Structure of PDB 7q21 Chain d Binding Site BS02

Receptor Information
>7q21 Chain d (length=573) Species: 196627 (Corynebacterium glutamicum ATCC 13032) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTAVAPRVDGHVAPQRPEPTGHARKGSKAWLMMTTTDHKQLGIMYIIMSF
SFFFLGGLMALLIRAELFTPGLQFLSNEQFNQLFTMHGTVMLLLYGTPIV
WGFANYVLPLQIGAPDVAFPRLNAFGFWITTVGGVAMLTGFLTPGGAADF
GWTMYSPLSDAIHSPGLGSDMWIVGVGATGIGSVASAINMLTTILCLRAP
GMTMFRMPIFTWNIFVVSVLALLIFPLLLAAALGVLYDRKLGGHLYDPAN
GGSLLWQHLFWFFGHPEVYVLALPFFGIVSEIIPVFSRKPMFGYVGLIFA
TLSIGALSMAVWAHHMFVTGAVLLPFFSFMTFLISVPTGVKFFNWVGTMW
KGHITWETPMIWSVGFMATFLFGGLTGIMLASPPLDFHLADSYFLIAHFH
YTLFGTVVFASCAGVYFWFPKMTGRMMDERLGKIHFWLTFVGFHGTFLIQ
HWVGNMGMPRRYADYLDSDGFTIYNQISTVFSFLLGLSVIPFIWNVFKSW
RYGELVTVDDPWGYGNSLEWATSCPPPRHNFASLPRIRSERPAFELHYPH
MIERMRAEAHTGHHDDINAPELG
Ligand information
Ligand IDHAS
InChIInChI=1S/C54H66N4O6.Fe/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44;/h10,15,17,19,21,27-31,51,60H,1,11-14,16,18,20,22-26H2,2-9H3,(H4,55,56,57,58,59,61,62,63,64);/q;+2/p-2/b33-17+,34-19+,35-21+,43-27-,44-29-,45-28-,46-27-,47-30-,48-30-,49-28-,50-29-;/t51-;/m0./s1
InChIKeyPDYODZVCODUKFH-ZOMLSHGTSA-L
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=NC1=Cc3n4[Fe][N@]5C(=Cc4c(C=C)c3C)C(=C(CCC(O)=O)C5=CC6=NC(=C2)C(=C6CCC(O)=O)C=O)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7C(=C6CCC(=O)O)C=O)C(=C(C8=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7C(=C6CCC(=O)O)C=O)C(=C(C8=C2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)CCC(=O)O)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=Cc4c(C=C)c3C)C(=C(CCC(O)=O)C5=CC6=NC(=C2)C(=C6CCC(O)=O)C=O)C
FormulaC54 H64 Fe N4 O6
NameHEME-AS
ChEMBL
DrugBank
ZINC
PDB chain7q21 Chain d Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7q21 The respiratory supercomplex from C. glutamicum.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F53 G57 A60 F84 H87 G88 M91 L92 W152 F399 H400 F404 F447 R460 S482 L485
Binding residue
(residue number reindexed from 1)		F53 G57 A60 F84 H87 G88 M91 L92 W152 F399 H400 F404 F447 R460 S482 L485
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.9: cytochrome-c oxidase.
Gene Ontology
Molecular Function
GO:0004129 cytochrome-c oxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006119 oxidative phosphorylation
GO:0009060 aerobic respiration
GO:0015990 electron transport coupled proton transport
GO:0022904 respiratory electron transport chain
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7q21, PDBe:7q21, PDBj:7q21
PDBsum7q21
PubMed34910901
UniProtQ79VD7|COX1_CORGL Cytochrome c oxidase subunit 1 (Gene Name=ctaD)

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