Structure of PDB 6hwh Chain b Binding Site BS04

Receptor Information
>6hwh Chain b (length=536) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPDFAKLAAAQGDAIDSRYHPSAAVRRQLNKVFPTHWSFLLGEIALYSFI
ILLLTGVWLTLFFDPSMAHVTYDGVYQPLRGVQMSRAYETALDISFEVRG
GLFVRQVHHWAALMFAASIMVHLARIFFTGAFRRPREANWVIGSLLLILA
MFEGFFGYSLPDDLLSGTGIRAALSGITMGIPVIGTWMHWALFGGDFPGE
ILIPRLYALHILLIPGIILALIGAHLALVWFQKHTQFPGPGRTETNVVGV
RVMPVFAVKSGAFFAMITGVLGLMGGLLTINPIWNLGPYKPSQVSAGSQP
DFYMMWTDGLIRLWPAWEFYPFGHTIPQGVWVAVGMGLVFALLIAYPFIE
KKVTGDDAHHNLLQRPRDVPVRTAIGSMAIALYLLLTFACMNDIIALKFH
ISLNATTWIGRIGMVVLPAIVYFVAYRWAISLQRSDREVLEHGVETGIIK
RLPHGAYVELHQPLGPVDEHGHPIPLEYAGAPLPKRMNKLGSGGAPGTGS
FLFPDPAVEHEALTEAAHASEHKSLTALKEHQDRIH
Ligand information
Ligand IDMQ9
InChIInChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26-,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+
InChIKeyWCRXHNIUHQUASO-ABFXHILCSA-N
SMILES
SoftwareSMILES
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)CCC=C(C)CCC=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/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
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)\CC\C=C(\C)/CC\C=C(/C)\CCC=C(C)C
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)CC\C=C(/C)CC\C=C(/C)C
CACTVS 3.341CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O
FormulaC56 H80 O2
NameMENAQUINONE-9
ChEMBL
DrugBank
ZINCZINC000098209188
PDB chain6hwh Chain b Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hwh Structure of a functional obligate complex III2IV2respiratory supercomplex from Mycobacterium smegmatis.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		R28 Q29 E44 G224 A225 L227 W231 F232
Binding residue
(residue number reindexed from 1)		R27 Q28 E43 G223 A224 L226 W230 F231
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.8: quinol--cytochrome-c reductase.
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
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:6hwh, PDBe:6hwh, PDBj:6hwh
PDBsum6hwh
PubMed30518849
UniProtA0R052

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