data_509 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 509 _Entry.Title ; Conformational analysis of PKI(5-22)amide, the active inhibitory fragment of the inhibitor protein of the cyclic AMP-dependent protein kinase ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Jennifer Reed . . . 509 2 Jeffrey 'de Ropp' . S. . 509 3 Jill Trewhella . . . 509 4 David Glass . B. . 509 5 William Liddle . K. . 509 6 E. Bradbury . Morton . 509 7 Volker Kinzel . . . 509 8 Donal Walsh . A. . 509 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 509 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 41 509 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 6 . . 2010-06-11 . revision BMRB 'Complete natural source information' 509 5 . . 2008-07-10 . revision BMRB 'Updating non-standard residue' 509 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 509 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 509 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 509 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 509 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 509 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Reed, Jennifer, de Ropp, Jeffrey S., Trewhella, Jill, Glass, David B., Liddle, William K., Bradbury, E. Morton, Kinzel, Volker, Walsh, Donal A., "Conformational analysis of PKI(5-22)amide, the active inhibitory fragment of the inhibitor protein of the cyclic AMP-dependent protein kinase," Biochem. J. 264, 371-380 (1989). ; _Citation.Title ; Conformational analysis of PKI(5-22)amide, the active inhibitory fragment of the inhibitor protein of the cyclic AMP-dependent protein kinase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full . _Citation.Journal_volume 264 _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 371 _Citation.Page_last 380 _Citation.Year 1989 _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 Jennifer Reed . . . 509 1 2 Jeffrey 'de Ropp' . S. . 509 1 3 Jill Trewhella . . . 509 1 4 David Glass . B. . 509 1 5 William Liddle . K. . 509 1 6 E. Bradbury . Morton . 509 1 7 Volker Kinzel . . . 509 1 8 Donal Walsh . A. . 509 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_protein_kinase_inhibitor _Assembly.Sf_category assembly _Assembly.Sf_framecode system_protein_kinase_inhibitor _Assembly.Entry_ID 509 _Assembly.ID 1 _Assembly.Name 'protein kinase inhibitor' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'protein kinase inhibitor' 1 $protein_kinase_inhibitor . . . . . . . . . 509 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'protein kinase inhibitor' system 509 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_protein_kinase_inhibitor _Entity.Sf_category entity _Entity.Sf_framecode protein_kinase_inhibitor _Entity.Entry_ID 509 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'protein kinase inhibitor' _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 TTYADFIASGRTGRRNAIX _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 PDB 1APM . "2.0 Angstrom Refined Crystal Structure Of The Catalytic Subunit Of Camp-Dependent Protein Kinase Complexed With A Peptide Inhib" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 2 no PDB 1ATP . "2.2 Angstrom Refined Crystal Structure Of The Catalytic Subunit Of Camp-Dependent Protein Kinase Complexed With Mnatp And A Pep" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 3 no PDB 1CDK . "Camp-Dependent Protein Kinase Catalytic Subunit (E.C.2.7.1.37) (Protein Kinase A) Complexed With Protein Kinase Inhibitor Pepti" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 4 no PDB 1CMK . "Crystal Structures Of The Myristylated Catalytic Subunit Of Camp- Dependent Protein Kinase Reveal Open And Closed Conformations" . . . . . 94.44 22 100.00 100.00 8.51e-02 . . . . 509 1 5 no PDB 1FMO . "Crystal Structure Of A Polyhistidine-Tagged Recombinant Catalytic Subunit Of Camp-Dependent Protein Kinase Complexed With The P" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 6 no PDB 1JBP . "Crystal Structure Of The Catalytic Subunit Of Camp- Dependent Protein Kinase Complexed With A Substrate Peptide, Adp And Deterg" . . . . . 83.33 20 100.00 100.00 2.29e+00 . . . . 