Structure of PDB 3vw9 Chain A Binding Site BS02

Receptor Information
>3vw9 Chain A (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 IDHPJ
InChIInChI=1S/C22H21N3O3/c1-28-11-5-9-24-10-8-17-12-19(15-23-22(17)24)20-13-18(14-21(26)25(20)27)16-6-3-2-4-7-16/h2-4,6-8,10,12-15,27H,5,9,11H2,1H3
InChIKeyMIWLVFZOCHMICD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COCCCn1ccc2cc(cnc12)C3=CC(=CC(=O)N3O)c4ccccc4
OpenEye OEToolkits 1.7.6COCCCn1ccc2c1ncc(c2)C3=CC(=CC(=O)N3O)c4ccccc4
ACDLabs 12.01O=C4C=C(c1ccccc1)C=C(c2cc3ccn(c3nc2)CCCOC)N4O
FormulaC22 H21 N3 O3
Name1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one
ChEMBLCHEMBL2203964
DrugBank
ZINCZINC000095560335
PDB chain3vw9 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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PDB3vw9 Design and evaluation of azaindole-substituted N-hydroxypyridones as glyoxalase I inhibitors
Resolution1.47 Å
Binding residue
(original residue number in PDB)		H126 M157 F162 E172 M179 M183
Binding residue
(residue number reindexed from 1)		H119 M150 F155 E165 M172 M176
Annotation score1
Binding affinityMOAD: ic50=0.011uM
PDBbind-CN: -logKd/Ki=7.96,IC50=0.011uM
BindingDB: Ki=11nM,IC50=11nM
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:3vw9, PDBe:3vw9, PDBj:3vw9
PDBsum3vw9
PubMed23122816
UniProtQ04760|LGUL_HUMAN Lactoylglutathione lyase (Gene Name=GLO1)

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