Structure of PDB 8q25 Chain W Binding Site BS01

Receptor Information
>8q25 Chain W (length=116) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASTSVKPIFSRDMNEAKRRVRELYRAWYREVPNTVHLFQLDISVKQGRDK
VREMFKKNAHITDPRVVDLLVIKGKMELEETIKVWKQRTHVMRFFHETEA
PRPKDFLSKFYVGHDP
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 chain8q25 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8q25 Structure of complex I embedded in liposomes reveals mechanism of active/deactive transition
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V31 W38 F66 V78 L81
Binding residue
(residue number reindexed from 1)		V20 W27 F55 V67 L70
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:8q25, PDBe:8q25, PDBj:8q25
PDBsum8q25
PubMed38870289
UniProtQ02366|NDUA6_BOVIN NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6 (Gene Name=NDUFA6)

[Back to BioLiP]