Structure of PDB 1oe8 Chain A Binding Site BS01
Receptor Information
>1oe8 Chain A (length=204) Species:
6185
(Schistosoma haematobium) [
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DHIKVIYFNGRGRAESIRMTLVAAGVNYEDERISFQDWPKIKPTIPGGRL
PAVKITDNHGHVKWMVESLAIARYMAKKHHMMGGTEEEYYNVEKLIGQAE
DLEHEYYKTLMKPEEEKQKIIKEILNGKVPVLLDIICESLKASTGKLAVG
DKVTLADLVLIAVIDHVTDLDKEFLTGKYPEIHKHRENLLASSPRLAKYL
SDRA
Ligand information
Ligand ID
GSH
InChI
InChI=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
InChIKey
RWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370
N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Formula
C10 H17 N3 O6 S
Name
GLUTATHIONE
ChEMBL
CHEMBL1543
DrugBank
DB00143
ZINC
ZINC000003830891
PDB chain
1oe8 Chain A Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
1oe8
Crystal Structure of the 28 kDa Glutathione S-Transferase from Schistosoma Haematobium
Resolution
1.65 Å
Binding residue
(original residue number in PDB)
R16 W41 K45 R52 L53 E70 S71
Binding residue
(residue number reindexed from 1)
R13 W38 K42 R49 L50 E67 S68
Annotation score
4
Binding affinity
MOAD
: Kd=9uM
PDBbind-CN
: -logKd/Ki=5.52,Kd=3uM
Enzymatic activity
Catalytic site (original residue number in PDB)
Y10 R16 R21
Catalytic site (residue number reindexed from 1)
Y7 R13 R18
Enzyme Commision number
2.5.1.18
: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364
glutathione transferase activity
GO:0016740
transferase activity
Biological Process
GO:0006749
glutathione metabolic process
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:1oe8
,
PDBe:1oe8
,
PDBj:1oe8
PDBsum
1oe8
PubMed
12939136
UniProt
P30114
|GST28_SCHBO Glutathione S-transferase class-mu 28 kDa isozyme
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