Structure of PDB 7r4f Chain n Binding Site BS01

Receptor Information
>7r4f Chain n (length=171) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLTHQQKVLRLYKRALRHLESWCIHRDKYRYFACLLRARFDEHKNEKDMV
KATQLLREAEEEFWHGQHPQPYIFPESPGGTSYERYECYKVPEWCLDDWH
PSEKAMYPDYFAKREQWKKLRRESWEREVKQLQEETPVGGPRTEALPPAR
KQGDLPPLWWHIVTRPRERPM
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 chain7r4f Chain U 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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PDB7r4f Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H11 Q12 V15 L26 W29 R46 F47 H50 K51 A59 G73
Binding residue
(residue number reindexed from 1)		H4 Q5 V8 L19 W22 R39 F40 H43 K44 A52 G66
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006120 mitochondrial electron transport, NADH to ubiquinone
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:7r4f, PDBe:7r4f, PDBj:7r4f
PDBsum7r4f
PubMed36701435
UniProtQ02369|NDUB9_BOVIN NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 9 (Gene Name=NDUFB9)

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