Structure of PDB 3r3e Chain B Binding Site BS01

Receptor Information
>3r3e Chain B (length=307) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLIDGVWHDFRNWLTADGAPGPTGTGGFIAEKDRYHLYVSLACPWAHRTL
IMRKLKGLEPFISVSVVNPLMLENGWTFDDSFPGATGDTLYQNEFLYQLY
LHADPHYSGRVTVPVLWDKKNHTIVSNESAEIIRMFNTAFDALGAKAGDY
YPPALQTKIDELNGWIYDTVNNGVYKAGFATSQEAYDEAVAKVFESLARL
EQILGQHRYLTGNQLTEADIRLWTTLVRFDPVYVTHFKCDKHRISDYLNL
YGFLRDIYQMPGIAETVNFDHIRNHYFRSHKTINPTGIISIGPWQDLDEP
HGRDVRF
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 chain3r3e Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r3e Crystal Structure Analysis of yqjG from Escherichia Coli K-12
Resolution2.205 Å
Binding residue
(original residue number in PDB)		C63 W65 W96 T132 V133 S149
Binding residue
(residue number reindexed from 1)		C43 W45 W76 T112 V113 S129
Annotation score4
Enzymatic activity
Enzyme Commision number 1.8.5.7: glutathionyl-hydroquinone reductase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016491 oxidoreductase activity
GO:0016672 oxidoreductase activity, acting on a sulfur group of donors, quinone or similar compound as acceptor
GO:0042803 protein homodimerization activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3r3e, PDBe:3r3e, PDBj:3r3e
PDBsum3r3e
PubMed
UniProtP42620|YQJG_ECOLI Glutathionyl-hydroquinone reductase YqjG (Gene Name=yqjG)

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