Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746

Summary for 6GL8

DescriptorApoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (3 entities in total)
Functional Keywordsapoptosis-inhibitor complex, bcl-2, bh3-mimetics, apoptosis
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight20947.37
Primary citation
Casara, P.,Davidson, J.,Claperon, A.,Le Toumelin-Braizat, G.,Vogler, M.,Bruno, A.,Chanrion, M.,Lysiak-Auvity, G.,Le Diguarher, T.,Starck, J.B.,Chen, I.,Whitehead, N.,Graham, C.,Matassova, N.,Dokurno, P.,Pedder, C.,Wang, Y.,Qiu, S.,Girard, A.M.,Schneider, E.,Grave, F.,Studeny, A.,Guasconi, G.,Rocchetti, F.,Maiga, S.,Henlin, J.M.,Colland, F.,Kraus-Berthier, L.,Le Gouill, S.,Dyer, M.J.S.,Hubbard, R.,Wood, M.,Amiot, M.,Cohen, G.M.,Hickman, J.A.,Morris, E.,Murray, J.,Geneste, O.
S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth.
Oncotarget, 9:20075-20088, 2018
PubMed: 29732004 (PDB entries with the same primary citation)
DOI: 10.18632/oncotarget.24744
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.20050 3.3% 6.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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