Structure of PDB 2za0 Chain B Binding Site BS04

Receptor Information
>2za0 Chain B (length=176) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGLTDETAFSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVLGLTLL
QKLDFPAMKFSLYFLAYEDKNDIPKDKSEKTAWTFSRKATLELTHNWGTE
DDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKM
KGLAFIQDPDGYWIEILNPNKIATII
Ligand information
Ligand IDMGI
InChIInChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3
InChIKeyBLXSEOJIXHWXQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(c(c(c1)Oc2cc(c(c(c2)O)C(=O)OC)C)O)O
ACDLabs 10.04O=C(OC)c2c(cc(Oc1cc(cc(O)c1O)C)cc2O)C
CACTVS 3.341COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O
FormulaC16 H16 O6
Namemethyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate;
methyl-gerfelin
ChEMBLCHEMBL1234300
DrugBankDB08179
ZINCZINC000036430941
PDB chain2za0 Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2za0 The identification of an osteoclastogenesis inhibitor through the inhibition of glyoxalase I
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H127 E173
Binding residue
(residue number reindexed from 1)		H119 E165
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.64,Ki=0.23uM
Enzymatic activity
Catalytic site (original residue number in PDB) Q34 E100 H127 E173
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: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:2za0, PDBe:2za0, PDBj:2za0
PDBsum2za0
PubMed18695250
UniProtQ9CPU0|LGUL_MOUSE Lactoylglutathione lyase (Gene Name=Glo1)

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