTPEVNQTTLYQRYEI KMTKMYKGFQALGDAADIRF VYTPAMESVCGYFHRSHNRS EEFLIAGKLQDGLLHITTCS FVAPWNSLSLAQRRGFTKTY TVGCEE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 126 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15120 . MMP3 . . . . . 93.06 161 99.38 100.00 1.87e-113 . . . . 5153 1 2 no BMRB 15395 . MMP3 . . . . . 93.06 161 98.76 99.38 4.49e-112 . . . . 5153 1 3 no BMRB 15396 . MMP3 . . . . . 93.06 161 98.76 99.38 4.49e-112 . . . . 5153 1 4 no BMRB 4173 . SLN . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 5 no BMRB 4364 . stromelysin . . . . . 95.95 166 98.80 99.40 3.43e-116 . . . . 5153 1 6 no BMRB 4365 . stromelysin . . . . . 95.95 166 98.80 99.40 3.43e-116 . . . . 5153 1 7 no BMRB 4366 . stromelysin . . . . . 95.95 166 98.80 99.40 3.43e-116 . . . . 5153 1 8 no BMRB 5099 . MMP-3 . . . . . 100.00 173 100.00 100.00 1.66e-123 . . . . 5153 1 9 no BMRB 5231 . stromelysin . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 10 no PDB 1B3D . Stromelysin-1 . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 11 no PDB 1B8Y . "X-Ray Structure Of Human Stromelysin Catalytic Domain Complexed With Non-Peptide Inhibitors: Implications For Inhibitor Selecti" . . . . . 96.53 167 99.40 100.00 2.08e-118 . . . . 5153 1 12 no PDB 1BIW . "Design And Synthesis Of Conformationally-Constrained Mmp Inhibitors" . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 13 no PDB 1BM6 . "Solution Structure Of The Catalytic Domain Of Human Stromelysin-1 Complexed To A Potent Non-Peptidic Inhibitor, Nmr, 20 Structu" . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 14 no PDB 1BQO . "Discovery Of Potent, Achiral Matrix Metalloproteinase Inhibitors" . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 15 no PDB 1C3I . "Human Stromelysin-1 Catalytic Domain Complexed With Ro-26-2812" . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 16 no PDB 1C8T . "Human Stromelysin-1 (E202q) Catalytic Domain Complexed With Ro-26-2812" . . . . . 95.95 167 100.00 100.00 5.70e-118 . . . . 5153 1 17 no PDB 1CAQ . "X-Ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-Peptide Inhibitors: Implication For Inhibitor Selectiv" . . . . . 97.11 168 99.40 100.00 3.12e-119 . . . . 5153 1 18 no PDB 1CIZ . "X-ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-peptide Inhibitors: Implication For Inhibitor Selectiv" . . . . . 97.11 168 99.40 100.00 3.12e-119 . . . . 5153 1 19 no PDB 1CQR . "Crystal Structure Of The Stromelysin Catalytic Domain At 2.0 A Resolution" . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 20 no PDB 1D5J . "Crystal Structure Of Mmp3 Complexed With A Thiazepine Based Inhibitor." . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 21 no PDB 1D7X . "Crystal Structure Of Mmp3 Complexed With A Modified Proline Scaffold Based Inhibitor." . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 22 no PDB 1D8F . "Crystal Structure Of Mmp3 Complexed With A Piperazine Based Inhibitor." . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 23 no PDB 1D8M . "Crystal Structure Of Mmp3 Complexed With A Heterocycle- Based Inhibitor" . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 24 no PDB 1G05 . "Heterocycle-Based Mmp Inhibitor With P2'substituents" . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 25 no PDB 1G49 . "A Carboxylic Acid Based Inhibitor In Complex With Mmp3" . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 26 no PDB 1G4K . "X-ray Structure Of A Novel Matrix Metalloproteinase Inhibitor Complexed To Stromelysin" . . . . . 97.11 168 99.40 100.00 3.12e-119 . . . . 5153 1 27 no PDB 1HFS . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The N-Carboxy-Alkyl Inhibitor L-764," . . . . . 92.49 160 99.38 100.00 1.28e-112 . . . . 5153 1 28 no PDB 1HY7 . "A Carboxylic Acid Based Inhibitor In Complex With Mmp3" . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 29 no PDB 1OO9 . "Orientation In Solution Of Mmp-3 Catalytic Domain And N- Timp-1 From Residual Dipolar Couplings" . . . . . 97.11 168 99.40 100.00 3.12e-119 . . . . 5153 1 30 no PDB 1QIA . "Crystal Structure Of Stromelysin Catalytic Domain" . . . . . 93.64 162 99.38 100.00 2.50e-114 . . . . 5153 1 31 no PDB 1QIC . "Crystal Structure Of Stromelysin Catalytic Domain" . . . . . 93.06 161 99.38 100.00 1.58e-113 . . . . 5153 1 32 no PDB 1SLM . "Crystal Structure Of Fibroblast Stromelysin-1: The C-Truncated Human Proenzyme" . . . . . 100.00 255 99.42 100.00 5.95e-123 . . . . 5153 1 33 no PDB 1SLN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The N-Carboxy-Alkyl Inhibitor L-702," . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 34 no PDB 1UEA . "Mmp-3TIMP-1 Complex" . . . . . 100.00 173 98.27 98.84 9.83e-121 . . . . 5153 1 35 no PDB 1UMS . "Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile; Nmr Ensemble Of 2" . . . . . 100.00 174 99.42 100.00 8.29e-123 . . . . 5153 1 36 no PDB 1UMT . "Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile; Nmr Average Of 20" . . . . . 100.00 174 99.42 100.00 8.29e-123 . . . . 5153 1 37 no PDB 1USN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With Thiadiazole Inhibitor Pnu-142372" . . . . . 95.38 165 99.39 100.00 9.12e-117 . . . . 5153 1 38 no PDB 2D1O . "Stromelysin-1 (Mmp-3) Complexed To A Hydroxamic Acid Inhibitor" . . . . . 98.84 171 99.42 100.00 2.05e-121 . . . . 5153 1 39 no PDB 2JNP . "Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3) In The Presence Of N-Isobutyl-N-[4- Methoxyphenylsulfonyl]glycyl Hydro" . . . . . 93.06 161 99.38 100.00 1.87e-113 . . . . 5153 1 40 no PDB 2JT5 . "Solution Structure Of Matrix Metalloproteinase 3 (mmp-3) In The Presence Of N-hydroxy-2-[n-(2-hydroxyethyl)biphenyl-4- Sulfonam" . . . . . 93.06 161 99.38 100.00 1.87e-113 . . . . 5153 1 41 no PDB 2JT6 . "Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3) In The Presence Of 3-4'-Cyanobyphenyl-4-Yloxy)-N- Hdydroxypropionamide" . . . . . 93.06 161 99.38 100.00 1.87e-113 . . . . 5153 1 42 no PDB 2SRT . "Catalytic Domain Of Human Stromelysin-1 At Ph 5.5 And 40oc Complexed With Inhibitor" . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 43 no PDB 2USN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With Thiadiazole Inhibitor Pnu-141803" . . . . . 95.38 165 99.39 100.00 9.12e-117 . . . . 5153 1 44 no PDB 3OHL . "Catalytic Domain Of Stromelysin-1 In Complex With N-Hydroxy-2-(4- Methoxy-N-(Pyridine-3-Ylmethyl)phenylsulfonamido)acetamide" . . . . . 96.53 167 99.40 100.00 2.08e-118 . . . . 5153 1 45 no PDB 3OHO . "Catalytic Domain Of Stromelysin-1 In Complex With N-Hydroxy-2-(4- Methylphenylsulfonamido)acetamide" . . . . . 97.69 169 99.41 100.00 6.83e-120 . . . . 5153 1 46 no PDB 3USN . "Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The Thiadiazole Inhibitor Ipnu-107859, Nmr, " . . . . . 97.11 168 99.40 100.00 3.12e-119 . . . . 5153 1 47 no PDB 4DPE . "Structure Of Mmp3 Complexed With A Platinum-based Inhibitor." . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 48 no PDB 4G9L . "Structure Of Mmp3 Complexed With Nngh Inhibitor" . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 49 no PDB 4JA1 . "Structure Of Mmp3 Complexed With A Platinum-based Inhibitor" . . . . . 100.00 173 99.42 100.00 7.58e-123 . . . . 5153 1 50 no DBJ BAD97003 . "matrix metalloproteinase 3 preproprotein variant [Homo sapiens]" . . . . . 100.00 477 99.42 100.00 8.11e-120 . . . . 5153 1 51 no DBJ BAD97011 . "matrix metalloproteinase 3 preproprotein variant [Homo sapiens]" . . . . . 100.00 477 99.42 100.00 8.11e-120 . . . . 5153 1 52 no DBJ BAG36115 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 477 99.42 100.00 8.11e-120 . . . . 5153 1 53 no EMBL CAA28859 . "preprostromelysin [Homo sapiens]" . . . . . 100.00 477 99.42 100.00 8.11e-120 . . . . 