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Structure paper

TitleApplication of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 54, Page 2179-2184, Year 2015
Publish dateSep 11, 2014 (structure data deposition date)
AuthorsAdams, 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. ...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.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:25556635
MethodsX-ray diffraction
Resolution1.45 - 1.7 Å
Structure data

PDB-4wet:
Crystal structure of E.Coli DsbA in complex with compound 16
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-4wey:
Crystal structure of E.Coli DsbA in complex with compound 17
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-4wf4:
Crystal structure of E.Coli DsbA co-crystallised in complex with compound 4
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-4wf5:
Crystal structure of E.Coli DsbA soaked with compound 4
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

Chemicals

ChemComp-WEF:
N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-EG6:
N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine

ChemComp-WF4:
4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

ChemComp-CU:
COPPER (II) ION

ChemComp-GOL:
GLYCEROL

Source
  • escherichia coli bl21(de3) (bacteria)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / DISULFIDE OXIDOREDUCTASE / REDOX PROTEIN / DSBA / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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