Structure of PDB 2rjq Chain A Binding Site BS04

Receptor Information
>2rjq Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRARQVELLLVADASMARLYGRGLQHYLLTLASIANRLYSHASIENHIRL
AVVKVVVLGDKDKSLEVSKNAATTLKNFCKWQHQHNQLGDDHEEHYDAAI
LFTREDLCGHHSCDTLGMADVGTICSPERSCAVIEDDGLHAAFTVAHEIG
HLLGLSHDDSKFCEETFGSTEDKRLMSSILTSIDASKPWSKCTSATITEF
LDDGHGNCLLDLPRKQILGPEELPGQTYDATQQCNLTFGPEYSVCPGMDV
CARLWCAVVRQGQMVCLTKKLPAVEGTPCGKGRICLQGKCVD
Ligand information
Ligand IDBAT
InChIInChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
InChIKeyXFILPEOLDIKJHX-QYZOEREBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2ccccc2)C(=O)NC
OpenEye OEToolkits 1.5.0CC(C)C[C@H]([C@H](CSc1cccs1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC
CACTVS 3.341CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc2sccc2)C(=O)NO
ACDLabs 10.04O=C(NC)C(NC(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccccc2
CACTVS 3.341CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)[CH](CSc2sccc2)C(=O)NO
FormulaC23 H31 N3 O4 S2
Name4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE;
BATIMASTAT;
BB94
ChEMBLCHEMBL279786
DrugBankDB03880
ZINCZINC000003789788
PDB chain2rjq Chain A Residue 559 [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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PDB2rjq Crystal structures of the two major aggrecan degrading enzymes, ADAMTS4 and ADAMTS5.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D377 T378 L379 G380 M381 H410 E411 H414 H420 S441 I442
Binding residue
(residue number reindexed from 1)		D114 T115 L116 G117 M118 H147 E148 H151 H157 S178 I179
Annotation score1
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:2rjq, PDBe:2rjq, PDBj:2rjq
PDBsum2rjq
PubMed18042673
UniProtQ9UNA0|ATS5_HUMAN A disintegrin and metalloproteinase with thrombospondin motifs 5 (Gene Name=ADAMTS5)

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