Structure of PDB 1pn9 Chain B Binding Site BS01

Receptor Information
>1pn9 Chain B (length=209) Species: 7165 (Anopheles gambiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTDLMKGEHMKPEFLKLNPQH
CIPTLVDNGFALWESRAIQIYLAEKYGKDDKLYPKDPQKRAVVNQRLYFD
MGTLYQRFADYHYPQIFAKQPANPENEKKMKDAVGFLNTFLEGQEYAAGN
DLTIADLSLAATIATYEVAGFDFAPYPNVAAWFARCKANAPGYALNQAGA
DEFKAKFLS
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 chain1pn9 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pn9 Structure of an insect delta-class glutathione S-transferase from a DDT-resistant strain of the malaria vector Anopheles gambiae.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S9 L33 H50 C51 I52 E64 S65 Y113
Binding residue
(residue number reindexed from 1)		S9 L33 H50 C51 I52 E64 S65 Y113
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S9
Catalytic site (residue number reindexed from 1) S9
Enzyme Commision number 2.5.1.18: glutathione transferase.
4.5.1.1: DDT-dehydrochlorinase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
GO:0016829 lyase activity
GO:0018833 DDT-dehydrochlorinase activity
Biological Process
GO:0006749 glutathione metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1pn9, PDBe:1pn9, PDBj:1pn9
PDBsum1pn9
PubMed14646079
UniProtQ93113|GST1D_ANOGA Glutathione S-transferase 1, isoform D (Gene Name=GstD1)

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