Crystal structure of E.Coli DsbA co-crystallised in complex with compound 4

Summary for 4WF4

Related1FVK 4WEY 4WF5 4WET
DescriptorThiol:disulfide interchange protein, 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, ... (4 entities in total)
Functional Keywordsdisulfide oxidoreductase, redox protein, dsba, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological sourceEscherichia coli BL21(DE3)
Total number of polymer chains2
Total molecular weight42659.38
Primary citation
Adams, L.A.,Sharma, P.,Mohanty, B.,Ilyichova, O.V.,Mulcair, M.D.,Williams, M.L.,Gleeson, E.C.,Totsika, M.,Doak, B.C.,Caria, S.,Rimmer, K.,Horne, J.,Shouldice, S.R.,Vazirani, M.,Headey, S.J.,Plumb, B.R.,Martin, J.L.,Heras, B.,Simpson, J.S.,Scanlon, M.J.
Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54:2179-2184, 2015
PubMed: 25556635 (PDB entries with the same primary citation)
DOI: 10.1002/anie.201410341
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.205100.3%2.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution