Structure of PDB 5lol Chain A Binding Site BS01

Receptor Information
>5lol Chain A (length=207) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ICVKVAVGAPDVLGDCPFSQRVLLTLEEKKLPYKTHLINVSDKPQWFLDI
SPEGKVPVVKLDGKWVADSDVIVGLLEEKYPEPSLKTPPEFASVGSKIFG
AFVTFLKSKDANDGSEKALVDELEALENHLKTHSGPFVAGEKITAVDLSL
APKLYHLEVALGHYKNWSVPESLTSVRNYAKALFSRESFENTKAKKEIVV
AGWESKV
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 chain5lol 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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PDB5lol Arabidopsis thaliana dehydroascorbate reductase 2: Conformational flexibility during catalysis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C20 F22 K59 V60 D72 S73
Binding residue
(residue number reindexed from 1)		C16 F18 K55 V56 D68 S69
Annotation score4
Enzymatic activity
Enzyme Commision number 1.8.5.1: glutathione dehydrogenase (ascorbate).
2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0043295 glutathione binding
GO:0045174 glutathione dehydrogenase (ascorbate) activity
Biological Process
GO:0009636 response to toxic substance
GO:0010731 protein glutathionylation
GO:0019852 L-ascorbic acid metabolic process
GO:0033355 ascorbate glutathione cycle
GO:0080151 positive regulation of salicylic acid mediated signaling pathway
GO:0098869 cellular oxidant detoxification
GO:0140547 acquisition of seed longevity
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5lol, PDBe:5lol, PDBj:5lol
PDBsum5lol
PubMed28195196
UniProtQ9FRL8|DHAR2_ARATH Glutathione S-transferase DHAR2 (Gene Name=DHAR2)

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