Structure of PDB 1tu8 Chain A Binding Site BS01

Receptor Information
>1tu8 Chain A (length=208) Species: 6282 (Onchocerca volvulus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSYKLTYFSIRGLAEPIRLFLVDQDIKFIDDRIAKDDFSSIKSQFQFGQL
PCLYDGDQQIVQSGAILRHLARKYNLNGENEMETTYIDMFCEGVRDLHVK
YTRMIYMAYETEKDPYIKSILPGELAKFEKLLATRGNGRNLILGDKISYA
DYALFEELDVHQILDPHCLDKFPLLKVFHQRMKDRPKLKEYCEKRDAAKV
PVNGNGKQ
Ligand information
Ligand IDGTX
InChIInChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1
InChIKeyHXJDWCWJDCOHDG-RYUDHWBXSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O
CACTVS 3.341CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O
ACDLabs 10.04O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
OpenEye OEToolkits 1.5.0CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
FormulaC16 H30 N3 O6 S
NameS-HEXYLGLUTATHIONE
ChEMBL
DrugBank
ZINC
PDB chain1tu8 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tu8 Structure of the Major Cytosolic Glutathione S-Transferase from the Parasitic Nematode Onchocerca volvulus
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y7 F8 L13 F38 K42 Q49 L50 Q62 S63 Y106
Binding residue
(residue number reindexed from 1)		Y7 F8 L13 F38 K42 Q49 L50 Q62 S63 Y106
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y7 L13 R18
Catalytic site (residue number reindexed from 1) Y7 L13 R18
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:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1tu8, PDBe:1tu8, PDBj:1tu8
PDBsum1tu8
PubMed15640152
UniProtP46427|GSTP_ONCVO Glutathione S-transferase 2 (Gene Name=GST2)

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