Structure of PDB 3c1s Chain A Binding Site BS01

Receptor Information
>3c1s Chain A (length=107) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVL
QLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELE
ELLEPIL
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 chain3c1s Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c1s Glutathionylation-triggered conformational changes of glutaredoxin Grx1 from the yeast Saccharomyces cerevisiae.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		C27 Y29 Q63 T74 V75 G87 N88 D89
Binding residue
(residue number reindexed from 1)		C26 Y28 Q62 T73 V74 G86 N87 D88
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3c1s, PDBe:3c1s, PDBj:3c1s
PDBsum3c1s
PubMed18473363
UniProtP25373|GLRX1_YEAST Glutaredoxin-1 (Gene Name=GRX1)

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