Structure of PDB 7r47 Chain U Binding Site BS01

Receptor Information
>7r47 Chain U (length=84) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLTLEGIKDRVLYVLKLYDKIDPEKLSVNSHFMKDLGLDSLDQVEIIMAM
EDEFGFEIPDIDAEKLMCPQEIVDYIADKKDVYE
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 chain7r47 Chain U Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7r47 Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D43 S44
Binding residue
(residue number reindexed from 1)		D39 S40
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000035 acyl binding
GO:0000036 acyl carrier activity
GO:0005504 fatty acid binding
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0016491 oxidoreductase activity
GO:0140978 mitochondrial large ribosomal subunit binding
Biological Process
GO:0006120 mitochondrial electron transport, NADH to ubiquinone
GO:0006633 fatty acid biosynthetic process
GO:0032981 mitochondrial respiratory chain complex I assembly
GO:0044571 [2Fe-2S] cluster assembly
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0031966 mitochondrial membrane
GO:0045271 respiratory chain complex I
GO:1902494 catalytic complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7r47, PDBe:7r47, PDBj:7r47
PDBsum7r47
PubMed36701435
UniProtP52505|ACPM_BOVIN Acyl carrier protein, mitochondrial (Gene Name=NDUFAB1)

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