Structure of PDB 8c2s Chain W Binding Site BS01

Receptor Information
>8c2s Chain W (length=109) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPIFSRDLNEAKRRVRELYRAWYREVPNTVHLMQLDITVKQGRDKVREMF
MKNAHVTDPRVVDLLVIKGKMELQETIKVWKQRTHVMRFFHETETPRPKD
FLSKFYMGH
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 chain8c2s 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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PDB8c2s Cryo-EM structure NDUFS4 knockout complex I from Mus musculus heart (Class 1).
Resolution3.9 Å
Binding residue
(original residue number in PDB)		K31 W41 M68 F69 N72 A73 V75 F108
Binding residue
(residue number reindexed from 1)		K12 W22 M49 F50 N53 A54 V56 F89
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:8c2s, PDBe:8c2s, PDBj:8c2s
PDBsum8c2s
PubMed38177503
UniProtQ9CQZ5|NDUA6_MOUSE NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6 (Gene Name=Ndufa6)

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