Structure of PDB 6hwh Chain b Binding Site BS05

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 Y 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)		Y20 H21
Binding residue
(residue number reindexed from 1)		Y19 H20
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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