Structure of PDB 7ose Chain A Binding Site BS03

Receptor Information
>7ose Chain A (length=503) Species: 679895 (Escherichia coli BW25113) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WDVIDLSRWQFALTALYHFLFVPLTLGLIFLLAIMETIYVVTGKTIYRDM
TRFWGKLFGINFALGVATGLTMEFQFGTNWSFYSNYVGDIFGAPLAMEAL
MAFFLESTFVGLFFFGWQRLNKYQHLLVTWLVAFGSNLSALWILNANGWM
QYPTGAHFDIDTLRMEMTSFSELVFNPVSQVKFVHTVMAGYVTGAMFIMA
ISAWYLLRGRERNVALRSFAIGSVFGTLAIIGTLQLGDSSAYEVAQVQPV
KLAAMEGEWQTEPAPAPFHVVAWPEQDQERNAFALKIPALLGILATHSLD
KPVPGLKNLMAETYPRLQRGRMAWLLMQEISQGNREPHVLQAFRGLEGDL
GYGMLLSRYAPDMNHVTAAQYQAAMRGAIPQVAPVFWSFRIMVGCGSLLL
LVMLIALVQTLRGKIDQHRWVLKMALWSLPLPWIAIEAGWFMTEFGRQPW
AIQDILPTYSAHSALTTGQLAFSLIMIVGLYTLFLIAEVYLMQKYARLGP
SAM
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 chain7ose Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7ose Structure of Escherichia coli cytochrome bd-II type oxidase with bound aurachin D.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R9 F12 A13 A16 F20 W81 Y84 N148 M151 W441 E445 R448 Q449 T459
Binding residue
(residue number reindexed from 1)		R8 F11 A12 A15 F19 W80 Y83 N147 M150 W440 E444 R447 Q448 T458
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ose, PDBe:7ose, PDBj:7ose
PDBsum7ose
PubMed34764272
UniProtP26459|APPC_ECOLI Cytochrome bd-II ubiquinol oxidase subunit 1 (Gene Name=appC)

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