Structure of PDB 2wb9 Chain B Binding Site BS01
Receptor Information
>2wb9 Chain B (length=210) Species:
6192
(Fasciola hepatica) [
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DKQHFKLWYFQFRGRAEPIRLLLTCAGVKFEDYQFTMDQWPTIKPTLPGG
RVPLLDVTGPDGKLRRYQESMAIARLLARQFKMMGETDEEYYLIERIIGE
CEDLYREVYTIFRTPQGEKEAKIKEFKENNGPTLLKLVSESLESSGGKHV
AGNRITLGDLFLFTTLTHVMETVPGFLEQKFPKLHEFHKSLPTSCSRLSE
YLKKRAKTPF
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
2wb9 Chain B Residue 300 [
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Receptor-Ligand Complex Structure
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PDB
2wb9
The 1.6 Angstrom Crystal Structure of the Fasciola Hepatica Sigma Class Gst
Resolution
1.59 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 score
4
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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:2wb9
,
PDBe:2wb9
,
PDBj:2wb9
PDBsum
2wb9
PubMed
UniProt
Q06A71
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