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BioLiP

Structure of PDB 2aaw Chain A Binding Site BS01

Receptor Information
>2aaw Chain A (length=205) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGDNIVLYYFDARGKAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKK
EKDTPFEQVPILQIGDLILAQSQAIVRYLSKKYNICGESELNEFYADMIF
CGVQDIHYKFNNTNLFKQNETTFLNEDLPKWSGYFEKLLKKNHKYYFVGN
NLTYADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNR
KESVY
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 chain2aaw Chain A Residue 220 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2aaw Plasmodium falciparum glutathione S-transferase--structural and mechanistic studies on ligand binding and enzyme inhibition.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y9 Q58 V59 Q71 S72 F116
Binding residue
(residue number reindexed from 1)		Y9 Q58 V59 Q71 S72 F116
Annotation score2
Binding affinityMOAD: Ki=35uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y9 K15 R20
Catalytic site (residue number reindexed from 1) Y9 K15 R20
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity

View graph for
Molecular Function
External links
PDB RCSB:2aaw, PDBe:2aaw, PDBj:2aaw
PDBsum2aaw
PubMed16385005
UniProtQ8ILQ7|GST_PLAF7 Glutathione S-transferase (Gene Name=GST)

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