Structure of PDB 6ep7 Chain A Binding Site BS01

Receptor Information
>6ep7 Chain A (length=210) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIILLDYWASMYGMRTRIALEEKKVKYEYREEDLSNKSPLLLQMNPIHKK
IPVLIHEGKPICESIIQVQYIDELWPDTNPILPSDPYQRAQARFWADYID
KKTYVPCKALWSESGEKQEAAKIEFIEVLKTLDSELGDKYYFGGNEFGLV
DIAFIGFYSWFRTYEEVANLSIVLEFPKLMAWAQRCLKRESVAKALPDSD
KVLKSVSDHR
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain6ep7 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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PDB6ep7 Disulfide bond formation protects Arabidopsis thaliana glutathione transferase tau 23 from oxidative damage.
Resolution1.947 Å
Binding residue
(original residue number in PDB)		S13 Y15 K40 K53 I54 E66 S67
Binding residue
(residue number reindexed from 1)		S10 Y12 K37 K50 I51 E63 S64
Annotation score4
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:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ep7, PDBe:6ep7, PDBj:6ep7
PDBsum6ep7
PubMed29031766
UniProtQ9M9F1|GSTUN_ARATH Glutathione S-transferase U23 (Gene Name=GSTU23)

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