Structure of PDB 2rjp Chain B Binding Site BS05

Receptor Information
>2rjp Chain B (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASLSRFVETLVVADDKMAAFHGAGLKRYLLTVMAAAAKAFKHPSIRNPVS
LVVTRLVILGSGPQVGPSAAQTLRSFCAWQRGLNTPEDSDPDHFDTAILF
TRQDLCGVSTCDTLGMADVGTVCDPARSCAIVEDDGLQSAFTAAHQLGHV
FNMLHDNSKPCISLNGPLSTSRHVMAPVMAHVDPEEPWSPCSARFITDFL
DNGYGHCLLDKPEAPLHLPVTFPGKDYDADRQCQLTFGPDSRHCPPCAAL
WCSGHAMCQTKHSPWADGTPCGPAQACMGGRCLH
Ligand information
Ligand ID886
InChIInChI=1S/C28H31NO6S/c1-18(2)26(28(31)32)29-36(33,34)25-15-11-22(12-16-25)21-7-5-20(6-8-21)17-35-24-13-9-23(10-14-24)27(30)19(3)4/h5-16,18-19,26,29H,17H2,1-4H3,(H,31,32)/t26-/m1/s1
InChIKeyJGTIIKHYSZFICL-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C(C)C
CACTVS 3.341CC(C)[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(COc3ccc(cc3)C(=O)C(C)C)cc2)C(O)=O
ACDLabs 10.04O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C(C)C)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C(C)C
CACTVS 3.341CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(COc3ccc(cc3)C(=O)C(C)C)cc2)C(O)=O
FormulaC28 H31 N O6 S
NameN-({4'-[(4-isobutyrylphenoxy)methyl]biphenyl-4-yl}sulfonyl)-D-valine
ChEMBLCHEMBL511203
DrugBank
ZINCZINC000038257599
PDB chain2rjp Chain B Residue 510 [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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PDB2rjp Crystal structures of the two major aggrecan degrading enzymes, ADAMTS4 and ADAMTS5.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		T329 G331 F357 H361 Q362 H365 H371 V390 V394 V398 P403
Binding residue
(residue number reindexed from 1)		T113 G115 F141 H145 Q146 H149 H155 V174 V178 V182 P187
Annotation score1
Binding affinityBindingDB: IC50=100nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2rjp, PDBe:2rjp, PDBj:2rjp
PDBsum2rjp
PubMed18042673
UniProtO75173|ATS4_HUMAN A disintegrin and metalloproteinase with thrombospondin motifs 4 (Gene Name=ADAMTS4)

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