Structure of PDB 7oy2 Chain C Binding Site BS02

Receptor Information
>7oy2 Chain C (length=454) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WDVIDLSRWQFALTALYHFLFVPLTLGLIFLLAIMETIYVVTGKTIYRDM
TRFWGKLFGINFALGVATGLTMEFQFGTNWSFYSNYVGDIFGAPLAMEAL
MAFFLESTFVGLFFFGWQRLNKYQHLLVTWLVAFGSNLSALWILNANGWM
QYPTGAHFDIDTLRMEMTSFSELVFNPVSQVKFVHTVMAGYVTGAMFIMA
ISAWYLLRGRERNVALRSFAIGSVFGTLAIIGTLQLGDSSAYEVAQVQPV
KLAAMEGENLMAETYPRLQRGRMAWLLMQEISQGNREPHVLQAFRGLEGD
LGYGMLLSRYAPDMNHVTAAQYQAAMRGAIPQVAPVFWSFRIMVGCGSLL
LLVMLIALVQTLRGKIDQHRWVLKMALWSLPLPWIAIEAGWFMTEFGRQP
WAIQDILPTYSAHSALTTGQLAFSLIMIVGLYTLFLIAEVYLMQKYARLG
PSAM
Ligand information
Ligand IDHEB
InChIInChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyNEGHHAJBRZGUAY-RGGAHWMASA-L
SMILES
SoftwareSMILES
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C
FormulaC34 H34 Fe N4 O4
NameHEME B/C;
HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)
ChEMBL
DrugBank
ZINC
PDB chain7oy2 Chain C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7oy2 Mechanistic and structural diversity between cytochrome bd isoforms of Escherichia coli .
Resolution2.06 Å
Binding residue
(original residue number in PDB)		R9 F12 A13 A16 F20 F77 Y84 F92 I144 N148 M151 W441 E445 F446 R448 Q449 A452 T459
Binding residue
(residue number reindexed from 1)		R8 F11 A12 A15 F19 F76 Y83 F91 I143 N147 M150 W391 E395 F396 R398 Q399 A402 T409
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.3: ubiquinol oxidase (H(+)-transporting).
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0009486 cytochrome bo3 ubiquinol oxidase activity
GO:0016682 oxidoreductase activity, acting on diphenols and related substances as donors, oxygen as acceptor
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006119 oxidative phosphorylation
GO:0019646 aerobic electron transport chain
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0070069 cytochrome complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7oy2, PDBe:7oy2, PDBj:7oy2
PDBsum7oy2
PubMed34873041
UniProtP26459|APPC_ECOLI Cytochrome bd-II ubiquinol oxidase subunit 1 (Gene Name=appC)

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