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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 ID 068 InChI InChI=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 InChIKey QSVVRYPBRVSBDL-SFHVURJKSA-N SMILES Software SMILES CACTVS 3.352 CC(=O)c1ccc(cc1)c2ccc(CC[C@H](O)CC(O)=O)cc2 CACTVS 3.352 CC(=O)c1ccc(cc1)c2ccc(CC[CH](O)CC(O)=O)cc2 OpenEye OEToolkits 1.6.1 CC(=O)c1ccc(cc1)c2ccc(cc2)CCC(CC(=O)O)O OpenEye OEToolkits 1.6.1 CC(=O)c1ccc(cc1)c2ccc(cc2)CC[C@@H](CC(=O)O)O ACDLabs 10.04 O=C(c2ccc(c1ccc(cc1)CCC(O)CC(=O)O)cc2)C Formula C19 H20 O4 Name (3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID ChEMBL DrugBank ZINC ZINC000045318541 PDB chain 2wo9 Chain C Residue 1272 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 2wo9 The Identification of Beta-Hydroxy Carboxylic Acids as Selective Mmp-12 Inhibitors. Resolution 1.7 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 score 1 Binding affinity MOAD: 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

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