Structure of PDB 3w0t Chain C Binding Site BS02

Receptor Information
>3w0t Chain C (length=176) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLI
QKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTE
DDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKM
KGLAFIQDPDGYWIEILNPNKMATLM
Ligand information
Ligand IDHPU
InChIInChI=1S/C18H16N2O4S/c1-25(23,24)19-16-9-5-8-14(10-16)17-11-15(12-18(21)20(17)22)13-6-3-2-4-7-13/h2-12,19,22H,1H3
InChIKeyMDYXMYBWSBAIMZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)Nc1cccc(c1)C2=CC(=CC(=O)N2O)c3ccccc3
ACDLabs 12.01O=C3C=C(c1ccccc1)C=C(c2cccc(NS(=O)(=O)C)c2)N3O
OpenEye OEToolkits 1.7.6CS(=O)(=O)Nc1cccc(c1)C2=CC(=CC(=O)N2O)c3ccccc3
FormulaC18 H16 N2 O4 S
NameN-[3-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl)phenyl]methanesulfonamide
ChEMBL
DrugBank
ZINCZINC000095921437
PDB chain3w0t Chain C Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3w0t N-Hydroxypyridone-based glyoxalase I inhibitors mimicking binding interactions of the substrate
Resolution1.351 Å
Binding residue
(original residue number in PDB)		H126 E172 M179 M183
Binding residue
(residue number reindexed from 1)		H119 E165 M172 M176
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q33 E99 H126 E172
Catalytic site (residue number reindexed from 1) Q26 E92 H119 E165
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:3w0t, PDBe:3w0t, PDBj:3w0t
PDBsum3w0t
PubMed
UniProtQ04760|LGUL_HUMAN Lactoylglutathione lyase (Gene Name=GLO1)

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