Structure of PDB 4g0k Chain A Binding Site BS01

Receptor Information
>4g0k 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 ID0VS
InChIInChI=1S/C21H23N3O8S/c1-10-17(28)11-4-2-3-5-12(11)18(29)19(10)33-9-14(20(30)23-8-16(26)27)24-15(25)7-6-13(22)21(31)32/h2-5,13-14H,6-9,22H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32)/t13-,14-/m0/s1
InChIKeyBWKXZXMVXPXYDF-KBPBESRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C(C(=O)c2ccccc2C1=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.7.6CC1=C(C(=O)c2ccccc2C1=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.370CC1=C(SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)c2ccccc2C1=O
ACDLabs 12.01O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC2=C(C(=O)c1c(cccc1)C2=O)C
CACTVS 3.370CC1=C(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)c2ccccc2C1=O
FormulaC21 H23 N3 O8 S
NameL-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine
ChEMBLCHEMBL411532
DrugBank
ZINCZINC000013546679
PDB chain4g0k Chain A Residue 411 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4g0k Structural understanding of the glutathione-dependent reduction mechanism of glutathionyl-hydroquinone reductases.
Resolution2.557 Å
Binding residue
(original residue number in PDB)		W65 W96 R130 T132 V133 E148 S149 F199
Binding residue
(residue number reindexed from 1)		W64 W95 R129 T131 V132 E147 S148 F198
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=5.37,Kd=4.3uM
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:4g0k, PDBe:4g0k, PDBj:4g0k
PDBsum4g0k
PubMed22955277
UniProtP42620|YQJG_ECOLI Glutathionyl-hydroquinone reductase YqjG (Gene Name=yqjG)

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