Structure of PDB 3w0u Chain B Binding Site BS03

Receptor Information
>3w0u Chain B (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLI
QKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTE
DDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKM
KGLAFIQDPDGYWIEILNPNKMATL
Ligand information
Ligand IDHPW
InChIInChI=1S/C19H19N3O6S2/c1-29(25,26)20-16-8-15(9-17(12-16)21-30(2,27)28)18-10-14(11-19(23)22(18)24)13-6-4-3-5-7-13/h3-12,20-21,24H,1-2H3
InChIKeyAKWZUDBNQVPNBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CS(=O)(=O)Nc1cc(cc(c1)NS(=O)(=O)C)C2=CC(=CC(=O)N2O)c3ccccc3
CACTVS 3.370C[S](=O)(=O)Nc1cc(N[S](C)(=O)=O)cc(c1)C2=CC(=CC(=O)N2O)c3ccccc3
ACDLabs 12.01O=C3C=C(c1ccccc1)C=C(c2cc(NS(=O)(=O)C)cc(NS(=O)(=O)C)c2)N3O
FormulaC19 H19 N3 O6 S2
NameN-[3-(1-Hydroxy-6-oxo-4-phenyl-1,6-dihydro-pyridin-2-yl)-5-methanesulfonylamino-phenyl]-methanesulfonamide
ChEMBL
DrugBank
ZINCZINC000095921406
PDB chain3w0u 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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PDB3w0u N-Hydroxypyridone-based glyoxalase I inhibitors mimicking binding interactions of the substrate
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q33 F67 L69 E99
Binding residue
(residue number reindexed from 1)		Q26 F60 L62 E92
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:3w0u, PDBe:3w0u, PDBj:3w0u
PDBsum3w0u
PubMed
UniProtQ04760|LGUL_HUMAN Lactoylglutathione lyase (Gene Name=GLO1)

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