Structure of PDB 2wdu Chain A Binding Site BS01

Receptor Information
>2wdu Chain A (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 IDGDS
InChIInChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
InChIKeyYPZRWBKMTBYPTK-BJDJZHNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CSSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
ACDLabs 10.04O=C(NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N
FormulaC20 H32 N6 O12 S2
NameOXIDIZED GLUTATHIONE DISULFIDE
ChEMBLCHEMBL1372
DrugBankDB03310
ZINCZINC000003870129
PDB chain2wdu 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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PDB2wdu The 1.6 Angstrom Crystal Structure of the Fasciola Hepatica Sigma Class Gst
Resolution1.62 Å
Binding residue
(original residue number in PDB)		R16 W41 K45 R52 V53 E70 S71 Y110
Binding residue
(residue number reindexed from 1)		R15 W40 K44 R51 V52 E69 S70 Y109
Annotation score3
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:2wdu, PDBe:2wdu, PDBj:2wdu
PDBsum2wdu
PubMed
UniProtQ06A71

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