Structure of PDB 7wt2 Chain A Binding Site BS04

Receptor Information
>7wt2 Chain A (length=183) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEPQPPSGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTR
VLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLEL
THNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVK
KPDDGKMKGLAFIQDPDGYWIEILNPNKMATLM
Ligand information
Ligand ID5ZO
InChIInChI=1S/C18H15NO3S/c1-22-14-8-6-12(7-9-14)10-13(11-17(20)21)18-19-15-4-2-3-5-16(15)23-18/h2-10H,11H2,1H3,(H,20,21)/b13-10+
InChIKeySONSOTYJHQIJQV-JLHYYAGUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)\C=C(/CC(O)=O)c2sc3ccccc3n2
OpenEye OEToolkits 2.0.7COc1ccc(cc1)/C=C(\CC(=O)O)/c2nc3ccccc3s2
CACTVS 3.385COc1ccc(cc1)C=C(CC(O)=O)c2sc3ccccc3n2
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C=C(CC(=O)O)c2nc3ccccc3s2
FormulaC18 H15 N O3 S
Name(~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid
ChEMBLCHEMBL4861582
DrugBank
ZINC
PDB chain7wt2 Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wt2 Crystal structures of human glyoxalase I and its complex with TLSC702 reveal inhibitor binding mode and substrate preference.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C60 L69 F71 L92 E99
Binding residue
(residue number reindexed from 1)		C60 L69 F71 L92 E99
Annotation score1
Enzymatic activity
Enzyme Commision number 4.4.1.5: lactoylglutathione lyase.
Gene Ontology
Molecular Function
GO:0004462 lactoylglutathione lyase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006357 regulation of transcription by RNA polymerase II
GO:0006749 glutathione metabolic process
GO:0009438 methylglyoxal metabolic process
GO:0030316 osteoclast differentiation
GO:0043066 negative regulation of apoptotic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7wt2, PDBe:7wt2, PDBj:7wt2
PDBsum7wt2
PubMed35363883
UniProtQ04760|LGUL_HUMAN Lactoylglutathione lyase (Gene Name=GLO1)

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