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Structure paper

TitleDual kinase-bromodomain inhibitors for rationally designed polypharmacology.
Journal, issue, pagesNat. Chem. Biol., Vol. 10, Page 305-312, Year 2014
Publish dateJan 16, 2014 (structure data deposition date)
AuthorsCiceri, P. / Muller, S. / O'Mahony, A. / Fedorov, O. / Filippakopoulos, P. / Hunt, J.P. / Lasater, E.A. / Pallares, G. / Picaud, S. / Wells, C. ...Ciceri, P. / Muller, S. / O'Mahony, A. / Fedorov, O. / Filippakopoulos, P. / Hunt, J.P. / Lasater, E.A. / Pallares, G. / Picaud, S. / Wells, C. / Martin, S. / Wodicka, L.M. / Shah, N.P. / Treiber, D.K. / Knapp, S.
External linksNat. Chem. Biol. / PubMed:24584101
MethodsX-ray diffraction
Resolution1.65 - 1.73 Å
Structure data

PDB-4ogi:
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor BI-2536
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-4ogj:
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor TG-101348
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-R78:
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

ChemComp-HOH:
WATER

ChemComp-2TA:
N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide / medication, anticancer*YM

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION/INHIBITOR / bromodomain / bromodomain containing protein 4 / PLK1 kinase inhibitor / structural genomics / Structural Genomics Consortium / SGC / TRANSCRIPTION-INHIBITOR complex / JAK2 kinase inhibitor / FLT3 kinase inhibitor

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