Structure of PDB 1bh5 Chain B Binding Site BS02
Receptor Information
>1bh5 Chain B (length=182) Species:
9606
(Homo sapiens) [
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EPQPPSGGLTDEAALSCCSDADPSTKDFLLQETMLRVKDPKKSLDFYTRV
LGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELT
HNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKK
PDDGKMKGLAFIQDPDGYWIQILNPNKMATLM
Ligand information
Ligand ID
GTX
InChI
InChI=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
InChIKey
HXJDWCWJDCOHDG-RYUDHWBXSA-O
SMILES
Software
SMILES
CACTVS 3.341
CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O
CACTVS 3.341
CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O
ACDLabs 10.04
O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC
OpenEye OEToolkits 1.5.0
CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
OpenEye OEToolkits 1.5.0
CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
Formula
C16 H30 N3 O6 S
Name
S-HEXYLGLUTATHIONE
ChEMBL
DrugBank
ZINC
PDB chain
1bh5 Chain A Residue 200 [
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Receptor-Ligand Complex Structure
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PDB
1bh5
Involvement of an active-site Zn2+ ligand in the catalytic mechanism of human glyoxalase I.
Resolution
2.2 Å
Binding residue
(original residue number in PDB)
R37 F67 T101 N103
Binding residue
(residue number reindexed from 1)
R36 F66 T100 N102
Annotation score
2
Enzymatic activity
Catalytic site (original residue number in PDB)
E33 E99 H126 Q172
Catalytic site (residue number reindexed from 1)
E32 E98 H125 Q171
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
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Biological Process
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Cellular Component
External links
PDB
RCSB:1bh5
,
PDBe:1bh5
,
PDBj:1bh5
PDBsum
1bh5
PubMed
9705294
UniProt
Q04760
|LGUL_HUMAN Lactoylglutathione lyase (Gene Name=GLO1)
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