Structure of PDB 7r45 Chain d Binding Site BS01

Receptor Information
>7r45 Chain d (length=112) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATFQFLPDEARSLPPPKLTDPRLAFVGFLGYCSGLIDNAIRRRPVLLAGL
HRQLLYITSFVFVGYYLLKRQDYMYAVRDHDMFSYIKSHPEDFPEKDKKT
YGEVFEEFHPVR
Ligand information
Ligand IDI49
InChIInChI=1S/C10H13ClIN5/c11-7-5-6(1-2-8(7)12)3-4-16-10(15)17-9(13)14/h1-2,5H,3-4H2,(H6,13,14,15,16,17)
InChIKeyZTSDUAUVRSWDNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N/C(=N\[H])/NCCc1ccc(c(c1)Cl)I
CACTVS 3.385NC(=N)NC(=N)NCCc1ccc(I)c(Cl)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCNC(=N)NC(=N)N)Cl)I
FormulaC10 H13 Cl I N5
Name1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine
ChEMBL
DrugBank
ZINC
PDB chain7r45 Chain N Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7r45 Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M82 R86
Binding residue
(residue number reindexed from 1)		M74 R78
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:7r45, PDBe:7r45, PDBj:7r45
PDBsum7r45
PubMed36701435
UniProtQ02827|NDUC2_BOVIN NADH dehydrogenase [ubiquinone] 1 subunit C2 (Gene Name=NDUFC2)

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