Structure of PDB 4g0l Chain A Binding Site BS01

Receptor Information
>4g0l Chain A (length=327) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQLIDGVWHDTWYDTKSTGGKFQRSASAFRNWLTADGAPGPTGTGGFIAE
KDRYHLYVSLACPWAHRTLIMRKLKGLEPFISVSVVNPLMLENGWTFDDS
FPGATGDTLYQNEFLYQLYLHADPHYSGRVTVPVLWDKKNHTIVSNESAE
IIRMFNTAFDALGAKAGDYYPPALQTKIDELNGWIYDTVNNGVYKAGFAT
SQEAYDEAVAKVFESLARLEQILGQHRYLTGNQLTEADIRLWTTLVRFDP
VYVTHFKCDKHRISDYLNLYGFLRDIYQMPGIAETVNFDHIRNHYFRSHK
TINPTGIISIGPWQDLDEPHGRDVRFG
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 chain4g0l Chain A Residue 401 [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]
PDB4g0l Structural understanding of the glutathione-dependent reduction mechanism of glutathionyl-hydroquinone reductases.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		C63 W65 W96 R130 T132 V133 E148 S149
Binding residue
(residue number reindexed from 1)		C62 W64 W95 R129 T131 V132 E147 S148
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=5.19,Kd=6.5uM
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:4g0l, PDBe:4g0l, PDBj:4g0l
PDBsum4g0l
PubMed22955277
UniProtP42620|YQJG_ECOLI Glutathionyl-hydroquinone reductase YqjG (Gene Name=yqjG)

[Back to BioLiP]