Structure of PDB 8e9i Chain B Binding Site BS02

Receptor Information
>8e9i Chain B (length=183) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLEERLPGGILLSTVETVAGYVRKGSLWPATFGLACCAIEMMSTAGPRFD
IARFGMERFSATPRQADLMIVAGRVSQKMAPVLRQIYDQMVEPKWVLAMG
VCASSGGMFNNYAVVQGVDHVVPVDIYLPGCPPRPEMLLHAILKLHDKIQ
QMPLGVNREEAIREAEQAALAVPPTIELKGLLR
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 chain8e9i Chain H Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8e9i Structure of mycobacterial respiratory complex I.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W29 E58 R59
Binding residue
(residue number reindexed from 1)		W28 E57 R58
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.-
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0046872 metal ion binding
GO:0048038 quinone binding
GO:0050136 NADH:ubiquinone reductase (non-electrogenic) activity
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009060 aerobic respiration
GO:0015990 electron transport coupled proton transport
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8e9i, PDBe:8e9i, PDBj:8e9i
PDBsum8e9i
PubMed36952383
UniProtA0QU35|NUOB_MYCS2 NADH-quinone oxidoreductase subunit B (Gene Name=nuoB)

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