Structure of PDB 3hy9 Chain A Binding Site BS05

Receptor Information
>3hy9 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 ID098
InChIInChI=1S/C24H29N3O5/c28-17-6-3-4-15(10-17)11-19(22(24(31)27-32)25-13-14-8-9-14)23(30)26-21-18-7-2-1-5-16(18)12-20(21)29/h1-7,10,14,19-22,25,28-29,32H,8-9,11-13H2,(H,26,30)(H,27,31)/t19-,20-,21+,22+/m1/s1
InChIKeyUACUZULRKJKTHE-CZYKHXBRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341ONC(=O)[C@@H](NCC1CC1)[C@@H](Cc2cccc(O)c2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3cccc(c3)O)[C@@H](C(=O)NO)NCC4CC4)O
ACDLabs 10.04O=C(NO)C(NCC1CC1)C(C(=O)NC3c2ccccc2CC3O)Cc4cccc(O)c4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC(C2NC(=O)C(Cc3cccc(c3)O)C(C(=O)NO)NCC4CC4)O
CACTVS 3.341ONC(=O)[CH](NCC1CC1)[CH](Cc2cccc(O)c2)C(=O)N[CH]3[CH](O)Cc4ccccc34
FormulaC24 H29 N3 O5
Name(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide
ChEMBLCHEMBL24398
DrugBank
ZINCZINC000052957190
PDB chain3hy9 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3hy9 Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
Resolution2.02 Å
Binding residue
(original residue number in PDB)		H373 D377 T378 L379 G380 T407 H410 E411 H414 H420 S440 S441 L443
Binding residue
(residue number reindexed from 1)		H110 D114 T115 L116 G117 T144 H147 E148 H151 H157 S177 S178 L180
Annotation score1
Binding affinityMOAD: ic50=17nM
PDBbind-CN: -logKd/Ki=7.77,IC50=17nM
BindingDB: IC50=12nM
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:3hy9, PDBe:3hy9, PDBj:3hy9
PDBsum3hy9
PubMed19586907
UniProtQ9UNA0|ATS5_HUMAN A disintegrin and metalloproteinase with thrombospondin motifs 5 (Gene Name=ADAMTS5)

[Back to BioLiP]