Structure of PDB 1fro Chain A Binding Site BS04

Receptor Information
>1fro 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 IDGSB
InChIInChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1
InChIKeyXYJWEQWNNKNSFU-STQMWFEESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CSCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCc1ccccc1
FormulaC17 H23 N3 O6 S
NameS-BENZYL-GLUTATHIONE
ChEMBL
DrugBankDB03602
ZINCZINC000003874918
PDB chain1fro Chain B Residue 200 [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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PDB1fro Crystal structure of human glyoxalase I--evidence for gene duplication and 3D domain swapping.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R37 F67 T101 N103
Binding residue
(residue number reindexed from 1)		R30 F60 T94 N96
Annotation score2
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:1fro, PDBe:1fro, PDBj:1fro
PDBsum1fro
PubMed9218781
UniProtQ04760|LGUL_HUMAN Lactoylglutathione lyase (Gene Name=GLO1)

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