data_2506 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Heteronuclear Three-Dimensional NMR Spectroscopy of the Inflammatory Protein C5a ; _BMRB_accession_number 2506 _BMRB_flat_file_name bmr2506.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zuiderweg Erik R.P. . 2 Fesik Stephen W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-17 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Zuiderweg, Erik R. P., Fesik, Stephen W., "Heteronuclear Three-Dimensional NMR Spectroscopy of the Inflammatory Protein C5a," Biochemistry 28 (6), 2387-2391 (1989). ; _Citation_title 'Heteronuclear Three-Dimensional NMR Spectroscopy of the Inflammatory Protein C5a' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zuiderweg Erik R.P. . 2 Fesik Stephen W. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 28 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2387 _Page_last 2391 _Year 1989 _Details . save_ ################################## # Molecular system description # ################################## save_system_complement_protein_C5a _Saveframe_category molecular_system _Mol_system_name 'complement protein C5a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'complement protein C5a' $complement_protein_C5a stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_complement_protein_C5a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'complement protein C5a' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; MTLQKKIEEIAAKYKHSVVK KCCYDGACVNNDETCEQRAA RISLGPRCIKAFTECCVVAS QLRANISHKDMQLGR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 LEU 4 GLN 5 LYS 6 LYS 7 ILE 8 GLU 9 GLU 10 ILE 11 ALA 12 ALA 13 LYS 14 TYR 15 LYS 16 HIS 17 SER 18 VAL 19 VAL 20 LYS 21 LYS 22 CYS 23 CYS 24 TYR 25 ASP 26 GLY 27 ALA 28 CYS 29 VAL 30 ASN 31 ASN 32 ASP 33 GLU 34 THR 35 CYS 36 GLU 37 GLN 38 ARG 39 ALA 40 ALA 41 ARG 42 ILE 43 SER 44 LEU 45 GLY 46 PRO 47 ARG 48 CYS 49 ILE 50 LYS 51 ALA 52 PHE 53 THR 54 GLU 55 CYS 56 CYS 57 VAL 58 VAL 59 ALA 60 SER 61 GLN 62 LEU 63 ARG 64 ALA 65 ASN 66 ILE 67 SER 68 HIS 69 LYS 70 ASP 71 MET 72 GLN 73 LEU 74 GLY 75 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 2196 "complement protein C5a" 100.00 75 100.00 100.00 1.32e-46 PDB 1CFA "Solution Structure Of A Semi-Synthetic C5a Receptor Antagonist At Ph 5.2, 303k, Nmr, 20 Structures" 92.00 71 98.55 98.55 2.35e-40 PDB 1KJS "Nmr Solution Structure Of C5a At Ph 5.2, 303k, 20 Structures" 97.33 74 100.00 100.00 8.29e-45 PDB 3CU7 "Human Complement Component 5" 98.67 1676 100.00 100.00 2.89e-44 PDB 3HQA "Crystal Structure Of Human Desarg-C5a" 96.00 73 100.00 100.00 4.22e-44 PDB 3HQB "Crystal Structure Of Human Desarg-C5a" 96.00 73 100.00 100.00 4.22e-44 PDB 3KLS "Structure Of Complement C5 In Complex With Ssl7" 98.67 1676 100.00 100.00 2.89e-44 PDB 3KM9 "Structure Of Complement C5 In Complex With The C-Terminal Beta-Grasp Domain Of Ssl7" 98.67 1676 100.00 100.00 2.89e-44 PDB 3PRX "Structure Of Complement C5 In Complex With Cvf And Ssl7" 98.67 1676 100.00 100.00 2.89e-44 PDB 3PVM "Structure Of Complement C5 In Complex With Cvf" 98.67 1676 100.00 100.00 2.89e-44 PDB 4E0S "Crystal Structure Of C5b-6" 98.67 1676 100.00 100.00 2.89e-44 PDB 4P39 "Crystal Structure Of The Human C5ar Antagonist C5a-a8" 90.67 77 97.06 97.06 5.74e-38 PDB 4UU9 "Crystal Structure Of The Human C5a In Complex With Medi7814 A Neutralising