Structure of PDB 2jac Chain A Binding Site BS01

Receptor Information
>2jac Chain A (length=108) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVSQETIKHVKDLIAENEIFVASKTYCPYSHAALNTLFEKLKVPRSKVLV
LQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGEL
EELLEPIL
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 chain2jac Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2jac Structure of Glutaredoxin Grx1P C30S Mutant from Yeast.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		K24 C27 Y29 Q63 T74 V75 N88 D89
Binding residue
(residue number reindexed from 1)		K24 C27 Y29 Q63 T74 V75 N88 D89
Annotation score4
Enzymatic activity
Enzyme Commision number 1.11.1.9: glutathione peroxidase.
2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004602 glutathione peroxidase activity
GO:0005515 protein binding
GO:0015038 glutathione disulfide oxidoreductase activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
Biological Process
GO:0034599 cellular response to oxidative stress
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2jac, PDBe:2jac, PDBj:2jac
PDBsum2jac
PubMed17327665
UniProtP25373|GLRX1_YEAST Glutaredoxin-1 (Gene Name=GRX1)

[Back to BioLiP]