Crystal structure of E.Coli DsbA in complex with compound 16

Summary for 4WET

Related1FVK 4WEY 4WF4 4WF5
DescriptorThiol:disulfide interchange protein, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine, 1,2-ETHANEDIOL, ... (5 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 weight42845.54
Ilyichova, O.V.,Scanlon, M.J. (deposition date: 2014-09-11, release date: 2015-01-21, Last modification date: 2017-10-18)
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 outliers0.2072001.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution