Structure of PDB 6kob Chain A Binding Site BS04

Receptor Information
>6kob Chain A (length=607) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLILGAQVSIALSTIAIIFVLTYFKKWKWLWSEWITTVDHKKLGIMYIIS
AVIMLFRGGVDGLMMRAQLALPNNSFLDSNHYNEIFTTHGTIMIIFMAMP
FLIGLINVVVPLQIGARDVAFPYLNNLSFWTFFVGAMLFNISFVIGGSPN
AGWTSYMPLASNDMSPGPGENYYLLGLQIAGIGTLMTGINFMVTILKMRT
KGMTLMRMPMFTWTTLITMVIIVFAFPVLTVALALLSFDRLFGAHFFTLE
AGGMPMLWANLFWIWGHPEVYIVILPAFGIFSEIISSFARKQLFGYKAMV
GSIIAISVLSFLVWTHHFFTMGNSASVNSFFSITTMAISIPTGVKIFNWL
FTMYKGRISFTTPMLWALAFIPNFVIGGVTGVMLAMAAADYQYHNTYFLV
SHFHYVLIAGTVFACFAGFIFWYPKMFGHKLNERIGKWFFWIFMIGFNIC
FFPQYFLGLQGMPRRIYTYGPNDGWTTLNFISTVGAFMMGVGFLILCYNI
YYSGVGRTLDWATSSAIPPHYNFAVLPEVKSQDAFLHMKEEKTELYPESK
FKKIHMPSNSGRPFFMSVAFGLAGFGLVFEWYWMGVVGLIGVLLCMVLRS
FEYDNGY
Ligand information
Ligand IDMQ7
InChIInChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+
InChIKeyRAKQPZMEYJZGPI-LJWNYQGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C
CACTVS 3.341CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O
ACDLabs 10.04O=C2c1c(cccc1)C(=O)C(=C2C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
CACTVS 3.341CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
FormulaC46 H64 O2
NameMENAQUINONE-7
ChEMBLCHEMBL1230575
DrugBankDB13075
ZINCZINC000058638423
PDB chain6kob Chain A Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kob Structure of the cytochromeaa3-600 heme-copper menaquinol oxidase bound to inhibitor HQNO shows TM0 is part of the quinol binding site.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		I23 I66
Binding residue
(residue number reindexed from 1)		I10 I53
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H102 D131 W166 G196 T197 H280 E282 Y284 S295 H329 H330 T355 K358 R477
Catalytic site (residue number reindexed from 1) H89 D118 W153 G183 T184 H267 E269 Y271 S282 H316 H317 T342 K345 R464
Enzyme Commision number 1.10.3.-
Gene Ontology
Molecular Function
GO:0004129 cytochrome-c oxidase activity
GO:0005507 copper ion binding
GO:0016491 oxidoreductase 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:0009060 aerobic respiration
GO:0015990 electron transport coupled proton transport
GO:0022904 respiratory electron transport chain
GO:0042773 ATP synthesis coupled electron transport
GO:1902600 proton transmembrane transport
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:6kob, PDBe:6kob, PDBj:6kob
PDBsum6kob
PubMed31888984
UniProtP34956|QOX1_BACSU Quinol oxidase subunit 1 (Gene Name=qoxB)

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