Structure of PDB 1qh5 Chain A Binding Site BS03

Receptor Information
>1qh5 Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTV
LTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSL
NVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTAD
EMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWA
KEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRR
EKDQFKMPRD
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain1qh5 Chain A Residue 463 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qh5 Crystal structure of human glyoxalase II and its complex with a glutathione thiolester substrate analogue.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		D134 C141 K143 H173 Y175 R249 K252
Binding residue
(residue number reindexed from 1)		D134 C141 K143 H173 Y175 R249 K252
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H54 H56 D58 H59 H110 D134 H173
Catalytic site (residue number reindexed from 1) H54 H56 D58 H59 H110 D134 H173
Enzyme Commision number 3.1.2.6: hydroxyacylglutathione hydrolase.
Gene Ontology
Molecular Function
GO:0004416 hydroxyacylglutathione hydrolase activity
Biological Process
GO:0019243 methylglyoxal catabolic process to D-lactate via S-lactoyl-glutathione

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1qh5, PDBe:1qh5, PDBj:1qh5
PDBsum1qh5
PubMed10508780
UniProtQ16775|GLO2_HUMAN Hydroxyacylglutathione hydrolase, mitochondrial (Gene Name=HAGH)

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