Structure of PDB 2woa Chain A Binding Site BS04

Receptor Information
>2woa 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 ID576
InChIInChI=1S/C18H18O3/c19-15(11-18(20)21)7-5-12-6-8-17-14(9-12)10-13-3-1-2-4-16(13)17/h1-4,6,8-9,15,19H,5,7,10-11H2,(H,20,21)/t15-/m0/s1
InChIKeyQNNGXIOOEUXOPM-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc-2c(c1)Cc3c2ccc(c3)CC[C@@H](CC(=O)O)O
CACTVS 3.352O[C@@H](CCc1ccc2c(Cc3ccccc23)c1)CC(O)=O
OpenEye OEToolkits 1.6.1c1ccc-2c(c1)Cc3c2ccc(c3)CCC(CC(=O)O)O
ACDLabs 10.04O=C(O)CC(O)CCc3ccc2c1ccccc1Cc2c3
CACTVS 3.352O[CH](CCc1ccc2c(Cc3ccccc23)c1)CC(O)=O
FormulaC18 H18 O3
Name(3S)-5-(9H-FLUOREN-2-YL)-3-HYDROXYPENTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000058627012
PDB chain2woa Chain A Residue 1273 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2woa The Identification of Beta-Hydroxy Carboxylic Acids as Selective Mmp-12 Inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L181 A182 L214 H218 E219 H228 V235 F237 T239 Y240 K241
Binding residue
(residue number reindexed from 1)		L77 A78 L110 H114 E115 H124 V131 F133 T135 Y136 K137
Annotation score1
Binding affinityMOAD: ic50=1.15uM
PDBbind-CN: -logKd/Ki=5.94,IC50=1.15uM
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:2woa, PDBe:2woa, PDBj:2woa
PDBsum2woa
PubMed19703773
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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