Structure of PDB 8q0a Chain W Binding Site BS01

Receptor Information
>8q0a Chain W (length=115) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STSVKPIFSRDMNEAKRRVRELYRAWYREVPNTVHLFQLDISVKQGRDKV
REMFKKNAHITDPRVVDLLVIKGKMELEETIKVWKQRTHVMRFFHETEAP
RPKDFLSKFYVGHDP
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 chain8q0a Chain T Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8q0a Molecular mechanism of the ischemia-induced regulatory switch in mammalian complex I
Resolution3.1 Å
Binding residue
(original residue number in PDB)		V31 W38 M65 F66 N69
Binding residue
(residue number reindexed from 1)		V19 W26 M53 F54 N57
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006979 response to oxidative stress
GO:0032981 mitochondrial respiratory chain complex I assembly
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0045271 respiratory chain complex I

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8q0a, PDBe:8q0a, PDBj:8q0a
PDBsum8q0a
PubMed38870289
UniProtQ02366|NDUA6_BOVIN NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6 (Gene Name=NDUFA6)

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