Structure of PDB 1fhe Chain A Binding Site BS01

Receptor Information
>1fhe Chain A (length=214) Species: 6192 (Fasciola hepatica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAKLGYWKLRGLAQPVRLFLEYLGEEYEEHLYGRDDREKWMSEKFNMGLD
LPNLPYYIDDKCKLTQSVAIMRYIADKHGMLGTTPEERARISMIEGAAMD
LRIGFGRVCYNPKFEEVKEEYVKELPKTLKMWSDFLGDRHYLTGSSVSHV
DFMLYETLDSIRYLAPHCLDEFPKLKEFKSRIEALPKIKAYMESKRFIKW
PLNGWAASFGAGDA
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 chain1fhe Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fhe Crystallization, structural determination and analysis of a novel parasite vaccine candidate: Fasciola hepatica glutathione S-transferase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		K44 N53 L54 Q66
Binding residue
(residue number reindexed from 1)		K44 N53 L54 Q66
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y6 L12 R17
Catalytic site (residue number reindexed from 1) Y6 L12 R17
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
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1fhe, PDBe:1fhe, PDBj:1fhe
PDBsum1fhe
PubMed9367777
UniProtP31670|GST27_FASHE Glutathione S-transferase class-mu 26 kDa isozyme 47

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