Structure of PDB 6koe Chain B Binding Site BS01

Receptor Information
>6koe Chain B (length=256) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQSDLILLSIGFMLFIVGVVFVLFTIILVKYRDRKTFLEVVWTVIPILIV
IALSVPTVQTIYSLEKAPEATKDKEPLVVYATSVDWKWVFSYPEQDIETV
NYLNIPVDRPILFKISSADSMASLWIPQLGGQKYAMAGMLMDQYLQADKV
GTYEGRNANFTGEHFADQEFDVNAVTEKDFNSWVKKTQPKLTKEKYDELM
LPENVDELTFSSTHLKYVDHGQDAEYAMEARKRLGYQAVSPHSKTDPFEN
VKKNEF
Ligand information
Ligand IDHEA
InChIInChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1
InChIKeyZGGYGTCPXNDTRV-PRYGPKJJSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)CCC(=O)O)C
CACTVS 3.370CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O
CACTVS 3.370CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O
OpenEye OEToolkits 1.7.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C
ACDLabs 12.01O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C(O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C)/C=C)C
FormulaC49 H56 Fe N4 O6
NameHEME-A
ChEMBL
DrugBank
ZINC
PDB chain6koe Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6koe Structure of the cytochromeaa3-600 heme-copper menaquinol oxidase bound to inhibitor HQNO shows TM0 is part of the quinol binding site.
Resolution3.75 Å
Binding residue
(original residue number in PDB)		F36 I78
Binding residue
(residue number reindexed from 1)		F21 I49
Annotation score1
Enzymatic activity
Enzyme Commision number 1.10.3.-
Gene Ontology
Molecular Function
GO:0004129 cytochrome-c oxidase activity
GO:0005507 copper ion binding
GO:0009486 cytochrome bo3 ubiquinol oxidase activity
GO:0016491 oxidoreductase activity
GO:0016682 oxidoreductase activity, acting on diphenols and related substances as donors, oxygen as acceptor
Biological Process
GO:0022900 electron transport chain
GO:0042773 ATP synthesis coupled electron transport
GO:0055085 transmembrane transport
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0045121 membrane raft

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6koe, PDBe:6koe, PDBj:6koe
PDBsum6koe
PubMed31888984
UniProtP34957|QOX2_BACSU Quinol oxidase subunit 2 (Gene Name=qoxA)

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