5153 1 54 no GB AAA00036 . "prostromelysin=matrix metalloproteinase [human, Peptide, 477 aa]" . . . . . 100.00 477 99.42 100.00 8.11e-120 . . . . 5153 1 55 no GB AAA36321 . "matrix metalloproteinase-3 [Homo sapiens]" . . . . . 100.00 477 99.42 100.00 8.11e-120 . . . . 5153 1 56 no GB AAB36942 . "stromelysin [Homo sapiens]" . . . . . 100.00 477 99.42 100.00 8.11e-120 . . . . 5153 1 57 no GB AAD45887 . "stromelysin catalytic domain [synthetic construct]" . . . . . 100.00 174 99.42 100.00 8.29e-123 . . . . 5153 1 58 no GB AAH69676 . "Matrix metallopeptidase 3 (stromelysin 1, progelatinase) [Homo sapiens]" . . . . . 100.00 477 99.42 100.00 8.11e-120 . . . . 5153 1 59 no REF NP_002413 . "stromelysin-1 preproprotein [Homo sapiens]" . . . . . 100.00 477 99.42 100.00 8.11e-120 . . . . 5153 1 60 no REF XP_002822450 . "PREDICTED: stromelysin-1 [Pongo abelii]" . . . . . 100.00 477 98.27 100.00 3.25e-119 . . . . 5153 1 61 no REF XP_003253099 . "PREDICTED: stromelysin-1 [Nomascus leucogenys]" . . . . . 100.00 477 98.84 100.00 6.18e-120 . . . . 5153 1 62 no REF XP_003828425 . "PREDICTED: stromelysin-1 [Pan paniscus]" . . . . . 100.00 477 99.42 100.00 5.03e-120 . . . . 5153 1 63 no REF XP_004052086 . "PREDICTED: stromelysin-1 [Gorilla gorilla gorilla]" . . . . . 100.00 477 98.27 99.42 2.67e-118 . . . . 5153 1 64 no SP P08254 . "RecName: Full=Stromelysin-1; Short=SL-1; AltName: Full=Matrix metalloproteinase-3; Short=MMP-3; AltName: Full=Transin-1; Flags:" . . . . . 100.00 477 99.42 100.00 8.11e-120 . . . . 5153 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1' common 5153 1 N-TIMP-1 abbreviation 5153 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CYS . 5153 1 2 . THR . 5153 1 3 . CYS . 5153 1 4 . VAL . 5153 1 5 . PRO . 5153 1 6 . PRO . 5153 1 7 . HIS . 5153 1 8 . PRO . 5153 1 9 . GLN . 5153 1 10 . THR . 5153 1 11 . ALA . 5153 1 12 . PHE . 5153 1 13 . CYS . 5153 1 14 . ASN . 5153 1 15 . SER . 5153 1 16 . ASP . 5153 1 17 . LEU . 5153 1 18 . VAL . 5153 1 19 . ILE . 5153 1 20 . ARG . 5153 1 21 . ALA . 5153 1 22 . LYS . 5153 1 23 . PHE . 5153 1 24 . VAL . 5153 1 25 . GLY . 5153 1 26 . THR . 5153 1 27 . PRO . 5153 1 28 . GLU . 5153 1 29 . VAL . 5153 1 30 . ASN . 5153 1 31 . GLN . 5153 1 32 . THR . 5153 1 33 . THR . 5153 1 34 . LEU . 5153 1 35 . TYR . 5153 1 36 . GLN . 5153 1 37 . ARG . 5153 1 38 . TYR . 5153 1 39 . GLU . 5153 1 40 . ILE . 5153 1 41 . LYS . 5153 1 42 . MET . 5153 1 43 . THR . 5153 1 44 . LYS . 5153 1 45 . MET . 5153 1 46 . TYR . 5153 1 47 . LYS . 5153 1 48 . GLY . 5153 1 49 . PHE . 5153 1 50 . GLN . 5153 1 51 . ALA . 5153 1 52 . LEU . 5153 1 53 . GLY . 5153 1 54 . ASP . 5153 1 55 . ALA . 5153 1 56 . ALA . 5153 1 57 . ASP . 5153 1 58 . ILE . 5153 1 59 . ARG . 5153 1 60 . PHE . 5153 1 61 . VAL . 5153 1 62 . TYR . 5153 1 63 . THR . 5153 1 64 . PRO . 5153 1 65 . ALA . 5153 1 66 . MET . 5153 1 67 . GLU . 5153 1 68 . SER . 5153 1 69 . VAL . 5153 1 70 . CYS . 5153 1 71 . GLY . 5153 1 72 . TYR . 5153 1 73 . PHE . 5153 1 74 . HIS . 5153 1 75 . ARG . 5153 1 76 . SER . 5153 1 77 . HIS . 5153 1 78 . ASN . 5153 1 79 . ARG . 5153 1 80 . SER . 5153 1 81 . GLU . 5153 1 82 . GLU . 5153 1 83 . PHE . 5153 1 84 . LEU . 5153 1 85 . ILE . 5153 1 86 . ALA . 5153 1 87 . GLY . 5153 1 88 . LYS . 5153 1 89 . LEU . 5153 1 90 . GLN . 5153 1 91 . ASP . 5153 1 92 . GLY . 5153 1 93 . LEU . 5153 1 94 . LEU . 5153 1 95 . HIS . 5153 1 96 . ILE . 5153 1 97 . THR . 5153 1 98 . THR . 5153 1 99 . CYS . 5153 1 100 . SER . 5153 1 101 . PHE . 5153 1 102 . VAL . 5153 1 103 . ALA . 5153 1 104 . PRO . 5153 1 105 . TRP . 5153 1 106 . ASN . 5153 1 107 . SER . 5153 1 108 . LEU . 5153 1 109 . SER . 5153 1 110 . LEU . 5153 1 111 . ALA . 5153 1 112 . GLN . 5153 1 113 . ARG . 5153 1 114 . ARG . 5153 1 115 . GLY . 5153 1 116 . PHE . 5153 1 117 . THR . 5153 1 118 . LYS . 5153 1 119 . THR . 5153 1 120 . TYR . 5153 1 121 . THR . 5153 1 122 . VAL . 5153 1 123 . GLY . 5153 1 124 . CYS . 5153 1 125 . GLU . 5153 1 126 . GLU . 5153 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . CYS 1 1 5153 1 . THR 2 2 5153 1 . CYS 3 3 5153 1 . VAL 4 4 5153 1 . PRO 5 5 5153 1 . PRO 6 6 5153 1 . HIS 7 7 5153 1 . PRO 8 8 5153 1 . GLN 9 9 5153 1 . THR 10 10 5153 1 . ALA 11 11 5153 1 . PHE 12 12 5153 1 . CYS 13 13 5153 1 . ASN 14 14 5153 1 . SER 15 15 5153 1 . ASP 16 16 5153 1 . LEU 17 17 5153 1 . VAL 18 18 5153 1 . ILE 19 19 5153 1 . ARG 20 20 5153 1 . ALA 21 21 5153 1 . LYS 22 22 5153 1 . PHE 23 23 5153 1 . VAL 24 24 5153 1 . GLY 25 25 5153 1 . THR 26 26 5153 1 . PRO 27 27 5153 1 . GLU 28 28 5153 1 . VAL 29 29 5153 1 . ASN 30 30 5153 1 . GLN 31 31 5153 1 . THR 32 32 5153 1 . THR 33 33 5153 1 . LEU 34 34 5153 1 . TYR 35 35 5153 1 . GLN 36 36 5153 1 . ARG 37 37 5153 1 . TYR 38 38 5153 1 . GLU 39 39 5153 1 . ILE 40 40 5153 1 . LYS 41 41 5153 1 . MET 42 42 5153 1 . THR 43 43 5153 1 . LYS 44 44 5153 1 . MET 45 45 5153 1 . TYR 46 46 5153 1 . LYS 47 47 5153 1 . GLY 48 48 5153 1 . PHE 49 49 5153 1 . GLN 50 50 5153 1 . ALA 51 51 5153 1 . LEU 52 52 5153 1 . GLY 53 53 5153 1 . ASP 54 54 5153 1 . ALA 55 55 5153 1 . ALA 56 56 5153 1 . ASP 57 57 5153 1 . ILE 58 58 5153 1 . ARG 59 59 5153 1 . PHE 60 60 5153 1 . VAL 61 61 5153 1 . TYR 62 62 5153 1 . THR 63 63 5153 1 . PRO 64 64 5153 1 . ALA 65 65 5153 1 . MET 66 66 5153 1 . GLU 67 67 5153 1 . SER 68 68 5153 1 . VAL 69 69 5153 1 . CYS 70 70 5153 1 . GLY 71 71 5153 1 . TYR 72 72 5153 1 . PHE 73 73 5153 1 . HIS 74 74 5153 1 . ARG 75 75 5153 1 . SER 76 76 5153 1 . HIS 77 77 5153 1 . ASN 78 78 5153 1 . ARG 79 79 5153 1 . SER 80 80 5153 1 . GLU 81 81 5153 1 . GLU 82 82 5153 1 . PHE 83 83 5153 1 . LEU 84 84 5153 1 . ILE 85 85 5153 1 . ALA 86 86 5153 1 . GLY 87 87 5153 1 . LYS 88 88 5153 1 . LEU 89 89 5153 1 . GLN 90 90 5153 1 . ASP 91 91 5153 1 . GLY 92 92 5153 1 . LEU 93 93 5153 1 . LEU 94 94 5153 1 . HIS 95 95 5153 1 . ILE 96 96 5153 1 . THR 97 97 5153 1 . THR 98 98 5153 1 . CYS 99 99 5153 1 . SER 100 100 5153 1 . PHE 101 101 5153 1 . VAL 102 102 5153 1 . ALA 103 103 5153 1 . PRO 104 104 5153 1 . TRP 105 105 5153 1 . ASN 106 106 5153 1 . SER 107 107 5153 1 . LEU 108 108 5153 1 . SER 109 109 5153 1 . LEU 110 110 5153 1 . ALA 111 111 5153 1 . GLN 112 112 5153 1 . ARG 113 113 5153 1 . ARG 114 114 5153 1 . GLY 115 115 5153 1 . PHE 116 116 5153 1 . THR 117 117 5153 1 . LYS 118 118 5153 1 . THR 119 119 5153 1 . TYR 120 120 5153 1 . THR 121 121 5153 1 . VAL 122 122 5153 1 . GLY 123 123 5153 1 . CYS 124 124 5153 1 . GLU 125 125 5153 1 . GLU 126 126 5153 1 stop_ save_ save_MMP-3 _Entity.Sf_category entity _Entity.Sf_framecode MMP-3 _Entity.Entry_ID 5153 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'MatrixMetalloProteinases-3(catalytic domain)' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FRTFPGIPKWRKTHLTYRIV NYTPDLPKDAVDSAVEKALK VWEEVTPLTFSRLYEGEADI MISFAVREHGDFYPFDGPGN VLAHAYAPGPGINGDAHFDD DEQWTKDTTGTNLFLVAAHQ IGHSLGLFHSANTEALMYPL YHSLTDLTRFRLSQDDINGI QSLYGPPPDSPET ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 173 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . SWISS-PROT P08254 . 'Stromelysin-1 precursor (SL-1) (Matrix metalloproteinase-3) (MMP-3) (Transin-1)' . . . . . 100.00 477 99.42 100.00 4.94e-98 . . . . 5153 2 . . REF XP_508723 . 'PREDICTED: matrix metalloproteinase 3 isoform 4 [Pan troglodytes]' . . . . . 100.00 477 99.42 100.00 3.42e-98 . . . . 5153 2 . . REF XP_001154004 . 'PREDICTED: matrix metalloproteinase 3 isoform 2 [Pan troglodytes]' . . . . . 100.00 410 99.42 100.00 4.15e-98 . . . . 5153 2 . . REF XP_001153941 . 'PREDICTED: matrix metalloproteinase 3 isoform 1 [Pan troglodytes]' . . . . . 100.00 447 99.42 100.00 7.82e-98 . . . . 5153 2 . . REF NP_002413 . 'matrix metalloproteinase 3 preproprotein [Homo sapiens]' . . . . . 