Structure of PDB 2wb9 Chain B Binding Site BS01

Receptor Information
>2wb9 Chain B (length=210) Species: 6192 (Fasciola hepatica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKQHFKLWYFQFRGRAEPIRLLLTCAGVKFEDYQFTMDQWPTIKPTLPGG
RVPLLDVTGPDGKLRRYQESMAIARLLARQFKMMGETDEEYYLIERIIGE
CEDLYREVYTIFRTPQGEKEAKIKEFKENNGPTLLKLVSESLESSGGKHV
AGNRITLGDLFLFTTLTHVMETVPGFLEQKFPKLHEFHKSLPTSCSRLSE
YLKKRAKTPF
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 chain2wb9 Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wb9 The 1.6 Angstrom Crystal Structure of the Fasciola Hepatica Sigma Class Gst
Resolution1.59 Å
Binding residue
(original residue number in PDB)
F11 R16 W41 K45 R52 V53 E70 S71
Binding residue
(residue number reindexed from 1)
F10 R15 W40 K44 R51 V52 E69 S70
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y10 R16 R21
Catalytic site (residue number reindexed from 1) Y9 R15 R20
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

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Molecular Function

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Biological Process
External links
PDB RCSB:2wb9, PDBe:2wb9, PDBj:2wb9
PDBsum2wb9
PubMed
UniProtQ06A71

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