Structure of PDB 4wki Chain A Binding Site BS02

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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4wki Chain A Residue 502 [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)		E221 D304 D311 C423 D426
Binding residue
(residue number reindexed from 1)		E7 D85 D92 C202 D205
Annotation score4
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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