509 1 7 no PDB 1JLU . "Crystal Structure Of The Catalytic Subunit Of Camp-dependent Protein Kinase Complexed With A Phosphorylated Substrate Peptide A" . . . . . 83.33 20 100.00 100.00 2.53e+00 . . . . 509 1 8 no PDB 1L3R . "Crystal Structure Of A Transition State Mimic Of The Catalytic Subunit Of Camp-Dependent Protein Kinase" . . . . . 83.33 20 100.00 100.00 2.29e+00 . . . . 509 1 9 no PDB 1Q24 . "Pka Double Mutant Model Of Pkb In Complex With Mgatp" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 10 no PDB 1Q61 . "Pka Triple Mutant Model Of Pkb" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 11 no PDB 1Q62 . "Pka Double Mutant Model Of Pkb" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 12 no PDB 1Q8T . "The Catalytic Subunit Of Camp-Dependent Protein Kinase (Pka) In Complex With Rho-Kinase Inhibitor Y-27632" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 13 no PDB 1Q8U . "The Catalytic Subunit Of Camp-Dependent Protein Kinase In Complex With Rho-Kinase Inhibitor H-1152p" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 14 no PDB 1Q8W . "The Catalytic Subunit Of Camp-Dependent Protein Kinase In Complex With Rho-Kinase Inhibitor Fasudil (Ha-1077)" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 15 no PDB 1RDQ . "Hydrolysis Of Atp In The Crystal Of Y204a Mutant Of Camp-dependent Protein Kinase" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 16 no PDB 1SMH . "Protein Kinase A Variant Complex With Completely Ordered N- Terminal Helix" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 17 no PDB 1STC . "Camp-Dependent Protein Kinase, Alpha-Catalytic Subunit In Complex With Staurosporine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 18 no PDB 1SVE . "Crystal Structure Of Protein Kinase A In Complex With Azepane Derivative 1" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 19 no PDB 1SVG . "Crystal Structure Of Protein Kinase A In Complex With Azepane Derivative 4" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 20 no PDB 1SVH . "Crystal Structure Of Protein Kinase A In Complex With Azepane Derivative 8" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 21 no PDB 1VEB . "Crystal Structure Of Protein Kinase A In Complex With Azepane Derivative 5" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 22 no PDB 1XH4 . "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 23 no PDB 1XH5 . "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 24 no PDB 1XH6 . "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 25 no PDB 1XH7 . "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 26 no PDB 1XH8 . "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 27 no PDB 1XH9 . "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 28 no PDB 1XHA . "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 29 no PDB 1YDR . "Structure Of Camp-Dependent Protein Kinase, Alpha-Catalytic Subunit In Complex With H7 Protein Kinase Inhibitor 1-(5- Isoquinol" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 30 no PDB 1YDS . "Structure Of Camp-Dependent Protein Kinase, Alpha-Catalytic Subunit In Complex With H8 Protein Kinase Inhibitor [n-(2-Methylami" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 31 no PDB 1YDT . "Structure Of Camp-Dependent Protein Kinase, Alpha-Catalytic Subunit In Complex With H89 Protein Kinase Inhibitor N-[2- (4-Bromo" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 32 no PDB 2C1A . "Structure Of Camp-Dependent Protein Kinase Complexed With Isoquinoline-5-Sulfonic Acid (2-(2-(4-Chlorobenzyloxy) Ethylamino)eth" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 33 no PDB 2C1B . "Structure Of Camp-Dependent Protein Kinase Complexed With (4r,2s)-5'-(4-(4-Chlorobenzyloxy)pyrrolidin-2- Ylmethanesulfonyl)isoq" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 34 no PDB 2CPK . "Crystal Structure Of The Catalytic Subunit Of Cyclic Adenosine Monophosphate-Dependent Protein Kinase" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 35 no PDB 2ERZ . "Crystal Structure Of C-amp Dependent Kinase (pka) Bound To Hydroxyfasudil" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 36 no PDB 2F7E . "Pka Complexed With (S)-2-(1h-Indol-3-Yl)-1-(5-Isoquinolin-6- Yl-Pyridin-3-Yloxymethyl-Etylamine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 37 no PDB 2F7X . "Protein Kinase A Bound To (s)-2-(1h-indol-3-yl)-1-[5-((e)-2- Pyridin-4-yl-vinyl)-pyridin-3-yloxymethyl]-ethylamine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 38 no PDB 2F7Z . "Protein Kinase A Bound To (R)-1-(1h-Indol-3-Ylmethyl)-2-(2- Pyridin-4-Yl-[1,7]naphtyridin-5-Yloxy)-Ehylamine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 39 no PDB 2GFC . "Camp-Dependent Protein Kinase Pka Catalytic Subunit With Pki-5-24" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 40 no PDB 2GNF . "Protein Kinase A Fivefold Mutant Model Of Rho-Kinase With Y- 27632" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 41 no PDB 2GNG . "Protein Kinase A Fivefold Mutant Model Of Rho-Kinase" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 42 no PDB 2GNH . "Pka Five Fold Mutant Model Of Rho-Kinase With H1152p" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 43 no PDB 2GNI . "Pka Fivefold Mutant Model Of Rho-Kinase With Inhibitor Fasudil (Ha1077)" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 44 no PDB 2GNJ . "Pka Three Fold Mutant Model Of Rho-Kinase With Y-27632" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 45 no PDB 2GNL . "Pka Threefold Mutant Model Of Rho-Kinase With Inhibitor H- 1152p" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 46 no PDB 2GU8 . "Discovery Of 2-pyrimidyl-5-amidothiophenes As Novel And Potent Inhibitors For Akt: Synthesis And Sar Studies" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 47 no PDB 2JDS . "Structure Of Camp-Dependent Protein Kinase Complexed With A- 443654" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 48 no PDB 2JDT . "Structure Of Pka-Pkb Chimera Complexed With Isoquinoline-5- Sulfonic Acid (2-(2-(4-Chlorobenzyloxy) Ethylamino)ethyl) Amide" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 49 no PDB 2JDV . "Structure Of Pka-Pkb Chimera Complexed With A-443654" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 50 no PDB 2OH0 . "Crystal Structure Of Protein Kinase A In Complex With Pyridine-Pyrazolopyridine Based Inhibitors" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 51 no PDB 2OJF . "Crystal Structure Of Protein Kinase A In Complex With Pyridine-Pyrazolopyridine Based Inhibitors" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 52 no PDB 2QUR . "Crystal Structure Of F327aK285P MUTANT OF CAMP-Dependent Protein Kinase" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 53 no PDB 2UVX . "Structure Of Pka-Pkb Chimera Complexed With 7-Azaindole" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 54 no PDB 2UVY . "Structure Of Pka-pkb Chimera Complexed With Methyl-(4-(9h- Purin-6-yl)-benzyl)-amine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 55 no PDB 2UVZ . "Structure Of Pka-Pkb Chimera Complexed With C-Phenyl-C-(4-( 9h-Purin-6-Yl)-Phenyl)-Methylamine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 56 no PDB 2UW0 . "Structure Of Pka-Pkb Chimera Complexed With 6-(4-(4-(4- Chloro-Phenyl)-Piperidin-4-Yl)-Phenyl)-9h-Purine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 57 no PDB 2UW3 . "Structure Of Pka-Pkb Chimera Complexed With 5-Methyl-4- Phenyl-1h-Pyrazole" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 58 no PDB 2UW4 . "Structure Of Pka-Pkb Chimera Complexed With 2-(4-(5-Methyl- 1h-Pyrazol-4-Yl)-Phenyl)-Ethylamine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 59 no PDB 2UW5 . "Structure Of Pka-Pkb Chimera Complexed With (R)-2-(4- Chloro-Phenyl)-2-(4-1h-Pyrazol-4-Yl)-Phenyl)-Ethylamine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 60 no PDB 2UW6 . "Structure Of Pka-Pkb Chimera Complexed With (S)-2-(4- Chloro-Phenyl)-2-(4-1h-Pyrazol-4-Yl)-Phenyl)-Ethylamine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 61 no PDB 2UW7 . "Structure Of Pka-Pkb Chimera Complexed With 4-(4-Chloro- Phenyl)-4-(4-(1h-Pyrazol-4-Yl)-Phenyl)-Piperidine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 62 no PDB 2UW8 . "Structure Of Pka-Pkb Chimera Complexed With 2-(4-Chloro- Phenyl)-2-Phenyl-Ethylamine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 63 no PDB 2UZT . "Pka