Structure of PDB 3hyg Chain A Binding Site BS05

Receptor Information
>3hyg Chain A (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRARQVELLLVADASMARKYGRGLQHYLLTLASIANRLYSHASIENHIRL
AVVKVVVLGDKDKSLEVSKNAATTLKNFCKWQHQHNQLGDDHEEHYDAAI
LFTREDLCGHHSCDTLGMADVGTICSPERSCAVIEDDGLHAAFTVAHEIG
HLLGLSHDDSKFCEETFGSTEDKRLMSSILTSIDASKPWSKCTSATITEF
LDDGHGNCLLDLPRKQI
Ligand information
Ligand ID099
InChIInChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1
InChIKeyVXDKQRWTOJFQKH-BJZITVGISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3cccc(c3)O)CC(=O)NO)O
CACTVS 3.341ONC(=O)C[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23
CACTVS 3.341ONC(=O)C[CH](Cc1cccc(O)c1)C(=O)N[CH]2[CH](O)Cc3ccccc23
ACDLabs 10.04O=C(NO)CC(C(=O)NC2c1ccccc1CC2O)Cc3cccc(O)c3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC(C2NC(=O)C(Cc3cccc(c3)O)CC(=O)NO)O
FormulaC20 H22 N2 O5
Name(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
ChEMBLCHEMBL8943
DrugBankDB06837
ZINCZINC000013436282
PDB chain3hyg Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hyg Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D377 T378 L379 T407 H410 E411 H414 H420 S440 S441 I442 L443
Binding residue
(residue number reindexed from 1)		D114 T115 L116 T144 H147 E148 H151 H157 S177 S178 I179 L180
Annotation score1
Binding affinityMOAD: ic50=93nM
PDBbind-CN: -logKd/Ki=7.03,IC50=93nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3hyg, PDBe:3hyg, PDBj:3hyg
PDBsum3hyg
PubMed19586907
UniProtQ9UNA0|ATS5_HUMAN A disintegrin and metalloproteinase with thrombospondin motifs 5 (Gene Name=ADAMTS5)

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