100.00 477 99.42 100.00 4.94e-98 . . . . 5153 2 . . GenBank AAH69676 . 'Matrix metallopeptidase 3 (stromelysin 1, progelatinase) [Homo sapiens]' . . . . . 100.00 477 99.42 100.00 4.94e-98 . . . . 5153 2 . . GenBank AAD45887 . 'stromelysin catalytic domain [synthetic construct]' . . . . . 100.00 174 99.42 100.00 5.51e-97 . . . . 5153 2 . . GenBank AAB36942 . 'stromelysin [Homo sapiens]' . . . . . 100.00 477 99.42 100.00 4.94e-98 . . . . 5153 2 . . GenBank AAA36321 . 'matrix metalloproteinase-3' . . . . . 100.00 477 99.42 100.00 4.94e-98 . . . . 5153 2 . . GenBank AAA00036 . 'prostromelysin=matrix metalloproteinase [human, Peptide, 477 aa]' . . . . . 100.00 477 99.42 100.00 4.94e-98 . . . . 5153 2 . . EMBL CAA28859 . 'preprostromelysin [Homo sapiens]' . . . . . 100.00 477 99.42 100.00 4.94e-98 . . . . 5153 2 . . DBJ BAG36115 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 477 99.42 100.00 4.94e-98 . . . . 5153 2 . . DBJ BAD97011 . 'matrix metalloproteinase 3 preproprotein variant [Homo sapiens]' . . . . . 100.00 477 99.42 100.00 4.94e-98 . . . . 5153 2 . . DBJ BAD97003 . 'matrix metalloproteinase 3 preproprotein variant [Homo sapiens]' . . . . . 100.00 477 99.42 100.00 4.94e-98 . . . . 5153 2 . . PDB 3USN . 'Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1' . . . . . 97.11 168 99.40 100.00 3.46e-94 . . . . 5153 2 . . PDB 2USN . 'Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With Thiadiazole Inhibitor Pnu-141803' . . . . . 95.38 165 99.39 100.00 2.85e-92 . . . . 5153 2 . . PDB 2SRT . 'Catalytic Domain Of Human Stromelysin-1 At Ph 5.5 And 40oc Complexed With Inhibitor' . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . PDB 2JT6 . 'Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3)' . . . . . 93.06 161 99.38 100.00 1.07e-89 . . . . 5153 2 . . PDB 2JT5 . 'Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3)' . . . . . 93.06 161 99.38 100.00 1.07e-89 . . . . 5153 2 . . PDB 2JNP . 'Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3)' . . . . . 93.06 161 99.38 100.00 1.07e-89 . . . . 5153 2 . . PDB 2D1O . 'Stromelysin-1 (Mmp-3) Complexed To A Hydroxamic Acid Inhibitor' . . . . . 98.84 171 99.42 100.00 6.90e-96 . . . . 5153 2 . . PDB 1USN . 'Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1' . . . . . 95.38 165 99.39 100.00 2.85e-92 . . . . 5153 2 . . PDB 1UMT . 'Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile' . . . . . 100.00 174 99.42 100.00 5.51e-97 . . . . 5153 2 . . PDB 1UMS . 'Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile' . . . . . 100.00 174 99.42 100.00 5.51e-97 . . . . 5153 2 . . PDB 1UEA . 'Mmp-3TIMP-1 Complex' . . . . . 100.00 173 98.27 98.84 2.16e-95 . . . . 5153 2 . . PDB 1SLN . 'Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1' . . . . . 99.42 173 99.42 100.00 2.16e-96 . . . . 5153 2 . . PDB 1SLM . 'Crystal Structure Of Fibroblast Stromelysin-1: The C- Truncated Human Proenzyme' . . . . . 100.00 255 99.42 100.00 5.02e-98 . . . . 5153 2 . . PDB 1QIC . 'Crystal Structure Of Stromelysin Catalytic Domain' . . . . . 93.06 161 99.38 100.00 9.41e-90 . . . . 5153 2 . . PDB 1QIA . 'Crystal Structure Of Stromelysin Catalytic Domain' . . . . . 93.64 162 99.38 100.00 2.24e-90 . . . . 5153 2 . . PDB 1OO9 . 'Orientation In Solution Of Mmp-3 Catalytic Domain And N- Timp-1 From Residual Dipolar Couplings' . . . . . 97.11 168 99.40 100.00 3.46e-94 . . . . 5153 2 . . PDB 1HY7 . 'A Carboxylic Acid Based Inhibitor In Complex With Mmp3' . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . PDB 1HFS . 'Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1' . . . . . 92.49 160 99.38 100.00 4.75e-89 . . . . 5153 2 . . PDB 1G4K . 'X-Ray Structure Of A Novel Matrix Metalloproteinase Inhibitor Complexed To Stromelysin' . . . . . 97.11 168 99.40 100.00 3.46e-94 . . . . 5153 2 . . PDB 1G49 . 'A Carboxylic Acid Based Inhibitor In Complex With Mmp3' . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . PDB 1G05 . 'Heterocycle-Based Mmp Inhibitor With P2'substituents' . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . PDB 1D8M . 'Crystal Structure Of Mmp3 Complexed With A Heterocycle- Based Inhibitor' . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . PDB 1D8F . 'Crystal Structure Of Mmp3 Complexed With A Piperazine Based Inhibitor.' . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . PDB 1D7X . 'Crystal Structure Of Mmp3 Complexed With A Modified Proline Scaffold Based Inhibitor.' . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . PDB 1D5J . 'Crystal Structure Of Mmp3 Complexed With A Thiazepine Based Inhibitor.' . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . PDB 1CQR . 'Crystal Structure Of The Stromelysin Catalytic Domain At 2.0 A Resolution' . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . PDB 1CIZ . 'X-Ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-Peptide Inhibitors' . . . . . 97.11 168 99.40 100.00 3.46e-94 . . . . 5153 2 . . PDB 1CAQ . 'X-Ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-Peptide Inhibitors' . . . . . 97.11 168 99.40 100.00 3.46e-94 . . . . 5153 2 . . PDB 1C8T . 'Human Stromelysin-1 (E202q) Catalytic Domain Complexed With Ro-26-2812' . . . . . 95.95 167 100.00 100.00 3.26e-93 . . . . 5153 2 . . PDB 1C3I . 'Human Stromelysin-1 Catalytic Domain Complexed With Ro-26- 2812' . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . PDB 1BQO . 'Discovery Of Potent, Achiral Matrix Metalloproteinase Inhibitors' . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . PDB 1BM6 . 'Solution Structure Of The Catalytic Domain Of Human Stromelysin-1' . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . PDB 1BIW . 'Design And Synthesis Of Conformationally-Constrained Mmp Inhibitors' . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . PDB 1B8Y . 'X-Ray Structure Of Human Stromelysin Catalytic Domain Complexed With Non-Peptide Inhibitors' . . . . . 96.53 167 99.40 100.00 1.51e-93 . . . . 5153 2 . . PDB 1B3D . Stromelysin-1 . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . BMRB 5785 . 'Matrix MetalloProteinases-3 or stromelysin 1' . . . . . 100.00 173 100.00 100.00 1.66e-97 . . . . 5153 2 . . BMRB 5231 . stromelysin . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . BMRB 5099 . 'Metalloproteinases-1/Matrix MetalloProteinase-3(catalytic domain, residue 83-255)' . . . . . 100.00 173 100.00 100.00 1.66e-97 . . . . 5153 2 . . BMRB 4366 . stromelysin . . . . . 95.95 166 98.80 99.40 7.64e-92 . . . . 5153 2 . . BMRB 4365 . stromelysin . . . . . 95.95 166 98.80 99.40 7.64e-92 . . . . 5153 2 . . BMRB 4364 . stromelysin . . . . . 95.95 166 98.80 99.40 7.64e-92 . . . . 5153 2 . . BMRB 4173 . STROMELYSIN-1 . . . . . 100.00 173 99.42 100.00 5.28e-97 . . . . 5153 2 . . BMRB 15396 . MMP3 . . . . . 93.06 161 99.38 100.00 1.07e-89 . . . . 5153 2 . . BMRB 15395 . MMP3 . . . . . 93.06 161 99.38 100.00 1.07e-89 . . . . 5153 2 . . BMRB 15120 . entity_1 . . . . . 93.06 161 99.38 100.00 1.07e-89 . . . . 5153 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MatrixMetalloProteinases-3(catalytic domain)' common 5153 2 MMP-3(deltaC) abbreviation 5153 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PHE . 5153 2 2 . ARG . 5153 2 3 . THR . 5153 2 4 . PHE . 5153 2 5 . PRO . 5153 2 6 . GLY . 5153 2 7 . ILE . 5153 2 8 . PRO . 5153 2 9 . LYS . 5153 2 10 . TRP . 5153 2 11 . ARG . 5153 2 12 . LYS . 5153 2 13 . THR . 5153 2 14 . HIS . 5153 2 15 . LEU . 5153 2 16 . THR . 5153 2 17 . TYR . 5153 2 18 . ARG . 5153 2 19 . ILE . 5153 2 20 . VAL . 5153 2 21 . ASN . 5153 2 22 . TYR . 5153 2 23 . THR . 5153 2 24 . PRO . 5153 2 25 . ASP . 5153 2 26 . LEU . 5153 2 27 . PRO . 5153 2 28 . LYS . 5153 2 29 . ASP . 5153 2 30 . ALA . 5153 2 31 . VAL . 