Structures Of Akt, Indazole-Pyridine Inhibitors" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 64 no PDB 2UZU . "Pka Structures Of Indazole-Pyridine Series Of Akt Inhibitors" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 65 no PDB 2UZV . "Pka Structures Of Indazole-pyridine Series Of Akt Inhibitors" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 66 no PDB 2UZW . "Pka Structures Of Indazole-Pyridine Series Of Akt Inhibitors" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 67 no PDB 2VNW . "Structure Of Pka-Pkb Chimera Complexed With (1-(9h-Purin-6- Yl)piperidin-4-Yl)methanamine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 68 no PDB 2VNY . "Structure Of Pka-Pkb Chimera Complexed With (1-(9h-Purin-6- Yl)piperidin-4-Yl)amine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 69 no PDB 2VO0 . "Structure Of Pka-Pkb Chimera Complexed With C-(4-(4- Chlorophenyl)-1-(7h-Pyrrolo(2,3-D)pyrimidin-4-Yl)piperidin- 4-Yl)methylam" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 70 no PDB 2VO3 . "Structure Of Pka-Pkb Chimera Complexed With C-(4-(4- Chlorophenyl)-1-(7h-Pyrrolo(2,3-D)pyrimidin-4-Yl)piperidin- 4-Yl)methylam" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 71 no PDB 2VO6 . "Structure Of Pka-Pkb Chimera Complexed With 4-(4- Chlorobenzyl)-1-(7h-Pyrrolo(2,3-D)pyrimidin-4-Yl)piperidin- 4-Ylamine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 72 no PDB 2VO7 . "Structure Of Pka Complexed With 4-(4-Chlorobenzyl)-1-(7h- Pyrrolo(2,3-D)pyrimidin-4-Yl)piperidin-4-Ylamine" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 73 no PDB 3AMA . "Protein Kinase A Sixfold Mutant Model Of Aurora B With Inhibitor Jnj- 7706621" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 74 no PDB 3AMB . "Protein Kinase A Sixfold Mutant Model Of Aurora B With Inhibitor Vx- 680" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 75 no PDB 3DND . "Camp-dependent Protein Kinase Pka Catalytic Subunit With Pki-5-24" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 76 no PDB 3DNE . "Camp-dependent Protein Kinase Pka Catalytic Subunit With Pki-5-24" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 77 no PDB 3E8C . "Crystal Structures Of The Kinase Domain Of Pka In Complex With Atp- Competitive Inhibitors" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 78 no PDB 3E8E . "Crystal Structures Of The Kinase Domain Of Pka In Complex With Atp- Competitive Inhibitors" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 79 no PDB 3FJQ . "Crystal Structure Of Camp-Dependent Protein Kinase Catalytic Subunit Alpha In Complex With Peptide Inhibitor Pki Alpha (6-25)" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 80 no PDB 3KKV . "Structure Of Pka With A Protein Kinase B-selective Inhibitor." . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 81 no PDB 3L9L . "Crystal Structure Of Pka With Compound 36" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 82 no PDB 3L9M . "Crystal Structure Of Pkab3 (Pka Triple Mutant V123a, L173m, Q181k) With Compound 18" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 83 no PDB 3L9N . "Crystal Structure Of Pkab3 (Pka Triple Mutant V123a, L173m, Q181k) With Compound 27" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 84 no PDB 3MVJ . "Human Cyclic Amp-Dependent Protein Kinase Pka Inhibitor Complex" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 85 no PDB 3NX8 . "Human Camp Dependent Protein Kinase In Complex With Phenol" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 86 no PDB 3OOG . "Human Camp-Dependent Protein Kinase In Complex With A Small Fragment" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 87 no PDB 3OVV . "Human Camp-Dependent Protein Kinase In Complex With An Inhibitor" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 88 no PDB 3OW3 . "Discovery Of Dihydrothieno- And Dihydrofuropyrimidines As Potent Pan Akt Inhibitors" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 89 no PDB 3OWP . "Human Camp-Dependent Protein Kinase In Complex With An Inhibitor" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 90 no PDB 3OXT . "Human Camp-Dependent Protein Kinase In Complex With An Inhibitor" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 91 no PDB 3P0M . "Human Camp-Dependent Protein Kinase In Complex With An Inhibitor" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 92 no PDB 3POO . "Human Camp-Dependent Protein Kinase In Complex With An Inhibitor" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 93 no PDB 3QAL . "Crystal Structure Of Arg280ala Mutant Of Catalytic Subunit Of Camp- Dependent Protein Kinase" . . . . . 