Structure of PDB 7b93 Chain W Binding Site BS01

Receptor Information
>7b93 Chain W (length=114) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSVKPIFSRDLNEAKRRVRELYRAWYREVPNTVHLMQLDITVKQGRDKVR
EMFMKNAHVTDPRVVDLLVIKGKMELQETIKVWKQRTHVMRFFHETETPR
PKDFLSKFYMGHDP
Ligand information
Ligand IDEHZ
InChIInChI=1S/C25H49N2O9PS/c1-4-5-6-7-8-9-10-11-12-13-20(28)18-22(30)38-17-16-26-21(29)14-15-27-24(32)23(31)25(2,3)19-36-37(33,34)35/h20,23,28,31H,4-19H2,1-3H3,(H,26,29)(H,27,32)(H2,33,34,35)/t20-,23-/m0/s1
InChIKeyJYSKQPQRUCZFIQ-REWPJTCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O
CACTVS 3.385CCCCCCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)O
FormulaC25 H49 N2 O9 P S
Name~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanyltetradecanethioate
ChEMBL
DrugBank
ZINC
PDB chain7b93 Chain T Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7b93 Cork-in-bottle mechanism of inhibitor binding to mammalian complex I.
Resolution3.04 Å
Binding residue
(original residue number in PDB)		K31 W41 M68 F69 M70 N72 A73 V75 F108
Binding residue
(residue number reindexed from 1)		K15 W25 M52 F53 M54 N56 A57 V59 F92
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003674 molecular_function
Biological Process
GO:0009060 aerobic respiration
GO:0032981 mitochondrial respiratory chain complex I assembly
GO:0042776 proton motive force-driven mitochondrial ATP synthesis
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0031966 mitochondrial membrane
GO:0045271 respiratory chain complex I

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7b93, PDBe:7b93, PDBj:7b93
PDBsum7b93
PubMed33990335
UniProtQ9CQZ5|NDUA6_MOUSE NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6 (Gene Name=Ndufa6)

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