Structure of PDB 1gnw Chain B Binding Site BS01

Receptor Information
>1gnw Chain B (length=210) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIKVFGHPASIATRRVLIALHEKNLDFELVHVELKDGEHKKEPFLSRNPF
GQVPAFEDGDLKLFESRAITQYIAHRYENQGTNLLQTDSKNISQYAIMAI
GMQVEDHQFDPVASKLAFEQIFKSIYGLTTDEAVVAEEEAKLAKVLDVYE
ARLKEFKYLAGETFTLTDLHHIPAIQYLLGTPTKKLFTERPRVNEWVAEI
TKRPASEKVQ
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 chain1gnw Chain B Residue 212 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gnw Three-dimensional structure of glutathione S-transferase from Arabidopsis thaliana at 2.2 A resolution: structural characterization of herbicide-conjugating plant glutathione S-transferases and a novel active site architecture.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L35 K41 Q53 V54 E66 S67
Binding residue
(residue number reindexed from 1)		L34 K40 Q52 V53 E65 S66
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004601 peroxidase activity
GO:0016740 transferase activity
GO:0019904 protein domain specific binding
GO:0043295 glutathione binding
GO:1901149 salicylic acid binding
GO:2001147 camalexin binding
GO:2001227 quercitrin binding
Biological Process
GO:0002239 response to oomycetes
GO:0006952 defense response
GO:0009407 toxin catabolic process
GO:0009409 response to cold
GO:0009636 response to toxic substance
GO:0009734 auxin-activated signaling pathway
GO:0010043 response to zinc ion
GO:0046686 response to cadmium ion
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0000325 plant-type vacuole
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009506 plasmodesma
GO:0009507 chloroplast
GO:0009570 chloroplast stroma
GO:0043231 intracellular membrane-bounded organelle
GO:0048046 apoplast

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1gnw, PDBe:1gnw, PDBj:1gnw
PDBsum1gnw
PubMed8551521
UniProtP46422|GSTF2_ARATH Glutathione S-transferase F2 (Gene Name=GSTF2)

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