94.44 18 100.00 100.00 1.13e-01 . . . . 509 1 94 no PDB 3QAM . "Crystal Structure Of Glu208ala Mutant Of Catalytic Subunit Of Camp- Dependent Protein Kinase" . . . . . 94.44 19 100.00 100.00 1.01e-01 . . . . 509 1 95 no PDB 3VQH . "Bromine Sad Partially Resolves Multiple Binding Modes For Pka Inhibitor H-89" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 96 no PDB 3WYG . "Crystal Structure Of Xpo1p-pki-gsp1p-gtp Complex" . . . . . 94.44 76 100.00 100.00 2.23e-02 . . . . 509 1 97 no PDB 3ZO1 . "The Synthesis And Evaluation Of Diazaspirocyclic Protein Kinase Inhibitors" . . . . . 94.44 18 100.00 100.00 1.13e-01 . . . . 509 1 98 no PDB 3ZO2 . "The Synthesis And Evaluation Of Diazaspirocyclic Protein Kinase Inhibitors" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 99 no PDB 3ZO3 . "The Synthesis And Evaluation Of Diazaspirocyclic Protein Kinase Inhibitors" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 100 no PDB 3ZO4 . "The Synthesis And Evaluation Of Diazaspirocyclic Protein Kinase Inhibitors" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 101 no PDB 4AXA . "Structure Of Pka-pkb Chimera Complexed With (1s)-2-amino-1-( 4-chlorophenyl)-1-(4-(1h-pyrazol-4-yl)phenyl)ethan-1-ol" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 102 no PDB 4C33 . "Pka-s6k1 Chimera Apo" . . . . . 94.44 18 100.00 100.00 1.13e-01 . . . . 509 1 103 no PDB 4C34 . "Pka-s6k1 Chimera With Staurosporine Bound" . . . . . 94.44 18 100.00 100.00 1.13e-01 . . . . 509 1 104 no PDB 4C35 . "Pka-s6k1 Chimera With Compound 1 (nu1085) Bound" . . . . . 94.44 18 100.00 100.00 1.13e-01 . . . . 509 1 105 no PDB 4C36 . "Pka-s6k1 Chimera With Compound 15e (cct147581) Bound" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 106 no PDB 4C37 . "Pka-s6k1 Chimera With Compound 21a (cct196539) Bound" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 107 no PDB 4C38 . "Pka-s6k1 Chimera With Compound 21e (cct239066) Bound" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 108 no PDB 4DFX . "Crystal Structure Of Myristoylated K7c Catalytic Subunit Of Camp- Dependent Protein Kinase In Complex With Sp20 And Amp-Pnp" . . . . . 83.33 20 100.00 100.00 2.29e+00 . . . . 509 1 109 no PDB 4DFZ . "Crystal Structure Of Myristoylated K7c Catalytic Subunit Of Camp- Dependent Protein Kinase In Complex With Sp20" . . . . . 83.33 20 100.00 100.00 2.29e+00 . . . . 509 1 110 no PDB 4DG0 . "Crystal Structure Of Myristoylated Wt Catalytic Subunit Of Camp- Dependent Protein Kinase In Complex With Sp20 And Amp-Pnp" . . . . . 83.33 20 100.00 100.00 2.29e+00 . . . . 509 1 111 no PDB 4DG2 . "Crystal Structure Of Myristoylated Wt Catalytic Subunit Of Camp- Dependent Protein Kinase In Complex With Sp20" . . . . . 83.33 20 100.00 100.00 2.29e+00 . . . . 509 1 112 no PDB 4DG3 . "Crystal Structure Of R336a Mutant Of Camp-dependent Protein Kinase With Unphosphorylated Turn Motif." . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 113 no PDB 4DH1 . "Low Temperature X-ray Structure Of Camp Dependent Protein Kinase A Catalytic Subunit With Low Mg2+, Atp And Ip20" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 114 no PDB 4DH3 . "Low Temperature X-ray Structure Of Camp Dependent Protein Kinase A Catalytic Subunit With High Mg2+, Atp And Ip20" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 115 no PDB 4DH5 . "Room Temperature X-ray Structure Of Camp Dependent Protein Kinase A Catalytic Subunit With High Mg2+, Adp, Phosphate, And Ip20" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 116 no PDB 4DH7 . "Low Temperature X-ray Structure Of Camp Dependent Protein Kinase A Catalytic Subunit With High Mg2+, Amp-pnp And Ip20'" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 117 no PDB 4DH8 . "Room Temperature X-ray Structure Of Camp Dependent Protein Kinase A Catalytic Subunit With High Mg2+, Amp-pnp And Ip20" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 118 no PDB 4HPT . "Crystal Structure Of The Catalytic Subunit Of Camp-dependent Protein Kinase Displaying Complete Phosphoryl Transfer Of Amp-pnp " . . . . . 