5153 2 32 . ASP . 5153 2 33 . SER . 5153 2 34 . ALA . 5153 2 35 . VAL . 5153 2 36 . GLU . 5153 2 37 . LYS . 5153 2 38 . ALA . 5153 2 39 . LEU . 5153 2 40 . LYS . 5153 2 41 . VAL . 5153 2 42 . TRP . 5153 2 43 . GLU . 5153 2 44 . GLU . 5153 2 45 . VAL . 5153 2 46 . THR . 5153 2 47 . PRO . 5153 2 48 . LEU . 5153 2 49 . THR . 5153 2 50 . PHE . 5153 2 51 . SER . 5153 2 52 . ARG . 5153 2 53 . LEU . 5153 2 54 . TYR . 5153 2 55 . GLU . 5153 2 56 . GLY . 5153 2 57 . GLU . 5153 2 58 . ALA . 5153 2 59 . ASP . 5153 2 60 . ILE . 5153 2 61 . MET . 5153 2 62 . ILE . 5153 2 63 . SER . 5153 2 64 . PHE . 5153 2 65 . ALA . 5153 2 66 . VAL . 5153 2 67 . ARG . 5153 2 68 . GLU . 5153 2 69 . HIS . 5153 2 70 . GLY . 5153 2 71 . ASP . 5153 2 72 . PHE . 5153 2 73 . TYR . 5153 2 74 . PRO . 5153 2 75 . PHE . 5153 2 76 . ASP . 5153 2 77 . GLY . 5153 2 78 . PRO . 5153 2 79 . GLY . 5153 2 80 . ASN . 5153 2 81 . VAL . 5153 2 82 . LEU . 5153 2 83 . ALA . 5153 2 84 . HIS . 5153 2 85 . ALA . 5153 2 86 . TYR . 5153 2 87 . ALA . 5153 2 88 . PRO . 5153 2 89 . GLY . 5153 2 90 . PRO . 5153 2 91 . GLY . 5153 2 92 . ILE . 5153 2 93 . ASN . 5153 2 94 . GLY . 5153 2 95 . ASP . 5153 2 96 . ALA . 5153 2 97 . HIS . 5153 2 98 . PHE . 5153 2 99 . ASP . 5153 2 100 . ASP . 5153 2 101 . ASP . 5153 2 102 . GLU . 5153 2 103 . GLN . 5153 2 104 . TRP . 5153 2 105 . THR . 5153 2 106 . LYS . 5153 2 107 . ASP . 5153 2 108 . THR . 5153 2 109 . THR . 5153 2 110 . GLY . 5153 2 111 . THR . 5153 2 112 . ASN . 5153 2 113 . LEU . 5153 2 114 . PHE . 5153 2 115 . LEU . 5153 2 116 . VAL . 5153 2 117 . ALA . 5153 2 118 . ALA . 5153 2 119 . HIS . 5153 2 120 . GLN . 5153 2 121 . ILE . 5153 2 122 . GLY . 5153 2 123 . HIS . 5153 2 124 . SER . 5153 2 125 . LEU . 5153 2 126 . GLY . 5153 2 127 . LEU . 5153 2 128 . PHE . 5153 2 129 . HIS . 5153 2 130 . SER . 5153 2 131 . ALA . 5153 2 132 . ASN . 5153 2 133 . THR . 5153 2 134 . GLU . 5153 2 135 . ALA . 5153 2 136 . LEU . 5153 2 137 . MET . 5153 2 138 . TYR . 5153 2 139 . PRO . 5153 2 140 . LEU . 5153 2 141 . TYR . 5153 2 142 . HIS . 5153 2 143 . SER . 5153 2 144 . LEU . 5153 2 145 . THR . 5153 2 146 . ASP . 5153 2 147 . LEU . 5153 2 148 . THR . 5153 2 149 . ARG . 5153 2 150 . PHE . 5153 2 151 . ARG . 5153 2 152 . LEU . 5153 2 153 . SER . 5153 2 154 . GLN . 5153 2 155 . ASP . 5153 2 156 . ASP . 5153 2 157 . ILE . 5153 2 158 . ASN . 5153 2 159 . GLY . 5153 2 160 . ILE . 5153 2 161 . GLN . 5153 2 162 . SER . 5153 2 163 . LEU . 5153 2 164 . TYR . 5153 2 165 . GLY . 5153 2 166 . PRO . 5153 2 167 . PRO . 5153 2 168 . PRO . 5153 2 169 . ASP . 5153 2 170 . SER . 5153 2 171 . PRO . 5153 2 172 . GLU . 5153 2 173 . THR . 5153 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PHE 1 1 5153 2 . ARG 2 2 5153 2 . THR 3 3 5153 2 . PHE 4 4 5153 2 . PRO 5 5 5153 2 . GLY 6 6 5153 2 . ILE 7 7 5153 2 . PRO 8 8 5153 2 . LYS 9 9 5153 2 . TRP 10 10 5153 2 . ARG 11 11 5153 2 . LYS 12 12 5153 2 . THR 13 13 5153 2 . HIS 14 14 5153 2 . LEU 15 15 5153 2 . THR 16 16 5153 2 . TYR 17 17 5153 2 . ARG 18 18 5153 2 . ILE 19 19 5153 2 . VAL 20 20 5153 2 . ASN 21 21 5153 2 . TYR 22 22 5153 2 . THR 23 23 5153 2 . PRO 24 24 5153 2 . ASP 25 25 5153 2 . LEU 26 26 5153 2 . PRO 27 27 5153 2 . LYS 28 28 5153 2 . ASP 29 29 5153 2 . ALA 30 30 5153 2 . VAL 31 31 5153 2 . ASP 32 32 5153 2 . SER 33 33 5153 2 . ALA 34 34 5153 2 . VAL 35 35 5153 2 . GLU 36 36 5153 2 . LYS 37 37 5153 2 . ALA 38 38 5153 2 . LEU 39 39 5153 2 . LYS 40 40 5153 2 . VAL 41 41 5153 2 . TRP 42 42 5153 2 . GLU 43 43 5153 2 . GLU 44 44 5153 2 . VAL 45 45 5153 2 . THR 46 46 5153 2 . PRO 47 47 5153 2 . LEU 48 48 5153 2 . THR 49 49 5153 2 . PHE 50 50 5153 2 . SER 51 51 5153 2 . ARG 52 52 5153 2 . LEU 53 53 5153 2 . TYR 54 54 5153 2 . GLU 55 55 5153 2 . GLY 56 56 5153 2 . GLU 57 57 5153 2 . ALA 58 58 5153 2 . ASP 59 59 5153 2 . ILE 60 60 5153 2 . MET 61 61 5153 2 . ILE 62 62 5153 2 . SER 63 63 5153 2 . PHE 64 64 5153 2 . ALA 65 65 5153 2 . VAL 66 66 5153 2 . ARG 67 67 5153 2 . GLU 68 68 5153 2 . HIS 69 69 5153 2 . GLY 70 70 5153 2 . ASP 71 71 5153 2 . PHE 72 72 5153 2 . TYR 73 73 5153 2 . PRO 74 74 5153 2 . PHE 75 75 5153 2 . ASP 76 76 5153 2 . GLY 77 77 5153 2 . PRO 78 78 5153 2 . GLY 79 79 5153 2 . ASN 80 80 5153 2 . VAL 81 81 5153 2 . LEU 82 82 5153 2 . ALA 83 83 5153 2 . HIS 84 84 5153 2 . ALA 85 85 5153 2 . TYR 86 86 5153 2 . ALA 87 87 5153 2 . PRO 88 88 5153 2 . GLY 89 89 5153 2 . PRO 90 90 5153 2 . GLY 91 91 5153 2 . ILE 92 92 5153 2 . ASN 93 93 5153 2 . GLY 94 94 5153 2 . ASP 95 95 5153 2 . ALA 96 96 5153 2 . HIS 97 97 5153 2 . PHE 98 98 5153 2 . ASP 99 99 5153 2 . ASP 100 100 5153 2 . ASP 101 101 5153 2 . GLU 102 102 5153 2 . GLN 103 103 5153 2 . TRP 104 104 5153 2 . THR 105 105 5153 2 . LYS 106 106 5153 2 . ASP 107 107 5153 2 . THR 108 108 5153 2 . THR 109 109 5153 2 . GLY 110 110 5153 2 . THR 111 111 5153 2 . ASN 112 112 5153 2 . LEU 113 113 5153 2 . PHE 114 114 5153 2 . LEU 115 115 5153 2 . VAL 116 116 5153 2 . ALA 117 117 5153 2 . ALA 118 118 5153 2 . HIS 119 119 5153 2 . GLN 120 120 5153 2 . ILE 121 121 5153 2 . GLY 122 122 5153 2 . HIS 123 123 5153 2 . SER 124 124 5153 2 . LEU 125 125 5153 2 . GLY 126 126 5153 2 . LEU 127 127 5153 2 . PHE 128 128 5153 2 . HIS 129 129 5153 2 . SER 130 130 5153 2 . ALA 131 131 5153 2 . ASN 132 132 5153 2 . THR 133 133 5153 2 . GLU 134 134 5153 2 . ALA 135 135 5153 2 . LEU 136 136 5153 2 . MET 137 137 5153 2 . TYR 138 138 5153 2 . PRO 139 139 5153 2 . LEU 140 140 5153 2 . TYR 141 141 5153 2 . HIS 142 142 5153 2 . SER 143 143 5153 2 . LEU 144 144 5153 2 . THR 145 145 5153 2 . ASP 146 146 5153 2 . LEU 147 147 5153 2 . THR 148 148 5153 2 . ARG 149 149 5153 2 . PHE 150 150 5153 2 . ARG 151 151 5153 2 . LEU 152 152 5153 2 . SER 153 153 5153 2 . GLN 154 154 5153 2 . ASP 155 155 5153 2 . ASP 156 156 5153 2 . ILE 157 157 5153 2 . ASN 158 158 5153 2 . GLY 159 159 5153 2 . ILE 160 160 5153 2 . GLN 161 161 5153 2 . SER 162 162 5153 2 . LEU 163 163 5153 2 . TYR 164 164 5153 2 . GLY 165 165 5153 2 . PRO 166 166 5153 2 . PRO 167 167 5153 2 . PRO 168 168 5153 2 . ASP 169 169 5153 2 . SER 170 170 5153 2 . PRO 171 171 5153 2 . GLU 172 172 5153 2 . THR 173 173 5153 2 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 5153 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 5153 3 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5153 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 5153 4 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5153 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $N-TIMP-1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5153 1 2 2 $MMP-3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5153 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5153 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $N-TIMP-1 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5153 1 2 2 $MMP-3 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5153 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 5153 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 13:55:41 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Ca+2] SMILES ACDLabs 10.04 5153 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 5153 CA [Ca++] SMILES CACTVS 3.341 5153 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5153 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 5153 CA InChI=1S/Ca/q+2 InChI InChI 1.03 5153 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 5153 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 5153 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5153 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5153 CA stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 5153 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 14:00:03 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Zn+2] SMILES ACDLabs 10.04 5153 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5153 ZN [Zn++] SMILES CACTVS 3.341 5153 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5153 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5153 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5153 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5153 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 5153 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5153 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5153 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5153 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'N-terminal domain of Tissue Inhibitor of Metalloproteinases-1' '[U-98% 15N; U-98% 2H]' . . 