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Structure paper

TitleVirtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 27, Page 2472-2478, Year 2017
Publish dateDec 19, 2016 (structure data deposition date)
AuthorsSpiliotopoulos, D. / Zhu, J. / Wamhoff, E.C. / Deerain, N. / Marchand, J.R. / Aretz, J. / Rademacher, C. / Caflisch, A.
External linksBioorg. Med. Chem. Lett. / PubMed:28410781
MethodsX-ray diffraction
Resolution1.35 - 1.65 Å
Structure data

PDB-5mpz:
Crystal structure of CREBBP bromodomain complexed with CBP007
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-5mqe:
Crystal structure of CREBBP bromodomain complexed with CBP006
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-5mqg:
Crystal structure of CREBBP bromodomain complexed with CBP015
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-5mqk:
Crystal structure of CREBBP bromodomain complexed with CBP019
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

Chemicals

ChemComp-4I8:
methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate

ChemComp-HOH:
WATER

ChemComp-PKU:
4-bromanyl-~{N}-methyl-1~{H}-pyrrole-2-carboxamide

ChemComp-F31:
1-(4-azanyl-3-methoxy-phenyl)ethanone

ChemComp-QPR:
1-(1-methylindol-3-yl)ethanone

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / CREBBP bromodomain / Inhibitor

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