Structure of PDB 3grx Chain A Binding Site BS01

Receptor Information
>3grx Chain A (length=82) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANVEIYTKETCPYSHRAKALLSSKGVSFQELPIDGNAAKREEMIKRSGRT
TVPQIFIDAQHIGGYDDLYALDARGGLDPLLK
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 chain3grx Chain A Residue 83 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3grx NMR structure of Escherichia coli glutaredoxin 3-glutathione mixed disulfide complex: implications for the enzymatic mechanism.
ResolutionN/A
Binding residue
(original residue number in PDB)		C11 T51 V52
Binding residue
(residue number reindexed from 1)		C11 T51 V52
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K8 T10 C11 Y13 S14 K18 Y65
Catalytic site (residue number reindexed from 1) K8 T10 C11 Y13 S14 K18 Y65
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015035 protein-disulfide reductase activity
GO:0015038 glutathione disulfide oxidoreductase activity
GO:0043295 glutathione binding
Biological Process
GO:0009263 deoxyribonucleotide biosynthetic process
GO:0034599 cellular response to oxidative stress
GO:0045454 cell redox homeostasis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Cellular Component
External links
PDB RCSB:3grx, PDBe:3grx, PDBj:3grx
PDBsum3grx
PubMed9973569
UniProtP0AC62|GLRX3_ECOLI Glutaredoxin 3 (Gene Name=grxC)

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