Structure of PDB 2imk Chain A Binding Site BS01

Receptor Information
>2imk Chain A (length=220) Species: 7165 (Anopheles gambiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNLVLYTLHLSPPCRAVELTAKALGLELEQKTINLLTGDHLKPEFVKLNP
QHTIPVLDDNGTIITESHAIMIYLVTKYGKDDSLYPKDPVKQARVNSALH
FESGVLFARMRFIFERILFFGKSDIPEDRVEYVQKSYELLEDTLVDDFVA
GPTMTIADFSCISTISSIMGVVPLEQSKHPRIYAWIDRLKQLPYYEEANG
GGGTDLGKFVLAKKEENAKA
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 chain2imk Chain A Residue 302 [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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PDB2imk Structure of an insect epsilon class glutathione S-transferase from the malaria vector Anopheles gambiae provides an explanation for the high DDT-detoxifying activity
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S12 P14 L36 H41 H53 T54 I55 E67 S68 F108 R112 L207
Binding residue
(residue number reindexed from 1)		S11 P13 L35 H40 H52 T53 I54 E66 S67 F107 R111 L206
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S12
Catalytic site (residue number reindexed from 1) S11
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004364 glutathione transferase activity
Biological Process
GO:0006749 glutathione metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2imk, PDBe:2imk, PDBj:2imk
PDBsum2imk
PubMed18778777
UniProtQ7PVS6

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