1 $N-TIMP-1 . . 0.3 . . mM . . . . 5153 1 2 'MatrixMetalloProteinases-3(catalytic domain)' '[U-98% 15N; U-98% 2H]' . . 2 $MMP-3 . . 0.3 . . mM . . . . 5153 1 3 Tris [U-2H] . . . . . . 20 . . mM . . . . 5153 1 4 NaCl . . . . . . . 125 . . mM . . . . 5153 1 5 CaCl2 . . . . . . . 10 . . mM . . . . 5153 1 6 NaN3 . . . . . . . 1 . . mM . . . . 5153 1 7 ZnCl2 . . . . . . . 50 . . mM . . . . 5153 1 8 H2O . . . . . . . 93 . . % . . . . 5153 1 9 D2O . . . . . . . 7 . . % . . . . 5153 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5153 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.22 0.05 n/a 5153 1 temperature 307 0.5 K 5153 1 stop_ save_ ############################ # Computer software used # ############################ save_Sybyl_TRIAD _Software.Sf_category software _Software.Sf_framecode Sybyl_TRIAD _Software.Entry_ID 5153 _Software.ID 1 _Software.Name 'Sybyl TRIAD' _Software.Version 6.3 _Software.Details . save_ save_ModelFree _Software.Sf_category software _Software.Sf_framecode ModelFree _Software.Entry_ID 5153 _Software.ID 2 _Software.Name ModelFree _Software.Version 4.1 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5153 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5153 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian Inova . 600 . . . 5153 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5153 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '15N T1 relaxation' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5153 1 2 '15N T2 relaxation' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5153 1 3 'heteronuclear 1H-15N NOE' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5153 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5153 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '15N T1 relaxation' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5153 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '15N T2 relaxation' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5153 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 'heteronuclear 1H-15N NOE' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5153 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5153 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE _Heteronucl_NOE_list.Entry_ID 5153 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $condition_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val . _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID . . 1 $sample_1 . 5153 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . . . 2 2 THR . . . . . . 2 2 THR . . . 0.78988 0.0461 . . . . . . . . . . 5153 1 2 . . . 3 3 CYS . . . . . . 3 3 CYS . . . 0.72767 0.00117 . . . . . . . . . . 5153 1 3 . . . 4 4 VAL . . . . . . 4 4 VAL . . . 0.7034 0.00316 . . . . . . . . . . 5153 1 4 . . . 9 9 GLN . . . . . . 9 9 GLN . . . 0.62824 0.07397 . . . . . . . . . . 5153 1 5 . . . 10 10 THR . . . . . . 10 10 THR . . . 0.82976 0.05307 . . . . . . . . . . 5153 1 6 . . . 11 11 ALA . . . . . . 11 11 ALA . . . 0.71282 0.05718 . . . . . . . . . . 5153 1 7 . . . 12 12 PHE . . . . . . 12 12 PHE . . . 0.63577 0.03363 . . . . . . . . . . 5153 1 8 . . . 13 13 CYS . . . . . . 13 13 CYS . . . 0.71925 0.03559 . . . . . . . . . . 5153 1 9 . . . 15 15 SER . . . . . . 15 15 SER . . . 0.6635 0.05561 . . . . . . . . . . 5153 1 10 . . . 16 16 ASP . . . . . . 16 16 ASP . . . 0.76289 0.04428 . . . . . . . . . . 5153 1 11 . . . 17 17 LEU . . . . . . 17 17 LEU . . . 0.83455 0.03023 . . . . . . . . . . 5153 1 12 . . . 18 18 VAL . . . . . . 18 18 VAL . . . 0.45049 0.04109 . . . . . . . . . . 5153 1 13 . . . 19 19 ILE . . . . . . 19 19 ILE . . . 0.76894 0.03385 . . . . . . . . . . 5153 1 14 . . . 20 20 ARG . . . . . . 20 20 ARG . . . 0.76886 0.09079 . . . . . . . . . . 5153 1 15 . . . 21 21 ALA . . . . . . 21 21 ALA . . . 0.77777 0.05225 . . . . . . . . . . 5153 1 16 . . . 22 22 LYS . . . . . . 22 22 LYS . . . 0.71659 0.01431 . . . . . . . . . . 5153 1 17 . . . 23 23 PHE . . . . . . 23 23 PHE . . . 0.74083 0.05912 . . . . . . . . . . 5153 1 18 . . . 24 24 VAL . . . . . . 24 24 VAL . . . 0.65351 0.03895 . . . . . . . . . . 5153 1 19 . . . 25 25 GLY . . . . . . 25 25 GLY . . . 0.51599 0.02791 . . . . . . . . . . 5153 1 20 . . . 28 28 GLU . . . . . . 28 28 GLU . . . 0.71808 0.03552 . . . . . . . . . . 5153 1 21 . . . 29 29 VAL . . . . . . 29 29 VAL . . . 0.58445 0.0537 . . . . . . . . . . 5153 1 22 . . . 30 30 ASN . . . . . . 30 30 ASN . . . 0.82765 0.06686 . . . . . . . . . . 5153 1 23 . . . 35 35 TYR . . . . . . 35 35 TYR . . . 0.73737 0.02509 . . . . . . . . . . 5153 1 24 . . . 36 36 GLN . . . . . . 36 36 GLN . . . 0.79827 0.13211 . . . . . . . . . . 5153 1 25 . . . 37 37 ARG . . . . . . 37 37 ARG . . . 0.72997 0.06675 . . . . . . . . . . 5153 1 26 . . . 38 38 TYR . . . . . . 38 38 TYR . . . 0.8264 0.03071 . . . . . . . . . . 5153 1 27 . . . 39 39 GLU . . . . . . 39 39 GLU . . . 0.52371 0.07463 . . . . . . . . . . 5153 1 28 . . . 40 40 ILE . . . . . . 40 40 ILE . . . 0.71854 0.05589 . . . . . . . . . . 5153 1 29 . . . 41 41 LYS . . . . . . 41 41 LYS . . . 0.74496 0.06298 . . . . . . . . . . 5153 1 30 . . . 42 42 MET . . . . . . 42 42 MET . . . 0.61142 0.11438 . . . . . . . . . . 5153 1 31 . . . 43 43 THR . . . . . . 43 43 THR . . . 0.76142 0.06857 . . . . . . . . . . 5153 1 32 . . . 44 44 LYS . . . . . . 44 44 LYS . . . 0.67879 0.03523 . . . . . . . . . . 5153 1 33 . . . 45 45 MET . . . . . . 45 45 MET . . . 0.62283 0.0463 . . . . . . . . . . 5153 1 34 . . . 48 48 GLY . . . . . . 48 48 GLY . . . 0.81073 0.11882 . . . . . . . . . . 5153 1 35 . . . 49 49 PHE . . . . . . 49 49 PHE . . . 0.52792 0.07276 . . . . . . . . . . 5153 1 36 . . . 54 54 ASP . . . . . . 54 54 ASP . . . -0.2344 0.04075 . . . . . . . . . . 5153 1 37 . . . 56 56 ALA . . . . . . 56 56 ALA . . . 0.69326 0.02575 . . . . . . . . . . 5153 1 38 . . . 59 59 ARG . . . . . . 59 59 ARG . . . 0.57419 0.02857 . . . . . . . . . . 5153 1 39 . . . 61 61 VAL . . . . . . 61 61 VAL . . . 0.71894 0.08581 . . . . . . . . . . 5153 1 40 . . . 62 62 TYR . . . . . . 62 62 TYR . . . 0.73965 0.05917 . . . . . . . . . . 5153 1 41 . . . 63 63 THR . . . . . . 63 63 THR . . . 0.83377 0.04118 . . . . . . . . . . 5153 1 42 . . . 70 70 CYS . . . . . . 70 70 CYS . . . 0.784 0.00375 . . . . . . . . . . 5153 1 43 . . . 71 71 GLY . . . . . . 71 71 GLY . . . 0.83031 0.10691 . . . . . . . . . . 5153 1 44 . . . 73 73 PHE . . . . . . 73 73 PHE . . . 0.6538 0.08179 . . . . . . . . . . 5153 1 45 . . . 74 74 HIS . . . . . . 74 74 HIS . . . 0.64035 0.0356 . . . . . . . . . . 5153 1 46 . . . 80 80 SER . . . . . . 80 80 SER . . . 0.61472 0.03469 . . . . . . . . . . 5153 1 47 . . . 81 81 GLU . . . . . . 81 81 GLU . . . 0.72049 0.07103 . . . . . . . . . . 5153 1 48 . . . 82 82 GLU . . . . . . 82 82 GLU . . . 0.58992 0.04211 . . . . . . . . . . 5153 1 49 . . . 83 83 PHE . . . . . . 83 83 PHE . . . 0.74753 0.01209 . . . . . . . . . . 5153 1 50 . . . 84 84 LEU . . . . . . 