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Structure of PDB 2za0 Chain A Binding Site BS04

Receptor Information >2za0 Chain A (length=180) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] PQPASSGLTDETAFSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVL GLTLLQKLDFPAMKFSLYFLAYEDKNDIPKDKSEKTAWTFSRKATLELTH NWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKP DDGKMKGLAFIQDPDGYWIEILNPNKIATI

Ligand information Ligand ID MGI InChI InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3 InChIKey BLXSEOJIXHWXQJ-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 Cc1cc(c(c(c1)Oc2cc(c(c(c2)O)C(=O)OC)C)O)O ACDLabs 10.04 O=C(OC)c2c(cc(Oc1cc(cc(O)c1O)C)cc2O)C CACTVS 3.341 COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O Formula C16 H16 O6 Name methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate; methyl-gerfelin ChEMBL CHEMBL1234300 DrugBank DB08179 ZINC ZINC000036430941 PDB chain 2za0 Chain A Residue 400 [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 2za0 The identification of an osteoclastogenesis inhibitor through the inhibition of glyoxalase I Resolution 1.7 Å Binding residue (original residue number in PDB) Q34 F68 L70 F93 E100 Binding residue (residue number reindexed from 1) Q31 F65 L67 F90 E97 Annotation score 1 Binding affinity MOAD: Ki=0.23uM PDBbind-CN: -logKd/Ki=6.64,Ki=0.23uM

Enzymatic activity Catalytic site (original residue number in PDB) Q34 E100 H127 E173 Catalytic site (residue number reindexed from 1) Q31 E97 H124 E170 Enzyme Commision number 4.4.1.5: lactoylglutathione lyase.

Gene Ontology Molecular Function GO:0004462 lactoylglutathione lyase activity GO:0008270 zinc ion binding GO:0016829 lyase activity GO:0046872 metal ion binding

	Biological Process
GO:0006357	regulation of transcription by RNA polymerase II
GO:0006749	glutathione metabolic process
GO:0009438	methylglyoxal metabolic process
GO:0019243	methylglyoxal catabolic process to D-lactate via S-lactoyl-glutathione
GO:0030316	osteoclast differentiation
GO:0043066	negative regulation of apoptotic process

	Cellular Component
GO:0005654	nucleoplasm
GO:0005829	cytosol
GO:0005886	plasma membrane

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