Structure of PDB 3hy7 Chain A Binding Site BS01

Receptor Information
>3hy7 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 ID097
InChIInChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
InChIKeyOCSMOTCMPXTDND-OUAUKWLOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)NC)C(C)(C)C
CACTVS 3.352CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
CACTVS 3.352CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](O)C(=O)NO)C(C)(C)C
OpenEye OEToolkits 1.6.1CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
FormulaC15 H29 N3 O5
Name(2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide;
MARIMASTAT
ChEMBLCHEMBL279785
DrugBankDB00786
ZINCZINC000001544157
PDB chain3hy7 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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PDB3hy7 Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
Resolution1.69 Å
Binding residue
(original residue number in PDB)		D377 T378 L379 G380 H410 E411 H414 H420 S441 I442 L443
Binding residue
(residue number reindexed from 1)		D114 T115 L116 G117 H147 E148 H151 H157 S178 I179 L180
Annotation score1
Binding affinityMOAD: ic50=106nM
PDBbind-CN: -logKd/Ki=6.97,IC50=106nM
BindingDB: IC50=10000nM
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:3hy7, PDBe:3hy7, PDBj:3hy7
PDBsum3hy7
PubMed19586907
UniProtQ9UNA0|ATS5_HUMAN A disintegrin and metalloproteinase with thrombospondin motifs 5 (Gene Name=ADAMTS5)

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