84 84 LEU . . . 0.79494 0.04217 . . . . . . . . . . 5153 1 51 . . . 85 85 ILE . . . . . . 85 85 ILE . . . 0.76752 0.03809 . . . . . . . . . . 5153 1 52 . . . 86 86 ALA . . . . . . 86 86 ALA . . . 0.76983 0.03978 . . . . . . . . . . 5153 1 53 . . . 87 87 GLY . . . . . . 87 87 GLY . . . 0.77216 0.00312 . . . . . . . . . . 5153 1 54 . . . 88 88 LYS . . . . . . 88 88 LYS . . . 0.75851 0.04555 . . . . . . . . . . 5153 1 55 . . . 90 90 GLN . . . . . . 90 90 GLN . . . 0.72569 0.02192 . . . . . . . . . . 5153 1 56 . . . 91 91 ASP . . . . . . 91 91 ASP . . . 0.69118 0.03561 . . . . . . . . . . 5153 1 57 . . . 92 92 GLY . . . . . . 92 92 GLY . . . 0.67448 0.04432 . . . . . . . . . . 5153 1 58 . . . 95 95 HIS . . . . . . 95 95 HIS . . . 0.83652 0.04606 . . . . . . . . . . 5153 1 59 . . . 96 96 ILE . . . . . . 96 96 ILE . . . 0.79271 0.08429 . . . . . . . . . . 5153 1 60 . . . 97 97 THR . . . . . . 97 97 THR . . . 0.74918 0.04205 . . . . . . . . . . 5153 1 61 . . . 98 98 THR . . . . . . 98 98 THR . . . 0.76717 0.02232 . . . . . . . . . . 5153 1 62 . . . 99 99 CYS . . . . . . 99 99 CYS . . . 0.79926 0.09606 . . . . . . . . . . 5153 1 63 . . . 100 100 SER . . . . . . 100 100 SER . . . 0.79217 0.04508 . . . . . . . . . . 5153 1 64 . . . 101 101 PHE . . . . . . 101 101 PHE . . . 0.8199 0.0869 . . . . . . . . . . 5153 1 65 . . . 102 102 VAL . . . . . . 102 102 VAL . . . 0.70846 0.01488 . . . . . . . . . . 5153 1 66 . . . 103 103 ALA . . . . . . 103 103 ALA . . . 0.80891 0.04619 . . . . . . . . . . 5153 1 67 . . . 105 105 TRP . . . . . . 105 105 TRP . . . 0.74565 0.01926 . . . . . . . . . . 5153 1 68 . . . 106 106 ASN . . . . . . 106 106 ASN . . . 0.71372 0.02755 . . . . . . . . . . 5153 1 69 . . . 107 107 SER . . . . . . 107 107 SER . . . 0.67158 0.08608 . . . . . . . . . . 5153 1 70 . . . 108 108 LEU . . . . . . 108 108 LEU . . . 0.8136 0.01977 . . . . . . . . . . 5153 1 71 . . . 109 109 SER . . . . . . 109 109 SER . . . 0.65062 0.02722 . . . . . . . . . . 5153 1 72 . . . 110 110 LEU . . . . . . 110 110 LEU . . . 0.8268 0.0422 . . . . . . . . . . 5153 1 73 . . . 112 112 GLN . . . . . . 112 112 GLN . . . 0.68597 0.00814 . . . . . . . . . . 5153 1 74 . . . 113 113 ARG . . . . . . 113 113 ARG . . . 0.75768 0.01853 . . . . . . . . . . 5153 1 75 . . . 115 115 GLY . . . . . . 115 115 GLY . . . 0.76224 0.06427 . . . . . . . . . . 5153 1 76 . . . 116 116 PHE . . . . . . 116 116 PHE . . . 0.77639 0.05065 . . . . . . . . . . 5153 1 77 . . . 117 117 THR . . . . . . 117 117 THR . . . 0.7223 0.11009 . . . . . . . . . . 5153 1 78 . . . 118 118 LYS . . . . . . 118 118 LYS . . . 0.64717 0.04579 . . . . . . . . . . 5153 1 79 . . . 119 119 THR . . . . . . 119 119 THR . . . 0.71255 0.04128 . . . . . . . . . . 5153 1 80 . . . 120 120 TYR . . . . . . 120 120 TYR . . . 0.70066 0.05841 . . . . . . . . . . 5153 1 81 . . . 121 121 THR . . . . . . 121 121 THR . . . 0.59259 0.01309 . . . . . . . . . . 5153 1 82 . . . 122 122 VAL . . . . . . 122 122 VAL . . . 0.57919 0.03625 . . . . . . . . . . 5153 1 83 . . . 124 124 CYS . . . . . . 124 124 CYS . . . 0.5416 0.02923 . . . . . . . . . . 5153 1 84 . . . 125 125 GLU . . . . . . 125 125 GLU . . . 0.23194 0.01252 . . . . . . . . . . 5153 1 85 . . . 126 126 GLU . . . . . . 126 126 GLU . . . -1.0948 0.1182 . . . . . . . . . . 5153 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_relaxation_label _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_relaxation_label _Heteronucl_T1_list.Entry_ID 5153 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $condition_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID . . 1 $sample_1 . 5153 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 THR N . . 1.0190 0.036 . . . . . 5153 1 2 . 1 1 3 3 CYS N . . 0.9191 0.027 . . . . . 5153 1 3 . 1 1 4 4 VAL N . . 0.9345 0.037 . . . . . 5153 1 4 . 1 1 9 9 GLN N . . 0.8176 0.039 . . . . . 5153 1 5 . 1 1 10 10 THR N . . 0.8097 0.042 . . . . . 5153 1 6 . 1 1 11 11 ALA N . . 0.7158 0.037 . . . . . 5153 1 7 . 1 1 12 12 PHE N . . 0.8077 0.040 . . . . . 5153 1 8 . 1 1 13 13 CYS N . . 0.7627 0.027 . . . . . 5153 1 9 . 1 1 15 15 SER N . . 0.8038 0.033 . . . . . 5153 1 10 . 1 1 16 16 ASP N . . 0.7262 0.067 . . . . . 5153 1 11 . 1 1 17 17 LEU N . . 1.1918 0.121 . . . . . 5153 1 12 . 1 1 19 19 ILE N . . 0.9661 0.077 . . . . . 5153 1 13 . 1 1 20 20 ARG N . . 0.7593 0.027 . . . . . 5153 1 14 . 1 1 21 21 ALA N . . 0.8554 0.044 . . . . . 5153 1 15 . 1 1 22 22 LYS N . . 0.8802 0.036 . . . . . 5153 1 16 . 1 1 23 23 PHE N . . 0.8143 0.030 . . . . . 5153 1 17 . 1 1 24 24 VAL N . . 0.7861 0.021 . . . . . 5153 1 18 . 1 1 25 25 GLY N . . 0.5770 0.016 . . . . . 5153 1 19 . 1 1 28 28 GLU N . . 0.8912 0.043 . . . . . 5153 1 20 . 1 1 29 29 VAL N . . 0.7230 0.073 . . . . . 5153 1 21 . 1 1 30 30 ASN N . . 0.7843 0.039 . . . . . 5153 1 22 . 1 1 35 35 TYR N . . 0.7246 0.045 . . . . . 5153 1 23 . 1 1 36 36 GLN N . . 0.8445 0.039 . . . . . 5153 1 24 . 1 1 37 37 ARG N . . 0.8841 0.068 . . . . . 5153 1 25 . 1 1 38 38 TYR N . . 0.8169 0.040 . . . . . 5153 1 26 . 1 1 39 39 GLU N . . 0.9208 0.026 . . . . . 5153 1 27 . 1 1 40 40 ILE N . . 0.8665 0.026 . . . . . 5153 1 28 . 1 1 41 41 LYS N . . 0.9276 0.019 . . . . . 5153 1 29 . 1 1 42 42 MET N . . 0.8291 0.033 . . . . . 5153 1 30 . 1 1 43 43 THR N . . 0.7547 0.046 . . . . . 5153 1 31 . 1 1 44 44 LYS N . . 1.0030 0.055 . . . . . 5153 1 32 . 1 1 45 45 MET N . . 0.8196 0.025 . . . . . 5153 1 33 . 1 1 48 48 GLY N . . 0.6968 0.051 . . . . . 5153 1 34 . 1 1 49 49 PHE N . . 0.6027 0.029 . . . . . 5153 1 35 . 1 1 54 54 ASP N . . 0.6199 0.034 . . . . . 5153 1 36 . 1 1 56 56 ALA N . . 0.7645 0.043 . . . . . 5153 1 37 . 1 1 58 58 ILE N . . 0.6317 0.029 . . . . . 5153 1 38 . 1 1 59 59 ARG N . . 0.7936 0.025 . . . . . 5153 1 39 . 1 1 61 61 VAL N . . 0.9541 0.041 . . . . . 5153 1 40 . 1 1 62 62 TYR N . . 0.8726 0.045 . . . . . 5153 1 41 . 1 1 63 63 THR N . . 0.8250 0.040 . . . . . 5153 1 42 . 1 1 70 70 CYS N . . 0.8936 0.033 . . . . . 5153 1 43 . 1 1 71 71 GLY N . . 0.8382 0.054 . . . . . 5153 1 44 . 1 1 73 73 PHE N . . 0.7662 0.030 . . . . . 5153 1 45 . 1 1 74 74 HIS N . . 0.8658 0.028 . . . . . 5153 1 46 . 1 1 80 80 SER N . . 0.6680 0.051 . . . . . 5153 1 47 . 1 1 81 81 GLU N . . 0.7733 0.026 . . . . . 5153 1 48 . 1 1 82 82 GLU N . . 0.8403 0.036 . . . . . 5153 1 49 . 1 1 83 83 PHE N . . 0.7980 0.046 . . . . . 5153 1 50 . 1 1 84 84 LEU N . . 0.7782 0.052 . . . . . 5153 1 51 . 1 1 85 85 ILE N . . 0.9689 0.048 . . . . . 5153 1 52 . 1 1 86 86 ALA N . . 0.9276 0.074 . . . . . 5153 1 53 . 1 1 87 87 GLY N . . 1.0224 0.052 . . . . . 5153 1 54 . 1 1 88 88 LYS N . . 0.8857 0.040 . . . . . 5153 1 55 . 1 1 90 90 GLN N . . 0.9891 0.076 . . . . . 5153 1 56 . 1 1 91 91 ASP N . . 0.7961 0.063 . . . . . 5153 1 57 . 1 1 92 92 GLY N . . 0.8032 0.031 . . . . . 5153 1 58 . 1 1 95 95 HIS N . . 0.8718 0.046 . . . . . 5153 1 59 . 1 1 96 96 ILE N . . 0.8620 0.025 . . . . . 5153 1 60 . 1 1 97 97 THR N . . 0.8090 0.037 . . . . . 5153 1 61 . 1 1 98 98 THR N . . 0.8488 0.032 . . . . . 5153 1 62 . 1 1 99 99 CYS N . . 0.7581 0.041 . . . . . 5153 1 63 . 1 1 100 100 SER N . . 0.7980 0.029 . . . . . 5153 1 64 . 1 1 101 101 PHE N . . 0.8488 0.016 . . . . . 5153 1 65 . 1 1 102 102 VAL N . . 0.9699 0.032 . . . . . 5153 1 66 . 1 1 103 103 ALA N . . 0.9699 0.032 . . . . . 5153 1 67 . 1 1 105 105 TRP N . . 0.7473 0.041 . . . . . 5153 1 68 . 1 1 106 106 ASN N . . 0.7479 0.025 . . . . . 5153 1 69 . 1 1 107 107 SER N . . 0.7892 0.023 . . . . . 5153 1 70 . 1 1 108 108 LEU N . . 0.6973 0.056 . . . . . 5153 1 71 . 1 1 109 109 SER N . . 0.8058 0.033 . . . . . 5153 1 72 . 1 1 110 110 LEU N . . 0.8130 0.050 . . . . . 5153 1 73 . 1 1 112 112 GLN N . . 0.7710 0.030 . . . . . 5153 1 74 . 