Structure of PDB 3f3r Chain A Binding Site BS01

Receptor Information
>3f3r Chain A (length=106) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMVTQFKTASEFDSAIAQDKLVVVDFYATWCGPSKMIAPMIEKFSEQY
PQADFYKLDVDELGDVAQKNEVSAMPTLLLFKNGKEVAKVVGANPAAIKQ
AIAANA
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 chain3f3r Chain A Residue 104 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f3r Structural and kinetic analysis of Saccharomyces cerevisiae thioredoxin Trx1: implications for the catalytic mechanism of GSSG reduced by the thioredoxin system
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W29 C30 P32 M72
Binding residue
(residue number reindexed from 1)		W32 C33 P35 M75
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C30 G31 P32 S33
Catalytic site (residue number reindexed from 1) C33 G34 P35 S36
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015035 protein-disulfide reductase activity
GO:0015036 disulfide oxidoreductase activity
Biological Process
GO:0000011 vacuole inheritance
GO:0006888 endoplasmic reticulum to Golgi vesicle-mediated transport
GO:0006890 retrograde vesicle-mediated transport, Golgi to endoplasmic reticulum
GO:0009263 deoxyribonucleotide biosynthetic process
GO:0015031 protein transport
GO:0042144 vacuole fusion, non-autophagic
GO:0045454 cell redox homeostasis
Cellular Component
GO:0000139 Golgi membrane
GO:0000324 fungal-type vacuole
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005758 mitochondrial intermembrane space
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0016020 membrane
GO:0120124 membrane fusion priming complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3f3r, PDBe:3f3r, PDBj:3f3r
PDBsum3f3r
PubMed19362171
UniProtP22217|TRX1_YEAST Thioredoxin-1 (Gene Name=TRX1)

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