Structure of PDB 6yjm Chain B Binding Site BS05

Receptor Information
>6yjm Chain B (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RARQVELLLVADASMARKYGRGLQHYLLTLASIANRLYSHASIENHIRLA
VVKVVVLKSLEVSKNAATTLKNFCKWQHQHNQLGDDHEEHYDAAILFTRE
DLCGHHSCDTLGMADVGTICSPERSCAVIEDDGLHAAFTVAHEIGHLLGL
SHDDSKFCEETFGSTEDKRLMSSILTSIDASKPWSKCTSATITEFLDDGH
GNCLLDLPRKQI
Ligand information
Ligand IDOU5
InChIInChI=1S/C20H24F2N4O3/c1-12-11-25(6-7-26(12)16-9-14(21)8-15(22)10-16)17(27)4-5-20(13-2-3-13)18(28)23-19(29)24-20/h8-10,12-13H,2-7,11H2,1H3,(H2,23,24,28,29)/t12-,20-/m0/s1
InChIKeyCMLVKUWQFZQPPS-YUNKPMOVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CN(CCN1c2cc(cc(c2)F)F)C(=O)CC[C@@]3(C(=O)NC(=O)N3)C4CC4
CACTVS 3.385C[CH]1CN(CCN1c2cc(F)cc(F)c2)C(=O)CC[C]3(NC(=O)NC3=O)C4CC4
CACTVS 3.385C[C@H]1CN(CCN1c2cc(F)cc(F)c2)C(=O)CC[C@]3(NC(=O)NC3=O)C4CC4
OpenEye OEToolkits 2.0.7CC1CN(CCN1c2cc(cc(c2)F)F)C(=O)CCC3(C(=O)NC(=O)N3)C4CC4
FormulaC20 H24 F2 N4 O3
Name(5~{S})-5-[3-[(3~{S})-4-[3,5-bis(fluoranyl)phenyl]-3-methyl-piperazin-1-yl]-3-oxidanylidene-propyl]-5-cyclopropyl-imidazolidine-2,4-dione
ChEMBLCHEMBL4650334
DrugBank
ZINC
PDB chain6yjm Chain B Residue 505 [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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PDB6yjm Discovery of GLPG1972/S201086, a Potent, Selective, and Orally Bioavailable ADAMTS-5 Inhibitor for the Treatment of Osteoarthritis.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		T378 G380 H403 F406 H410 E411 H420 S440 S441 L443
Binding residue
(residue number reindexed from 1)		T110 G112 H135 F138 H142 E143 H152 S172 S173 L175
Annotation score1
Binding affinityBindingDB: IC50=20.0nM
Enzymatic activity
Enzyme Commision number 3.4.24.-
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6yjm, PDBe:6yjm, PDBj:6yjm
PDBsum6yjm
PubMed33719441
UniProtQ9UNA0|ATS5_HUMAN A disintegrin and metalloproteinase with thrombospondin motifs 5 (Gene Name=ADAMTS5)

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