Structure of PDB 4pv5 Chain A Binding Site BS02

Receptor Information
>4pv5 Chain A (length=170) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DETAFSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVLGLTLLQKLD
FPAMKFSLYFLAYEDKNDIPKDKSEKTAWTFSRKATLELTHNWGTEDDET
QSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLA
FIQDPDGYWIEILNPNKIAT
Ligand information
Ligand IDCBW
InChIInChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
InChIKeyMPDGHEJMBKOTSU-YKLVYJNSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
CACTVS 3.352CC1(C)[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O
CACTVS 3.352CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O
OpenEye OEToolkits 1.6.1CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C
ACDLabs 10.04O=C(O)C5(C)CC4C3=CC(=O)C1C(CCC2C1(C)CCC(O)C2(C)C)(C)C3(C)CCC4(C)CC5
FormulaC30 H46 O4
Name(3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID
ChEMBLCHEMBL230006
DrugBankDB13089
ZINCZINC000019203131
PDB chain4pv5 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pv5 Structural basis for 18-beta-glycyrrhetinic acid as a novel non-GSH analog glyoxalase I inhibitor
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R123 K151
Binding residue
(residue number reindexed from 1)		R111 K139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.54,Ki=0.29uM
Enzymatic activity
Catalytic site (original residue number in PDB) Q34 E100 H127 E173
Catalytic site (residue number reindexed from 1) Q22 E88 H115 E161
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:4pv5, PDBe:4pv5, PDBj:4pv5
PDBsum4pv5
PubMed26279158
UniProtQ9CPU0|LGUL_MOUSE Lactoylglutathione lyase (Gene Name=Glo1)

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