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Structure paper

TitleDirect NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 8708-8715, Year 2017
Publish dateOct 14, 2016 (structure data deposition date)
AuthorsGeist, L. / Mayer, M. / Cockcroft, X.L. / Wolkerstorfer, B. / Kessler, D. / Engelhardt, H. / McConnell, D.B. / Konrat, R.
External linksJ. Med. Chem. / PubMed:28910100
MethodsX-ray diffraction
Resolution1.38 - 1.65 Å
Structure data

PDB-5m39:
Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 1
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-5m3a:
Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 2
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

Chemicals

ChemComp-7EA:
6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

ChemComp-HOH:
WATER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-7E7:
3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / BROMODOMAIN / BRD4 BD1 / EPIGENETIC / HISTONE READER

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