Structure of PDB 4wki Chain A Binding Site BS05

Receptor Information
>4wki Chain A (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLSRFVETLVVADDKMAAFHGAGLKRYLLTVMAAAAKAFKHPSIRNPVSL
VVTRLVILGPQVGPSAAQTLRSFCAWQRGLNTPEDSDPDHFDTAILFTRQ
DLCGVSTCDTLGMADVGTVCDPARSCAIVEDDGLQSAFTAAHELGHVFNM
LHDNSKPCISLNGPLSRHVMAPVMAHVDPEEPWSPCSARFITDFLDNGYG
HCLLDKPEAPLHLP
Ligand information
Ligand ID3PW
InChIInChI=1S/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/m0/s1
InChIKeyNPWGFJCNOCYDSO-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1ccnc1[C@]2(C(=O)NC(=O)N2)CNC(=O)c3cc4cc(ccc4o3)Cl
CACTVS 3.385Cn1ccnc1[C@]2(CNC(=O)c3oc4ccc(Cl)cc4c3)NC(=O)NC2=O
ACDLabs 12.01O=C2NC(=O)NC2(c1nccn1C)CNC(=O)c4oc3ccc(Cl)cc3c4
OpenEye OEToolkits 1.9.2Cn1ccnc1C2(C(=O)NC(=O)N2)CNC(=O)c3cc4cc(ccc4o3)Cl
CACTVS 3.385Cn1ccnc1[C]2(CNC(=O)c3oc4ccc(Cl)cc4c3)NC(=O)NC2=O
FormulaC17 H14 Cl N5 O4
Name5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
ChEMBLCHEMBL3358156
DrugBank
ZINCZINC000219659660
PDB chain4wki Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wki Identification of potent and selective hydantoin inhibitors of aggrecanase-1 and aggrecanase-2 that are efficacious in both chemical and surgical models of osteoarthritis.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T329 L330 G331 H361 E362 H371 V390 A392 P393 V394 M395
Binding residue
(residue number reindexed from 1)		T110 L111 G112 H142 E143 H152 V169 A171 P172 V173 M174
Annotation score1
Binding affinityMOAD: ic50=5nM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: IC50=3.0nM
Enzymatic activity
Enzyme Commision number 3.4.24.82: ADAMTS-4 endopeptidase.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:4wki, PDBe:4wki, PDBj:4wki
PDBsum4wki
PubMed25415648
UniProtO75173|ATS4_HUMAN A disintegrin and metalloproteinase with thrombospondin motifs 4 (Gene Name=ADAMTS4)

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