Structure of PDB 1bh5 Chain A Binding Site BS02

Receptor Information
>1bh5 Chain A (length=177) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGGLTDEAALSCCSDADPSTKDFLLQETMLRVKDPKKSLDFYTRVLGMTL
IQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGT
EDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGK
MKGLAFIQDPDGYWIQILNPNKMATLM
Ligand information
Ligand IDGTX
InChIInChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1
InChIKeyHXJDWCWJDCOHDG-RYUDHWBXSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O
CACTVS 3.341CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O
ACDLabs 10.04O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
OpenEye OEToolkits 1.5.0CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
FormulaC16 H30 N3 O6 S
NameS-HEXYLGLUTATHIONE
ChEMBL
DrugBank
ZINC
PDB chain1bh5 Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bh5 Involvement of an active-site Zn2+ ligand in the catalytic mechanism of human glyoxalase I.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R122 M157 F162
Binding residue
(residue number reindexed from 1)		R116 M151 F156
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E33 E99 H126 Q172
Catalytic site (residue number reindexed from 1) E27 E93 H120 Q166
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1bh5, PDBe:1bh5, PDBj:1bh5
PDBsum1bh5
PubMed9705294
UniProtQ04760|LGUL_HUMAN Lactoylglutathione lyase (Gene Name=GLO1)

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