83.33 20 100.00 100.00 2.53e+00 . . . . 509 1 119 no PDB 4HPU . "Crystal Structure Of The Catalytic Subunit Of Camp-dependent Protein Kinase Displaying Partial Phosphoryl Transfer Of Amp-pnp O" . . . . . 83.33 20 100.00 100.00 2.53e+00 . . . . 509 1 120 no PDB 4IAC . "X-ray Structure Of Camp Dependent Protein Kinase A In Compelx With High Mg2+ Concentration, Amp-pcp And Pseudo-substrate Peptid" . . . . . 83.33 20 100.00 100.00 2.29e+00 . . . . 509 1 121 no PDB 4IAD . "Low Temperature X-ray Structure Of Camp Dependent Protein Kinase A In Compelx With High Mg2+ Concentration, Adp And Phosphoryla" . . . . . 83.33 20 100.00 100.00 2.53e+00 . . . . 509 1 122 no PDB 4IAF . "Room Temperature X-ray Structure Of Camp Dependent Protein Kinase A In Complex With High Mg2+ Concentration, Adp And Phosphoryl" . . . . . 83.33 20 100.00 100.00 2.53e+00 . . . . 509 1 123 no PDB 4IAI . "X-ray Structure Of Camp Dependent Protein Kinase A In Complex With High Ca2+ Concentration, Adp And Phosphorylated Peptide Psp2" . . . . . 83.33 20 100.00 100.00 2.53e+00 . . . . 509 1 124 no PDB 4IAK . "Low Temperature X-ray Structure Of Camp Dependent Protein Kinase A In Complex With High Sr2+ Concentration, Adp And Phosphoryla" . . . . . 83.33 20 100.00 100.00 2.53e+00 . . . . 509 1 125 no PDB 4IAY . "Room Temperature X-ray Structure Of Camp Dependent Protein Kinase A In Complex With High Sr2+ Concentration, Adp And Phosphoryl" . . . . . 83.33 20 100.00 100.00 2.53e+00 . . . . 509 1 126 no PDB 4IAZ . "Structure Of Camp Dependent Protein Kinase A In Complex With High Ba2+ Concentration, Adp And Phosphorylated Peptide Psp20" . . . . . 83.33 20 100.00 100.00 2.53e+00 . . . . 509 1 127 no PDB 4IB0 . "X-ray Structure Of Camp Dependent Protein Kinase A In Complex With High Na+ Concentration, Adp And Phosphorylated Peptide Psp20" . . . . . 83.33 20 100.00 100.00 2.53e+00 . . . . 509 1 128 no PDB 4IB1 . "Structure Of Camp Dependent Protein Kinase A In Complex With High K+ Concentration, Adp And Phosphorylated Peptide Psp20" . . . . . 83.33 20 100.00 100.00 2.53e+00 . . . . 509 1 129 no PDB 4IB3 . "Structure Of Camp Dependent Protein Kinase A In Complex With Adp, Phosphorylated Peptide Psp20, And No Metal" . . . . . 83.33 20 100.00 100.00 2.53e+00 . . . . 509 1 130 no PDB 4IE9 . "Bovine Pka C-alpha In Complex With 3-pyridylmethyl-5-methyl-1h- Pyrazole-3-carboxylate" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 131 no PDB 4IJ9 . "Bovine Pka C-alpha In Complex With 2-[[5-(4-pyridyl)-1h-1,2,4-triazol- 3-yl]sulfanyl]-1-(2-thiophenyl)ethanone" . . . . . 94.44 20 100.00 100.00 1.07e-01 . . . . 509 1 132 no PDB 4O21 . "Product Complex Of Metal-free Pkac, Atp-gamma-s And Sp20" . . . . . 83.33 20 100.00 100.00 2.53e+00 . . . . 509 1 133 no PDB 4O22 . "Binary Complex Of Metal-free Pkac With Sp20" . . . . . 83.33 20 100.00 100.00 2.29e+00 . . . . 509 1 134 no DBJ BAE23970 . "unnamed protein product [Mus musculus]" . . . . . 94.44 76 100.00 100.00 2.48e-02 . . . . 509 1 135 no DBJ BAG34798 . "unnamed protein product [Homo sapiens]" . . . . . 94.44 76 100.00 100.00 2.16e-02 . . . . 509 1 136 no DBJ BAG74186 . "protein kinase (cAMP-dependent, catalytic) inhibitor alpha [synthetic construct]" . . . . . 94.44 76 100.00 100.00 2.10e-02 . . . . 509 1 137 no EMBL CAG33333 . "PKIA [Homo sapiens]" . . . . . 94.44 76 100.00 100.00 2.10e-02 . . . . 509 1 138 no GB AAA39940 . "inhibitor of cAMP-dependent protein kinase [Mus musculus]" . . . . . 94.44 76 100.00 100.00 2.48e-02 . . . . 509 1 139 no GB AAA40867 . "cAMP-dependent protein kinase inhibitor [Rattus norvegicus]" . . . . . 94.44 76 100.00 100.00 2.48e-02 . . . . 509 1 140 no GB AAA72716 . "protein kinase inhibitor [synthetic construct]" . . . . . 94.44 77 100.00 100.00 2.23e-02 . . . . 509 1 141 no GB AAB21141 . "protein kinase inhibitor [Homo sapiens]" . . . . . 94.44 76 100.00 100.00 2.10e-02 . . . . 