Structure of PDB 5n9u Chain A Binding Site BS01

Receptor Information
>5n9u Chain A (length=212) Species: 3694 (Populus trichocarpa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MALEICVKAAVGAPNILGDCPFCQRVLLSLEEKKIPYKSHLINLGDKPQW
FLEISPEGKVPVVKIDDKWVADSDVIVGILEEKNPEPPLATPPEFASVGS
KIFPSFVKFLKSKDPNDGTEQALLEELKALDGHLKVHGPFIAGEKITAVD
LSLAPKLYHLEVALGHFKNWPIPDNLTHVLNYIKLLFSRESFKKTRAAEE
HVIAGWEPKVNA
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 chain5n9u 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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PDB5n9u Insights into ascorbate regeneration in plants: investigating the redox and structural properties of dehydroascorbate reductases from Populus trichocarpa.
ResolutionN/A
Binding residue
(original residue number in PDB)		C20 F22 L44 K47 K59 V60 P61 D72 S73
Binding residue
(residue number reindexed from 1)		C20 F22 L44 K47 K59 V60 P61 D72 S73
Annotation score4
Enzymatic activity
Enzyme Commision number 1.8.5.1: glutathione dehydrogenase (ascorbate).
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0045174 glutathione dehydrogenase (ascorbate) activity
Biological Process
GO:0033355 ascorbate glutathione cycle
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5n9u, PDBe:5n9u, PDBj:5n9u
PDBsum5n9u
PubMed26699905
UniProtB9HM36

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