Antibody" 98.67 75 100.00 100.00 9.66e-46 DBJ BAD92268 "complement component 5 variant [Homo sapiens]" 98.67 1106 100.00 100.00 1.65e-44 GB AAA51856 "complement component C5, partial [Homo sapiens]" 98.67 1265 100.00 100.00 1.11e-43 GB AAA51925 "complement component C5 [Homo sapiens]" 98.67 1676 100.00 100.00 2.89e-44 GB AAA72273 "C5a complement component [synthetic construct]" 100.00 75 100.00 100.00 1.32e-46 GB AAB35171 "anaphylatoxin C5a analog [synthetic construct]" 97.33 74 98.63 98.63 6.70e-44 GB AAI13739 "Complement component 5 [Homo sapiens]" 98.67 1676 100.00 100.00 2.89e-44 REF NP_001726 "complement C5 preproprotein [Homo sapiens]" 98.67 1676 100.00 100.00 2.89e-44 REF XP_011517282 "PREDICTED: complement C5 isoform X1 [Homo sapiens]" 98.67 1681 100.00 100.00 2.90e-44 REF XP_011517283 "PREDICTED: complement C5 isoform X2 [Homo sapiens]" 98.67 1172 100.00 100.00 1.85e-44 REF XP_011517284 "PREDICTED: complement C5 isoform X3 [Homo sapiens]" 98.67 902 100.00 100.00 9.27e-45 SP P01031 "RecName: Full=Complement C5; AltName: Full=C3 and PZP-like alpha-2-macroglobulin domain-containing protein 4; Contains: RecName" 98.67 1676 100.00 100.00 2.89e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $complement_protein_C5a Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $complement_protein_C5a 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.45 . na temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label '[15N, 15N]NH4NO3' H . NH4 ppm 20.68 . . . . . $entry_citation $entry_citation 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'complement protein C5a' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 THR N N 117.01 . 1 2 . 3 LEU N N 124.56 . 1 3 . 4 GLN N N 118.09 . 1 4 . 6 LYS N N 121.33 . 1 5 . 9 GLU N N 118.86 . 1 6 . 10 ILE N N 121.48 . 1 7 . 11 ALA N N 122.1 . 1 8 . 12 ALA N N 118.09 . 1 9 . 13 LYS N N 115.78 . 1 10 . 14 TYR N N 120.86 . 1 11 . 16 HIS N N 117.47 . 1 12 . 17 SER N N 122.87 . 1 13 . 18 VAL N N 121.64 . 1 14 . 19 VAL N N 120.09 . 1 15 . 20 LYS N N 120.86 . 1 16 . 21 LYS N N 118.09 . 1 17 . 23 CYS N N 118.4 . 1 18 . 24 TYR N N 119.48 . 1 19 . 25 ASP N N 118.4 . 1 20 . 26 GLY N N 111.77 . 1 21 . 27 ALA N N 120.4 . 1 22 . 28 CYS N N 117.94 . 1 23 . 29 VAL N N 123.95 . 1 24 . 30 ASN N N 124.72 . 1 25 . 32 ASP N N 117.32 . 1 26 . 33 GLU N N 119.01 . 1 27 . 34 THR N N 113 . 1 28 . 35 CYS N N 119.32 . 1 29 . 36 GLU N N 118.86 . 1 30 . 37 GLN N N 121.02 . 1 31 . 38 ARG N N 118.4 . 1 32 . 39 ALA N N 122.87 . 1 33 . 40 ALA N N 117.78 . 1 34 . 41 ARG N N 114.39 . 1 35 . 42 ILE N N 122.1 . 1 36 . 43 SER N N 122.71 . 1 37 . 44 LEU N N 120.86 . 1 38 . 45 GLY N N 109.77 . 1 39 . 47 ARG N N 119.63 . 1 40 . 48 CYS N N 119.01 . 1 41 . 49 ILE N N 119.79 . 1 42 . 50 LYS N N 123.33 . 1 43 . 51 ALA N N 123.49 . 1 44 . 52 PHE N N 118.24 . 1 45 . 53 THR N N 115.47 . 1 46 . 54 GLU N N 121.48 . 1 47 . 55 CYS N N 116.24 . 1 48 . 56 CYS N N 120.71 . 1 49 . 57 VAL N N 124.72 . 1 50 . 58 VAL N N 121.17 . 1 51 . 59 ALA N N 121.48 . 1 52 . 60 SER N N 113.47 . 1 53 . 61 GLN N N 123.02 . 1 54 . 63 ARG N N 119.48 . 1 55 . 64 ALA N N 123.33 . 1 56 . 65 ASN N N 118.09 . 1 57 . 66 ILE N N 121.17 . 1 58 . 67 SER N N 118.86 . 1 59 . 68 HIS N N 121.02 . 1 60 . 69 LYS N N 122.78 . 1 61 . 70 ASP N N 120.59 . 1 62 . 73 LEU N N 124.18 . 1 63 . 74 GLY N N 110.43 . 1 stop_ save_