509 1 142 no GB AAF34733 . "protein kinase inhibitor alpha [Sus scrofa]" . . . . . 94.44 76 100.00 100.00 2.10e-02 . . . . 509 1 143 no PIR A46224 . "3',5'-cyclic adenosine monophosphate-dependent protein kinase inhibitor alpha isoform - rat" . . . . . 94.44 76 100.00 100.00 2.10e-02 . . . . 509 1 144 no REF NP_001032709 . "cAMP-dependent protein kinase inhibitor alpha [Bos taurus]" . . . . . 94.44 76 100.00 100.00 2.29e-02 . . . . 509 1 145 no REF NP_001180351 . "protein kinase (cAMP-dependent, catalytic) inhibitor alpha [Macaca mulatta]" . . . . . 94.44 76 100.00 100.00 2.10e-02 . . . . 509 1 146 no REF NP_006814 . "cAMP-dependent protein kinase inhibitor alpha [Homo sapiens]" . . . . . 94.44 76 100.00 100.00 2.10e-02 . . . . 509 1 147 no REF NP_032888 . "cAMP-dependent protein kinase inhibitor alpha [Mus musculus]" . . . . . 94.44 76 100.00 100.00 2.48e-02 . . . . 509 1 148 no REF NP_446224 . "cAMP-dependent protein kinase inhibitor alpha [Rattus norvegicus]" . . . . . 94.44 76 100.00 100.00 2.48e-02 . . . . 509 1 149 no SP P61925 . "RecName: Full=cAMP-dependent protein kinase inhibitor alpha; Short=PKI-alpha; AltName: Full=cAMP-dependent protein kinase inhib" . . . . . 94.44 76 100.00 100.00 2.10e-02 . . . . 509 1 150 no SP P61926 . "RecName: Full=cAMP-dependent protein kinase inhibitor alpha; Short=PKI-alpha; AltName: Full=cAMP-dependent protein kinase inhib" . . . . . 94.44 76 100.00 100.00 2.10e-02 . . . . 509 1 151 no SP P63248 . "RecName: Full=cAMP-dependent protein kinase inhibitor alpha; Short=PKI-alpha; AltName: Full=cAMP-dependent protein kinase inhib" . . . . . 94.44 76 100.00 100.00 2.48e-02 . . . . 509 1 152 no SP P63249 . "RecName: Full=cAMP-dependent protein kinase inhibitor alpha; Short=PKI-alpha; AltName: Full=cAMP-dependent protein kinase inhib" . . . . . 94.44 76 100.00 100.00 2.48e-02 . . . . 509 1 153 no SP Q3SX13 . "RecName: Full=cAMP-dependent protein kinase inhibitor alpha; Short=PKI-alpha [Bos taurus]" . . . . . 94.44 76 100.00 100.00 2.29e-02 . . . . 509 1 154 no TPG DAA22675 . "TPA: cAMP-dependent protein kinase inhibitor alpha [Bos taurus]" . . . . . 94.44 76 100.00 100.00 2.29e-02 . . . . 509 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PKI (5-22) amide active inhibitory fragment' variant 509 1 'protein kinase inhibitor' common 509 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 . THR . 509 1 2 . THR . 509 1 3 . TYR . 509 1 4 . ALA . 509 1 5 . ASP . 509 1 6 . PHE . 509 1 7 . ILE . 509 1 8 . ALA . 509 1 9 . SER . 509 1 10 . GLY . 509 1 11 . ARG . 509 1 12 . THR . 509 1 13 . GLY . 509 1 14 . ARG . 509 1 15 . ARG . 509 1 16 . ASN . 509 1 17 . ALA . 509 1 18 . ILE . 509 1 19 . NH2 . 509 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 . THR 1 1 509 1 . THR 2 2 509 1 . TYR 3 3 509 1 . ALA 4 4 509 1 . ASP 5 5 509 1 . PHE 6 6 509 1 . ILE 7 7 509 1 . ALA 8 8 509 1 . SER 9 9 509 1 . GLY 10 10 509 1 . ARG 11 11 509 1 . THR 12 12 509 1 . GLY 13 13 509 1 . ARG 14 14 509 1 . ARG 15 15 509 1 . ASN 16 16 509 1 . ALA 17 17 509 1 . ILE 18 18 509 1 . NH2 19 19 509 1 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 509 _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 $protein_kinase_inhibitor . 9986 organism . 'Oryctolagus cuniculus' 'domestic rabbit' . . Eukaryota Metazoa Oryctolagus cuniculus generic . . . . . . . . . . . . . . . . . . . . 509 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 509 _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 $protein_kinase_inhibitor . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 509 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 509 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 509 NH2 N SMILES ACDLabs 10.04 509 NH2 [NH2] SMILES CACTVS 3.341 509 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 509 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 509 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 509 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 509 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 509 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 509 NH2 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 N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 509 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 509 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 509 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 509 NH2 2 . SING N HN2 no N 2 . 