Structure of PDB 7r4g Chain n Binding Site BS01
Receptor Information
>7r4g Chain n (length=171) Species:
9913
(Bos taurus) [
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YLTHQQKVLRLYKRALRHLESWCIHRDKYRYFACLLRARFDEHKNEKDMV
KATQLLREAEEEFWHGQHPQPYIFPESPGGTSYERYECYKVPEWCLDDWH
PSEKAMYPDYFAKREQWKKLRRESWEREVKQLQEETPVGGPRTEALPPAR
KQGDLPPLWWHIVTRPRERPM
Ligand information
Ligand ID
EHZ
InChI
InChI=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
InChIKey
JYSKQPQRUCZFIQ-REWPJTCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.6
CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O
CACTVS 3.385
CCCCCCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.385
CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6
CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)O
Formula
C25 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 chain
7r4g Chain U Residue 101 [
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Receptor-Ligand Complex Structure
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PDB
7r4g
Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
H11 V15 W29 R46 F47 H50 K51 A66 G73
Binding residue
(residue number reindexed from 1)
H4 V8 W22 R39 F40 H43 K44 A59 G66
Annotation score
1
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:7r4g
,
PDBe:7r4g
,
PDBj:7r4g
PDBsum
7r4g
PubMed
36701435
UniProt
Q02369
|NDUB9_BOVIN NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 9 (Gene Name=NDUFB9)
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