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Structure of PDB 2ozr Chain G Binding Site BS06

Receptor Information >2ozr Chain G (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM LPDDDVQGIQSLYGPG

Ligand information Ligand ID GG1 InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31) InChIKey FLTYDFYSVZBKOB-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 CN1c2ccc(cc2C(=O)N(C1=O)Cc3ccc(cc3)C(=O)O)C#CCc4ccccc4 CACTVS 3.341 CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4 ACDLabs 10.04 O=C(O)c1ccc(cc1)CN4C(=O)c3c(ccc(C#CCc2ccccc2)c3)N(C4=O)C Formula C26 H20 N2 O4 Name 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID ChEMBL CHEMBL496942 DrugBank DB07827 ZINC ZINC000003815953 PDB chain 2ozr Chain G Residue 2007 [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 2ozr Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects. Resolution 2.3 Å Binding residue (original residue number in PDB) K119 F196 L197 H201 L218 F220 I222 Y223 Y225 T226 K228 F231 Binding residue (residue number reindexed from 1) K37 F114 L115 H119 L136 F138 I140 Y141 Y143 T144 K146 F149 Annotation score 1 Binding affinity MOAD: ic50=0.67nM BindingDB: IC50=0.670000nM

Enzymatic activity Catalytic site (original residue number in PDB) H201 E202 H205 H211 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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