509 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 509 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 509 _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 7 . pH 509 1 temperature 298 . K 509 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 509 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 509 _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 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 509 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 509 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 509 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 509 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 509 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 509 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 509 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 TYR HB2 H 1 3 . . 1 . . . . . . . . 509 1 2 . 1 1 3 3 TYR HB3 H 1 3 . . 1 . . . . . . . . 509 1 3 . 1 1 3 3 TYR HD1 H 1 7.12 . . 1 . . . . . . . . 509 1 4 . 1 1 3 3 TYR HD2 H 1 7.12 . . 1 . . . . . . . . 509 1 5 . 1 1 3 3 TYR HE1 H 1 6.81 . . 1 . . . . . . . . 509 1 6 . 1 1 3 3 TYR HE2 H 1 6.81 . . 1 . . . . . . . . 509 1 7 . 1 1 4 4 ALA HB1 H 1 1.31 . . 1 . . . . . . . . 509 1 8 . 1 1 4 4 ALA HB2 H 1 1.31 . . 1 . . . . . . . . 509 1 9 . 1 1 4 4 ALA HB3 H 1 1.31 . . 1 . . . . . . . . 509 1 10 . 1 1 5 5 ASP HB2 H 1 2.7 . . 1 . . . . . . . . 509 1 11 . 1 1 5 5 ASP HB3 H 1 2.7 . . 1 . . . . . . . . 509 1 12 . 1 1 6 6 PHE HB2 H 1 3.1 . . 1 . . . . . . . . 509 1 13 . 1 1 6 6 PHE HB3 H 1 3.1 . . 1 . . . . . . . . 509 1 14 . 1 1 6 6 PHE HD1 H 1 7.2 . . 1 . . . . . . . . 509 1 15 . 1 1 6 6 PHE HD2 H 1 7.2 . . 1 . . . . . . . . 509 1 16 . 1 1 6 6 PHE HE1 H 1 7.32 . . 1 . . . . . . . . 509 1 17 . 1 1 6 6 PHE HE2 H 1 7.32 . . 1 . . . . . . . . 509 1 18 . 1 1 7 7 ILE HB H 1 1.83 . . 1 . . . . . . . . 509 1 19 . 1 1 7 7 ILE HG21 H 1 0.84 . . 1 . . . . . . . . 509 1 20 . 1 1 7 7 ILE HG22 H 1 0.84 . . 1 . . . . . . . . 509 1 21 . 1 1 7 7 ILE HG23 H 1 0.84 . . 1 . . . . . . . . 509 1 22 . 1 1 7 7 ILE HD11 H 1 0.81 . . 1 . . . . . . . . 509 1 23 . 1 1 7 7 ILE HD12 H 1 0.81 . . 1 . . . . . . . . 509 1 24 . 1 1 7 7 ILE HD13 H 1 0.81 . . 1 . . . . . . . . 509 1 25 . 1 1 11 11 ARG HB2 H 1 1.76 . . 1 . . . . . . . . 509 1 26 . 1 1 11 11 ARG HB3 H 1 1.76 . . 1 . . . . . . . . 509 1 27 . 1 1 11 11 ARG HG2 H 1 1.62 . . 1 . . . . . . . . 509 1 28 . 1 1 11 11 ARG HG3 H 1 1.62 . . 1 . . . . . . . . 509 1 29 . 1 1 11 11 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 509 1 30 . 1 1 11 11 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 509 1 31 . 1 1 14 14 ARG HB2 H 1 1.76 . . 1 . . . . . . . . 509 1 32 . 1 1 14 14 ARG HB3 H 1 1.76 . . 1 . . . . . . . . 509 1 33 . 1 1 14 14 ARG HG2 H 1 1.62 . . 1 . . . . . . . . 509 1 34 . 1 1 14 14 ARG HG3 H 1 1.62 . . 1 . . . . . . . . 509 1 35 . 1 1 14 14 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 509 1 36 . 1 1 14 14 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 509 1 37 . 1 1 15 15 ARG HB2 H 1 1.76 . . 1 . . . . . . . . 509 1 38 . 1 1 15 15 ARG HB3 H 1 1.76 . . 1 . . . . . . . . 509 1 39 . 1 1 15 15 ARG HG2 H 1 1.62 . . 1 . . . . . . . . 509 1 40 . 1 1 15 15 ARG HG3 H 1 1.62 . . 1 . . . . . . . . 509 1 41 . 1 1 15 15 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 509 1 42 . 1 1 15 15 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 509 1 43 . 1 1 16 16 ASN HB2 H 1 2.77 . . 1 . . . . . . . . 509 1 44 . 1 1 16 16 ASN HB3 H 1 2.77 . . 1 . . . . . . . . 509 1 45 . 1 1 18 18 ILE HB H 1 1.83 . . 1 . . . . . . . . 509 1 46 . 1 1 18 18 ILE HG21 H 1 0.93 . . 1 . . . . . . . . 509 1 47 . 1 1 18 18 ILE HG22 H 1 0.93 . . 1 . . . . . . . . 509 1 48 . 1 1 18 18 ILE HG23 H 1 0.93 . . 1 . . . . . . . . 509 1 49 . 1 1 18 18 ILE HD11 H 1 0.86 . . 1 . . . . . . . . 509 1 50 . 1 1 18 18 ILE HD12 H 1 0.86 . . 1 . . . . . . . . 509 1 51 . 1 1 18 18 ILE HD13 H 1 0.86 . . 1 . . . . . . . . 509 1 stop_ save_