Structure of PDB 2wo8 Chain A Binding Site BS04

Receptor Information
>2wo8 Chain A (length=163) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINT
GMADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWT
THSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADD
IRGIQSLYGDPKE
Ligand information
Ligand ID077
InChIInChI=1S/C17H18O3/c18-16(12-17(19)20)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18H,8,11-12H2,(H,19,20)/t16-/m0/s1
InChIKeyILGSIIFHQGOKKV-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.352O[C@@H](CCc1ccc(cc1)c2ccccc2)CC(O)=O
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2ccc(cc2)CCC(CC(=O)O)O
ACDLabs 10.04O=C(O)CC(O)CCc1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.6.1c1ccc(cc1)c2ccc(cc2)CC[C@@H](CC(=O)O)O
CACTVS 3.352O[CH](CCc1ccc(cc1)c2ccccc2)CC(O)=O
FormulaC17 H18 O3
Name(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
ChEMBL
DrugBank
ZINCZINC000045285503
PDB chain2wo8 Chain A Residue 1271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wo8 The Identification of Beta-Hydroxy Carboxylic Acids as Selective Mmp-12 Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A182 H218 E219 H222 H228 V235 T239 Y240
Binding residue
(residue number reindexed from 1)		A78 H114 E115 H118 H124 V131 T135 Y136
Annotation score1
Binding affinityMOAD: ic50=0.52uM
PDBbind-CN: -logKd/Ki=6.28,IC50=0.52uM
BindingDB: IC50=520nM
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wo8, PDBe:2wo8, PDBj:2wo8
PDBsum2wo8
PubMed19703773
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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