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Structure of PDB 3wv1 Chain A Binding Site BS06

Receptor Information >3wv1 Chain A (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM LPDDDVQGIQSLYGPGDEDP

Ligand information Ligand ID WHH InChI InChI=1S/C26H22FN3O6/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31) InChIKey YNHGVYGMFAREOF-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.7.6 COc1cccc(c1)CNC(=O)C2=Nc3ccc(c(c3C(=O)N2)OCCc4ccc(cc4)C(=O)O)F ACDLabs 12.01 O=C(O)c1ccc(cc1)CCOc4c(F)ccc3N=C(C(=O)NCc2cccc(OC)c2)NC(=O)c34 CACTVS 3.370 COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OCCc4ccc(cc4)C(O)=O)c3C(=O)N2)c1 Formula C26 H22 F N3 O6 Name 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid ChEMBL CHEMBL3359091 DrugBank ZINC PDB chain 3wv1 Chain A Residue 307 [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 3wv1 Discovery of novel, highly potent, and selective quinazoline-2-carboxamide-based matrix metalloproteinase (MMP)-13 inhibitors without a zinc binding group using a structure-based design approach Resolution 1.98 Å Binding residue (original residue number in PDB) K140 N215 F217 L218 V219 H222 L239 F241 I243 Y244 T245 Y246 T247 K249 F252 M253 P255 Binding residue (residue number reindexed from 1) K37 N112 F114 L115 V116 H119 L136 F138 I140 Y141 T142 Y143 T144 K146 F149 M150 P152 Annotation score 1 Binding affinity MOAD: ic50=0.0039nM PDBbind-CN: -logKd/Ki=11.41,IC50=0.0039nM BindingDB: IC50=0.003900nM

Enzymatic activity Catalytic site (original residue number in PDB) H222 E223 H226 H232 Catalytic site (residue number reindexed from 1) H119 E120 H123 H129 Enzyme Commision number 3.4.24.-

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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