Structure of PDB 6rx4 Chain A Binding Site BS03

Receptor Information
>6rx4 Chain A (length=474) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDIVELSRLQFALTAMYHFLFVPLTLGMAFLLAIMETVYVLSGKQIYKDM
TKFWGKLFGINFALGVATGLTMEFQFGTNWSYYSHYVGDIFGAPLAIEGL
MAFFLESTFVGLFFFGWDRLGKVQHMCVTWLVALGSNLSALWILVANGWM
QNPIASDFNFETMRMEMVSFSELVLNPVAQVKFVHTVASGYVTGAMFILG
ISAWYMLKGRDFAFAKRSFAIAASFGMAAVLSVIVLGDESGYEMGDVQKT
KLAAIEAEWETPVIGLKELMVQHEERIRNGMKAYSLLEQLRSGSTDQAVR
DQFNSMKKDLGYGLLLKRYTPNVADATEAQIQQATKDSIPRVAPLYFAFR
IMVACGFLLLAIIALSFWSVIRNRIGEKKWLLRAALYGIPLPWIAVEAGW
FVAEYGRQPWAIGEVLPTAVANSSLTAGDLIFSMVLICGLYTLFLVAELF
LMFKFARLGPSSLKTGRYHFEQSS
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 chain6rx4 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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PDB6rx4 Homologous bd oxidases share the same architecture but differ in mechanism.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		R9 F12 A13 A16 F20 F77 F92 M151 W441 E445 R448 Q449 T459
Binding residue
(residue number reindexed from 1)		R8 F11 A12 A15 F19 F76 F91 M150 W400 E404 R407 Q408 T418
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.7: ubiquinol oxidase (electrogenic, proton-motive force generating).
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0009055 electron transfer activity
GO:0016679 oxidoreductase activity, acting on diphenols and related substances as donors
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
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:6rx4, PDBe:6rx4, PDBj:6rx4
PDBsum6rx4
PubMed31723136
UniProtP0ABJ9|CYDA_ECOLI Cytochrome bd-I ubiquinol oxidase subunit 1 (Gene Name=cydA)

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