Structure of PDB 8rij Chain A Binding Site BS06

Receptor Information
>8rij Chain A (length=158) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTG
MADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTT
HSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDI
RGIQSLYG
Ligand information
Ligand IDA1H07
InChIInChI=1S/C16H15FN6O3/c17-10-2-1-3-11(6-10)23-19-7-12(22-23)13(24)18-8-16(9-4-5-9)14(25)20-15(26)21-16/h1-3,6-7,9H,4-5,8H2,(H,18,24)(H2,20,21,25,26)/t16-/m0/s1
InChIKeyISBGRIYURXSYTK-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)n2ncc(n2)C(=O)NCC3(C(=O)NC(=O)N3)C4CC4
CACTVS 3.385Fc1cccc(c1)n2ncc(n2)C(=O)NC[C]3(NC(=O)NC3=O)C4CC4
CACTVS 3.385Fc1cccc(c1)n2ncc(n2)C(=O)NC[C@]3(NC(=O)NC3=O)C4CC4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)n2ncc(n2)C(=O)NC[C@@]3(C(=O)NC(=O)N3)C4CC4
FormulaC16 H15 F N6 O3
Name~{N}-[[(4~{R})-4-cyclopropyl-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]-2-(3-fluorophenyl)-1,2,3-triazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8rij Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8rij BAY-9835: Discovery of the First Orally Bioavailable ADAMTS7 Inhibitor.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		I180 L181 A182 L214 T215 H218 E219 H222 H228 V235 F237 T239 Y240
Binding residue
(residue number reindexed from 1)		I75 L76 A77 L109 T110 H113 E114 H117 H123 V130 F132 T134 Y135
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.24.65: macrophage elastase.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0031012 extracellular matrix

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8rij, PDBe:8rij, PDBj:8rij
PDBsum8rij
PubMed38348661
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

[Back to BioLiP]