1 1 113 113 ARG N . . 0.8110 0.024 . . . . . 5153 1 75 . 1 1 115 115 GLY N . . 0.8077 0.033 . . . . . 5153 1 76 . 1 1 116 116 PHE N . . 0.7215 0.020 . . . . . 5153 1 77 . 1 1 117 117 THR N . . 0.7446 0.045 . . . . . 5153 1 78 . 1 1 118 118 LYS N . . 0.7158 0.036 . . . . . 5153 1 79 . 1 1 119 119 THR N . . 0.7002 0.021 . . . . . 5153 1 80 . 1 1 120 120 TYR N . . 0.7501 0.034 . . . . . 5153 1 81 . 1 1 121 121 THR N . . 0.6930 0.027 . . . . . 5153 1 82 . 1 1 122 122 VAL N . . 0.8857 0.046 . . . . . 5153 1 83 . 1 1 124 124 CYS N . . 0.7788 0.029 . . . . . 5153 1 84 . 1 1 125 125 GLU N . . 0.5364 0.017 . . . . . 5153 1 85 . 1 1 126 126 GLU N . . 0.7698 0.044 . . . . . 5153 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_T2_relaxation_label _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_relaxation_label _Heteronucl_T2_list.Entry_ID 5153 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $condition_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nx _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID . . 1 $sample_1 . 5153 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 THR N . . 0.048239 0.0025 5.6 1.2 . . . . . 5153 1 2 . 1 1 3 3 CYS N . . 0.048828 0.0034 4.3 1.4 . . . . . 5153 1 3 . 1 1 4 4 VAL N . . 0.050454 0.0026 . . . . . . . 5153 1 4 . 1 1 9 9 GLN N . . 0.050838 0.0028 . . . . . . . 5153 1 5 . 1 1 10 10 THR N . . 0.046040 0.0021 2.7 1.3 . . . . . 5153 1 6 . 1 1 11 11 ALA N . . 0.047755 0.0020 3.4 1.1 . . . . . 5153 1 7 . 1 1 12 12 PHE N . . 0.048123 0.0015 3.4 0.8 . . . . . 5153 1 8 . 1 1 13 13 CYS N . . 0.049019 0.0011 2.2 0.6 . . . . . 5153 1 9 . 1 1 15 15 SER N . . 0.053879 0.0030 . . . . . . . 5153 1 10 . 1 1 17 17 LEU N . . 0.046490 0.0079 6.9 3.7 . . . . . 5153 1 11 . 1 1 18 18 VAL N . . 0.042808 0.0047 8.5 3.5 . . . . . 5153 1 12 . 1 1 19 19 ILE N . . 0.041017 0.0013 8.3 1.4 . . . . . 5153 1 13 . 1 1 20 20 ARG N . . 0.047258 0.0023 . . . . . . . 5153 1 14 . 1 1 21 21 ALA N . . 0.046040 0.0014 2.8 1.0 . . . . . 5153 1 15 . 1 1 22 22 LYS N . . 0.049358 0.0017 2.4 0.9 . . . . . 5153 1 16 . 1 1 23 23 PHE N . . 0.047483 0.0016 3.1 0.9 . . . . . 5153 1 17 . 1 1 24 24 VAL N . . 0.047393 0.0022 4.1 1.0 . . . . . 5153 1 18 . 1 1 25 25 GLY N . . 0.081833 0.0064 . . . . . . . 5153 1 19 . 1 1 28 28 GLU N . . 0.053879 0.0014 1.6 0.8 . . . . . 5153 1 20 . 1 1 29 29 VAL N . . 0.036818 0.0013 11.2 1.7 . . . . . 5153 1 21 . 1 1 30 30 ASN N . . 0.043478 0.0009 5.6 0.8 . . . . . 5153 1 22 . 1 1 35 35 TYR N . . 0.042808 0.0025 5.8 1.7 . . . . . 5153 1 23 . 1 1 36 36 GLN N . . 0.049188 0.0028 2.5 1.2 . . . . . 5153 1 24 . 1 1 37 37 ARG N . . 0.036630 0.0023 11.2 2.0 . . . . . 5153 1 25 . 1 1 38 38 TYR N . . 0.044682 0.0011 5.0 0.8 . . . . . 5153 1 26 . 1 1 39 39 GLU N . . 0.048053 0.0018 4.7 1.0 . . . . . 5153 1 27 . 1 1 40 40 ILE N . . 0.046040 0.0015 3.6 0.8 . . . . . 5153 1 28 . 1 1 41 41 LYS N . . 0.046382 0.0012 2.3 0.6 . . . . . 5153 1 29 . 1 1 42 42 MET N . . 0.046816 0.0008 4.4 0.7 . . . . . 5153 1 30 . 1 1 43 43 THR N . . 0.048169 0.0017 1.7 1.1 . . . . . 5153 1 31 . 1 1 44 44 LYS N . . 0.050761 0.0028 2.2 1.4 . . . . . 5153 1 32 . 1 1 45 45 MET N . . 0.042301 0.0032 5.9 1.8 . . . . . 5153 1 33 . 1 1 48 48 GLY N . . 0.044247 0.0021 5.5 1.5 . . . . . 5153 1 34 . 1 1 49 49 PHE N . . 0.096246 0.0032 . . . . . . . 5153 1 35 . 1 1 54 54 ASP N . . 0.107492 0.0035 . . . . . . . 5153 1 36 . 1 1 56 56 ALA N . . 0.058309 0.0027 . . . . . . . 5153 1 37 . 1 1 58 58 ILE N . . 0.078247 0.0094 . . . . . . . 5153 1 38 . 1 1 59 59 ARG N . . 0.048449 0.0026 4.2 1.1 . . . . . 5153 1 39 . 1 1 61 61 VAL N . . 0.043327 0.0020 6.6 1.3 . . . . . 5153 1 40 . 1 1 62 62 TYR N . . 0.044822 0.0021 4.6 1.1 . . . . . 5153 1 41 . 1 1 63 63 THR N . . 0.044444 0.0016 5.2 1.0 . . . . . 5153 1 42 . 1 1 70 70 CYS N . . 0.038372 0.0028 7.5 2.1 . . . . . 5153 1 43 . 1 1 71 71 GLY N . . 0.037893 0.0024 8.8 2.0 . . . . . 5153 1 44 . 1 1 73 73 PHE N . . 0.045850 0.0012 4.9 0.8 . . . . . 5153 1 45 . 1 1 74 74 HIS N . . 0.048923 0.0032 3.2 1.3 . . . . . 5153 1 46 . 1 1 80 80 SER N . . 0.048780 0.0022 3.8 1.4 . . . . . 5153 1 47 . 1 1 81 81 GLU N . . 0.046794 0.0027 . . . . . . . 5153 1 48 . 1 1 82 82 GLU N . . 0.046232 0.0025 5.4 1.3 . . . . . 5153 1 49 . 1 1 83 83 PHE N . . 0.045766 0.0031 . . . . . . . 5153 1 50 . 1 1 84 84 LEU N . . 0.046168 0.0029 . . . . . . . 5153 1 51 . 1 1 85 85 ILE N . . 0.044563 0.0025 4.7 1.5 . . . . . 5153 1 52 . 1 1 86 86 ALA N . . 0.042069 0.0018 5.8 1.4 . . . . . 5153 1 53 . 1 1 87 87 GLY N . . 0.044883 0.0017 5.5 0.8 . . . . . 5153 1 54 . 1 1 88 88 LYS N . . 0.044091 0.0016 4.4 1.0 . . . . . 5153 1 55 . 1 1 90 90 GLN N . . 0.047641 0.0012 5.2 1.3 . . . . . 5153 1 56 . 1 1 91 91 ASP N . . 0.046554 0.0042 4.8 2.2 . . . . . 5153 1 57 . 1 1 92 92 GLY N . . 0.052029 0.0020 2.6 0.8 . . . . . 5153 1 58 . 1 1 95 95 HIS N . . 0.043649 0.0018 5.8 1.2 . . . . . 5153 1 59 . 1 1 96 96 ILE N . . 0.045475 0.0015 4.8 0.9 . . . . . 5153 1 60 . 1 1 97 97 THR N . . 0.042087 0.0017 6.4 1.1 . . . . . 5153 1 61 . 1 1 98 98 THR N . . 0.042607 0.0027 6.5 1.6 . . . . . 5153 1 62 . 1 1 99 99 CYS N . . 0.044722 0.0021 4.6 1.2 . . . . . 5153 1 63 . 1 1 100 100 SER N . . 0.043440 0.0020 5.7 1.1 . . . . . 5153 1 64 . 1 1 101 101 PHE N . . 0.048285 0.0012 2.5 0.6 . . . . . 5153 1 65 . 1 1 102 102 VAL N . . 0.044483 0.0011 4.3 0.7 . . . . . 5153 1 66 . 1 1 103 103 ALA N . . 0.044424 0.0028 3.8 1.5 . . . . . 5153 1 67 . 1 1 105 105 TRP N . . 0.043687 0.0010 5.6 0.9 . . . . . 5153 1 68 . 1 1 106 106 ASN N . . 0.048590 0.0023 3.8 1.0 . . . . . 5153 1 69 . 1 1 107 107 SER N . . 0.050530 0.0012 2.8 0.7 . . . . . 5153 1 70 . 1 1 108 108 LEU N . . 0.046882 0.0019 3.9 1.4 . . . . . 5153 1 71 . 1 1 109 109 SER N . . 0.047281 0.0014 4.4 0.8 . . . . . 5153 1 72 . 1 1 110 110 LEU N . . 0.045787 0.0027 3.5 1.6 . . . . . 5153 1 73 . 1 1 112 112 GLN N . . 0.047664 0.0029 . . . . . . . 5153 1 74 . 1 1 113 113 ARG N . . 0.048100 0.0019 . . . . . . . 5153 1 75 . 1 1 115 115 GLY N . . 0.042337 0.0034 . . . . . . . 5153 1 76 . 1 1 116 116 PHE N . . 0.048614 0.0016 . . . . . . . 5153 1 77 . 1 1 117 117 THR N . . 0.047778 0.0021 3.2 1.3 . . . . . 5153 1 78 . 1 1 118 118 LYS N . . 0.050709 0.0016 . . . . . . . 5153 1 79 . 1 1 119 119 THR N . . 0.048285 0.0042 . . . . . . . 5153 1 80 . 1 1 120 120 TYR N . . 0.045065 0.0024 5.6 1.3 . . . . . 5153 1 81 . 1 1 121 121 THR N . . 0.048520 0.0025 . . . . . . . 5153 1 82 . 1 1 122 122 VAL N . . 0.050942 0.0022 3.9 1.1 . . . . . 5153 1 83 . 1 1 124 124 CYS N . . 0.057803 0.0039 . . . . . . . 5153 1 84 . 1 1 125 125 GLU N . . 0.125992 0.0069 . . . . . . . 5153 1 85 . 1 1 126 126 GLU N . . 0.190114 0.0243 . . . . . . . 5153 1 stop_ save_ ###################### # Order parameters # ###################### save_S2_parameters_label _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode S2_parameters_label _Order_parameter_list.Entry_ID 5153 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $condition_1 _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID . . 1 $sample_1 . 5153 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 THR N . . 0.847 0.031 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 2 . 1 1 3 3 CYS N . . 0.893 0.009 41.6 3.7 . . . . . . . . . . . . . . . . . . . . . 5153 1 3 . 1 1 4 4 VAL N . . 0.951 0.003 149.5 15.9 . . . . . . . . . . . . . . . . . . . . . 5153 1 4 . 1 1 9 9 GLN N . . 0.939 0.027 260.9 142.5 . . . . . . . . . . . . . . . . . . . . . 5153 1 5 . 1 1 10 10 THR N . . 0.969 0.040 19.3 44.5 . . . . . . . . . . . . . . . . . . . . . 5153 1 6 . 1 1 11 11 ALA N . . 0.939 0.037 211.1 156.1 . . . . . . . . . . . . . . . . . . . . . 5153 1 7 . 1 1 12 12 PHE N . . 0.934 0.026 252.2 129.8 . . . . . . . . . . . . . . . . . . . . . 