5W0I

CREBBP Bromodomain in complex with Cpd8 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one)

Summary for 5W0I

DescriptorCREB-binding protein, 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, DIMETHYL SULFOXIDE, ... (5 entities in total)
Functional Keywordscrebbp, bromodomain, small molecule inhibitor, transferase-inhibitor complex, transferase/inhibitor
Biological sourceMus musculus (Mouse)
Cellular locationCytoplasm  P45481
Total number of polymer chains1
Total molecular weight18374.89
Authors
Murray, J.M. (deposition date: 2017-05-30, release date: 2018-03-07)
Primary citation
Romero, F.A.,Murray, J.,Lai, K.W.,Tsui, V.,Albrecht, B.K.,An, L.,Beresini, M.H.,de Leon Boenig, G.,Bronner, S.M.,Chan, E.W.,Chen, K.X.,Chen, Z.,Choo, E.F.,Clagg, K.,Clark, K.,Crawford, T.D.,Cyr, P.,de Almeida Nagata, D.,Gascoigne, K.E.,Grogan, J.L.,Hatzivassiliou, G.,Huang, W.,Hunsaker, T.L.,Kaufman, S.,Koenig, S.G.,Li, R.,Li, Y.,Liang, X.,Liao, J.,Liu, W.,Ly, J.,Maher, J.,Masui, C.,Merchant, M.,Ran, Y.,Taylor, A.M.,Wai, J.,Wang, F.,Wei, X.,Yu, D.,Zhu, B.Y.,Zhu, X.,Magnuson, S.
GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60:9162-9183, 2017
PubMed: 28892380 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.7b00796
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.43 Å)
?

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.1924001.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
167132
PDB entries from 2020-07-29