Structure of PDB 5kej Chain A Binding Site BS01

Receptor Information
>5kej Chain A (length=222) Species: 29780 (Mangifera indica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKSDVKLLGAWPSPYVMRARITLNVKSVDYELLEETLGSKSDLLLKSNPV
HKKIPVLIHNDKPICESLIIVHYIDEFWSSGPSILPSDPYDRAIARFWAA
YLDEKWYPSLKGIASAQGEEAKKAAVDQVGESLALIEDTYVKLSKGKPFF
GGEKIGYLDIAFGCFLGWLRVTEKTSGVKFLNEAKTPHLAKWAVRFCADP
AVKDVMPETEKLAEFAKLLAKF
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 chain5kej Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kej Insights into ligand binding to a glutathione S-transferase from mango: Structure, thermodynamics and kinetics.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		S14 Y16 K54 I55 E67 S68
Binding residue
(residue number reindexed from 1)		S13 Y15 K53 I54 E66 S67
Annotation score2
Binding affinityMOAD: Kd=7.8uM
PDBbind-CN: -logKd/Ki=5.11,Kd=7.8uM
Enzymatic activity
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
GO:0009407 toxin catabolic process
GO:0009636 response to toxic substance
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5kej, PDBe:5kej, PDBj:5kej
PDBsum5kej
PubMed28104507
UniProtA0A1P8NWC2

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