5153 1 8 . 1 1 13 13 CYS N . . 0.952 0.020 251.7 147.6 . . . . . . . . . . . . . . . . . . . . . 5153 1 9 . 1 1 15 15 SER N . . 0.932 0.026 859.9 1071.4 . . . . . . . . . . . . . . . . . . . . . 5153 1 10 . 1 1 16 16 ASP N . . 0.838 0.110 3018.4 2419.2 . . . . . . . . . . . . . . . . . . . . . 5153 1 11 . 1 1 17 17 LEU N . . 0.767 0.077 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 12 . 1 1 18 18 VAL N . . 0.765 0.131 123.6 107.0 . . . . . . . . . . . . . . . . . . . . . 5153 1 13 . 1 1 19 19 ILE N . . 0.886 0.061 34.7 36.2 . . . . . . . . . . . . . . . . . . . . . 5153 1 14 . 1 1 20 20 ARG N . . 0.864 0.042 5485.3 3372.0 . . . . . . . . . . . . . . . . . . . . . 5153 1 15 . 1 1 21 21 ALA N . . 0.978 0.033 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 16 . 1 1 22 22 LYS N . . 0.937 0.025 97.7 32.8 . . . . . . . . . . . . . . . . . . . . . 5153 1 17 . 1 1 23 23 PHE N . . 0.956 0.028 218.8 162.1 . . . . . . . . . . . . . . . . . . . . . 5153 1 18 . 1 1 24 24 VAL N . . 0.937 0.016 308.5 110.2 . . . . . . . . . . . . . . . . . . . . . 5153 1 19 . 1 1 25 25 GLY N . . 0.581 0.030 1516.8 84.0 . . . . . . . . . . . . . . . . . . . . . 5153 1 20 . 1 1 28 28 GLU N . . 0.935 0.030 139.9 114.5 . . . . . . . . . . . . . . . . . . . . . 5153 1 21 . 1 1 29 29 VAL N . . 0.858 0.073 152.3 120.2 . . . . . . . . . . . . . . . . . . . . . 5153 1 22 . 1 1 30 30 ASN N . . 0.980 0.031 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 23 . 1 1 35 35 TYR N . . 0.924 0.041 97.3 64.3 . . . . . . . . . . . . . . . . . . . . . 5153 1 24 . 1 1 36 36 GLN N . . 0.982 0.028 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 25 . 1 1 37 37 ARG N . . 0.919 0.053 113.2 127.8 . . . . . . . . . . . . . . . . . . . . . 5153 1 26 . 1 1 38 38 TYR N . . 0.980 0.029 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 27 . 1 1 39 39 GLU N . . 0.878 0.028 149.7 61.8 . . . . . . . . . . . . . . . . . . . . . 5153 1 28 . 1 1 40 40 ILE N . . 0.957 0.023 253.3 152.7 . . . . . . . . . . . . . . . . . . . . . 5153 1 29 . 1 1 41 41 LYS N . . 0.991 0.012 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 30 . 1 1 42 42 MET N . . 0.919 0.036 288.1 137.6 . . . . . . . . . . . . . . . . . . . . . 5153 1 31 . 1 1 43 43 THR N . . 0.964 0.043 28.5 74.8 . . . . . . . . . . . . . . . . . . . . . 5153 1 32 . 1 1 44 44 LYS N . . 0.898 0.044 95.5 79.3 . . . . . . . . . . . . . . . . . . . . . 5153 1 33 . 1 1 45 45 MET N . . 0.929 0.018 324.2 103.4 . . . . . . . . . . . . . . . . . . . . . 5153 1 34 . 1 1 48 48 GLY N . . 0.961 0.054 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 35 . 1 1 49 49 PHE N . . 0.502 0.023 1641.6 296.1 . . . . . . . . . . . . . . . . . . . . . 5153 1 36 . 1 1 54 54 ASP N . . 0.453 0.020 673.7 32.4 . . . . . . . . . . . . . . . . . . . . . 5153 1 37 . 1 1 56 56 ALA N . . 0.882 0.033 1330.9 328.4 . . . . . . . . . . . . . . . . . . . . . 5153 1 38 . 1 1 58 58 ILE N . . 0.640 0.076 2614.6 2683.1 . . . . . . . . . . . . . . . . . . . . . 5153 1 39 . 1 1 59 59 ARG N . . 0.911 0.013 307.0 109.3 . . . . . . . . . . . . . . . . . . . . . 5153 1 40 . 1 1 61 61 VAL N . . 0.911 0.038 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 41 . 1 1 62 62 TYR N . . 0.980 0.028 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 42 . 1 1 63 63 THR N . . 0.981 0.027 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 43 . 1 1 70 70 CYS N . . 0.938 0.022 39.2 10.6 . . . . . . . . . . . . . . . . . . . . . 5153 1 44 . 1 1 71 71 GLY N . . 0.974 0.037 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 45 . 1 1 73 73 PHE N . . 0.929 0.032 282.3 138.0 . . . . . . . . . . . . . . . . . . . . . 5153 1 46 . 1 1 74 74 HIS N . . 0.936 0.016 315.6 109.9 . . . . . . . . . . . . . . . . . . . . . 5153 1 47 . 1 1 80 80 SER N . . 0.913 0.050 189.0 131.5 . . . . . . . . . . . . . . . . . . . . . 5153 1 48 . 1 1 81 81 GLU N . . 0.912 0.033 5164.7 3677.1 . . . . . . . . . . . . . . . . . . . . . 5153 1 49 . 1 1 82 82 GLU N . . 0.885 0.032 156.3 97.4 . . . . . . . . . . . . . . . . . . . . . 5153 1 50 . 1 1 83 83 PHE N . . 0.925 0.028 1400.5 439.8 . . . . . . . . . . . . . . . . . . . . . 5153 1 51 . 1 1 84 84 LEU N . . 0.906 0.054 4685.1 3729.2 . . . . . . . . . . . . . . . . . . . . . 5153 1 52 . 1 1 85 85 ILE N . . 0.927 0.041 48.9 48.4 . . . . . . . . . . . . . . . . . . . . . 5153 1 53 . 1 1 86 86 ALA N . . 0.922 0.053 57.3 54.3 . . . . . . . . . . . . . . . . . . . . . 5153 1 54 . 1 1 87 87 GLY N . . 0.884 0.017 21.5 5.6 . . . . . . . . . . . . . . . . . . . . . 5153 1 55 . 1 1 88 88 LYS N . . 0.982 0.026 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 56 . 1 1 90 90 GLN N . . 0.866 0.065 50.2 40.7 . . . . . . . . . . . . . . . . . . . . . 5153 1 57 . 1 1 91 91 ASP N . . 0.920 0.044 197.9 132.3 . . . . . . . . . . . . . . . . . . . . . 5153 1 58 . 1 1 92 92 GLY N . . 0.940 0.021 274.8 133.5 . . . . . . . . . . . . . . . . . . . . . 5153 1 59 . 1 1 95 95 HIS N . . 0.966 0.038 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 60 . 1 1 96 96 ILE N . . 0.978 0.023 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 61 . 1 1 97 97 THR N . . 0.983 0.025 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 62 . 1 1 98 98 THR N . . 0.942 0.024 62.6 32.4 . . . . . . . . . . . . . . . . . . . . . 5153 1 63 . 1 1 99 99 CYS N . . 0.978 0.032 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 64 . 1 1 100 100 SER N . . 0.985 0.022 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 65 . 1 1 101 101 PHE N . . 0.992 0.012 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 66 . 1 1 102 102 VAL N . . 0.933 0.023 98.1 36.3 . . . . . . . . . . . . . . . . . . . . . 5153 1 67 . 1 1 103 103 ALA N . . 0.964 0.029 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 68 . 1 1 105 105 TRP N . . 0.929 0.036 74.5 33.7 . . . . . . . . . . . . . . . . . . . . . 5153 1 69 . 1 1 106 106 ASN N . . 0.950 0.016 235.0 138.6 . . . . . . . . . . . . . . . . . . . . . 5153 1 70 . 1 1 107 107 SER N . . 0.935 0.030 278.1 139.0 . . . . . . . . . . . . . . . . . . . . . 5153 1 71 . 1 1 108 108 LEU N . . 0.958 0.054 6.0 11.9 . . . . . . . . . . . . . . . . . . . . . 5153 1 72 . 1 1 109 109 SER N . . 0.938 0.021 253.5 124.8 . . . . . . . . . . . . . . . . . . . . . 5153 1 73 . 1 1 110 110 LEU N . . 0.972 0.041 . . . . . . . . . . . . . . . . . . . . . . . 5153 1 74 . 1 1 112 112 GLN N . . 0.868 0.026 1371.5 207.4 . . . . . . . . . . . . . . . . . . . . . 5153 1 75 . 1 1 113 113 ARG N . . 0.941 0.018 1503.0 654.4 . . . . . . . . . . . . . . . . . . . . . 5153 1 76 . 1 1 115 115 GLY N . . 0.904 0.067 4936.3 3714.9 . . . . . . . . . . . . . . . . . . . . . 5153 1 77 . 1 1 116 116 PHE N . . 0.865 0.037 5853.8 3166.0 . . . . . . . . . . . . . . . . . . . . . 5153 1 78 . 1 1 117 117 THR N . . 0.936 0.045 190.9 170.2 . . . . . . . . . . . . . . . . . . . . . 5153 1 79 . 1 1 118 118 LYS N . . 0.886 0.030 1841.7 1508.5 . . . . . . . . . . . . . . . . . . . . . 5153 1 80 . 1 1 119 119 THR N . . 0.825 0.032 2556.3 1755.6 . . . . . . . . . . . . . . . . . . . . . 5153 1 81 . 1 1 120 120 TYR N . . 0.944 0.029 244.0 153.4 . . . . . . . . . . . . . . . . . . . . . 5153 1 82 . 1 1 121 121 THR N . . 0.834 0.031 1048.7 170.8 . . . . . . . . . . . . . . . . . . . . . 5153 1 83 . 1 1 122 122 VAL N . . 0.884 0.032 151.2 88.1 . . . . . . . . . . . . . . . . . . . . . 5153 1 84 . 1 1 124 124 CYS N . . 0.838 0.029 872.3 146.4 . . . . . . . . . . . . . . . . . . . . . 5153 1 85 . 1 1 125 125 GLU N . . 0.336 0.025 1181.9 24.3 . . . . . . . . . . . . . . . . . . . . . 5153 1 86 . 1 1 126 126 GLU N . . 0.245 0.039 453.3 40.6 . . . . . . . . . . . . . . . . . . . . . 5153 1 stop_ save_