Structure of PDB 7r48 Chain W Binding Site BS01

Receptor Information
>7r48 Chain W (length=114) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSVKPIFSRDMNEAKRRVRELYRAWYREVPNTVHLFQLDISVKQGRDKVR
EMFKKNAHITDPRVVDLLVIKGKMELEETIKVWKQRTHVMRFFHETEAPR
PKDFLSKFYVGHDP
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 chain7r48 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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PDB7r48 Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K29 V32 W39 M66 F67 N70 V79 F106
Binding residue
(residue number reindexed from 1)		K15 V18 W25 M52 F53 N56 V65 F92
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:7r48, PDBe:7r48, PDBj:7r48
PDBsum7r48
PubMed36701435
UniProtQ02366|NDUA6_BOVIN NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6 (Gene Name=NDUFA6)

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