Structure of PDB 4kx4 Chain A Binding Site BS01

Receptor Information
>4kx4 Chain A (length=217) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAMKLYIYDHCPYCLKARMIFGLKNIPVELHVLLNDDAETPTRMVGQKQV
PILQKDDSRYMPESMDIVHYVDKLDGKPLLTGKRSPAIDEWLRKVNGYAN
KLLLPRFAKSAFDEFSTPAARKYFVDKKEASAGNFADLLAHSDGLIKNIS
DDLRALDKLIVKPNAVNGELSEDDIQLFPLLRNLTLVAGINWPSRVADYR
DNMAKQTQINLLSSMAI
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 chain4kx4 Chain A Residue 301 [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]
PDB4kx4 Crystal structures of E.coli glutaredoxin 2 with glutathione and of a mutant C9S/C12S without glutathione
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C9 Y11 K46 Q47 V48 E61 S62 K125
Binding residue
(residue number reindexed from 1)		C11 Y13 K48 Q49 V50 E63 S64 K127
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015038 glutathione disulfide oxidoreductase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4kx4, PDBe:4kx4, PDBj:4kx4
PDBsum4kx4
PubMed
UniProtP0AC59|GLRX2_ECOLI Glutaredoxin 2 (Gene Name=grxB)

[Back to BioLiP]