Structure of PDB 2fhe Chain A Binding Site BS01

Receptor Information
>2fhe Chain A (length=216) Species: 6192 (Fasciola hepatica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAKLGYWKIRGLQQPVRLLLEYLGEKYEEQIYERDDGEKWFSKKFELGLD
LPNLPYYIDDKCKLTQSLAILRYIADKHGMIGTTSEERARVSMIEGAAVD
LRQGISRISYQPKFEQLKEGYLKDLPTTMKMWSDFLGKNPYLRGTSVSHV
DFMVYEALDAIRYLEPHCLDHFPNLQQFMSRIEALPSIKAYMESNRFIKW
PLNGWHAQFGGGDAPP
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 chain2fhe Chain A Residue 233 [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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PDB2fhe Crystallization, structural determination and analysis of a novel parasite vaccine candidate: Fasciola hepatica glutathione S-transferase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y6 W7 W40 K44 N53 L54 Q66 S67
Binding residue
(residue number reindexed from 1)		Y6 W7 W40 K44 N53 L54 Q66 S67
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y6 L12
Catalytic site (residue number reindexed from 1) Y6 L12
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity

View graph for
Molecular Function
External links
PDB RCSB:2fhe, PDBe:2fhe, PDBj:2fhe
PDBsum2fhe
PubMed9367777
UniProtP56598|GST29_FASHE Glutathione S-transferase class-mu 26 kDa isozyme 1

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