Structure of PDB 2wo9 Chain C Binding Site BS04

Receptor Information
>2wo9 Chain C (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINT
GMADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWT
THSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADD
IRGIQSLYGDPKEN
Ligand information
Ligand ID068
InChIInChI=1S/C19H20O4/c1-13(20)15-7-9-17(10-8-15)16-5-2-14(3-6-16)4-11-18(21)12-19(22)23/h2-3,5-10,18,21H,4,11-12H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyQSVVRYPBRVSBDL-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)c1ccc(cc1)c2ccc(CC[C@H](O)CC(O)=O)cc2
CACTVS 3.352CC(=O)c1ccc(cc1)c2ccc(CC[CH](O)CC(O)=O)cc2
OpenEye OEToolkits 1.6.1CC(=O)c1ccc(cc1)c2ccc(cc2)CCC(CC(=O)O)O
OpenEye OEToolkits 1.6.1CC(=O)c1ccc(cc1)c2ccc(cc2)CC[C@@H](CC(=O)O)O
ACDLabs 10.04O=C(c2ccc(c1ccc(cc1)CCC(O)CC(=O)O)cc2)C
FormulaC19 H20 O4
Name(3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000045318541
PDB chain2wo9 Chain C Residue 1272 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wo9 The Identification of Beta-Hydroxy Carboxylic Acids as Selective Mmp-12 Inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L181 A182 T215 H218 E219 H222 H228 K233 V235 T239 Y240
Binding residue
(residue number reindexed from 1)		L77 A78 T111 H114 E115 H118 H124 K129 V131 T135 Y136
Annotation score1
Binding affinityMOAD: ic50=0.062uM
BindingDB: IC50=62nM
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H114 E115 H118 H124
Enzyme Commision number 3.4.24.65: macrophage elastase.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0031012 extracellular matrix

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wo9, PDBe:2wo9, PDBj:2wo9
PDBsum2wo9
PubMed19703773
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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