Structure of PDB 4kyh Chain A Binding Site BS03

Receptor Information
>4kyh Chain A (length=177) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PASSGLTDETAFSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVLGL
TLLQKLDFPAMKFSLYFLAYEDKNDIPKDKSEKTAWTFSRKATLELTHNW
GTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDD
GKMKGLAFIQDPDGYWIEILNPNKIAT
Ligand information
Ligand IDZST
InChIInChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
InChIKeyBCSVCWVQNOXFGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cc2nc(sc2cc1)CN3N=C(c4ccccc4C3=O)CC(=O)O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O
CACTVS 3.341OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4ccccc14
FormulaC19 H12 F3 N3 O3 S
Name3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
ChEMBLCHEMBL10372
DrugBankDB08772
ZINCZINC000000538557
PDB chain4kyh Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kyh Zopolrestat as a human glyoxalase I inhibitor and its structural basis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M36 R38 F68 E100 T102 N104
Binding residue
(residue number reindexed from 1)		M31 R33 F63 E95 T97 N99
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.92,Ki=1.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) Q34 E100 H127 E173
Catalytic site (residue number reindexed from 1) Q29 E95 H122 E168
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4kyh, PDBe:4kyh, PDBj:4kyh
PDBsum4kyh
PubMed23857942
UniProtQ9CPU0|LGUL_MOUSE Lactoylglutathione lyase (Gene Name=Glo1)

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