Structure of PDB 5kej Chain B Binding Site BS01

Receptor Information
>5kej Chain B (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 B 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 Y108
Binding residue
(residue number reindexed from 1)		S13 Y15 K53 I54 E66 S67 Y107
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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