RT Journal Article
T1 Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers
A1 Dolbois, Aymeric
A1 Batiste, Laurent
A1 Wiedmer, Lars
A1 Dong, Jing
A1 Brütsch, Manuela
A1 Huang, Danzhi
A1 Deerain, Nicholas M.
A1 Spiliotopoulos, Dimitrios
A1 Cheng-Sánchez, Iván
A1 Laul, Eleen
A1 Nevado, Cristina
A1 Śledź, Paweł
A1 Caflisch, Amedeo
K1 Dinámica molecular
AB Small molecule ligand binding to the ATAD2 bromodomain is investigated here through the synergistic combination of molecular dynamics and protein crystallography. A previously unexplored conformation of the binding pocket upon rearrangement of the gatekeeper residue Ile1074 has been found. Further, our investigations reveal how minor structural differences in the ligands result in binding with different plasticity of the ZA loop for this difficult-to-drug bromodomain.
PB ACS Publications
YR 2020
FD 2020-06-30
LK https://hdl.handle.net/10630/36920
UL https://hdl.handle.net/10630/36920
LA eng
NO Aymeric Dolbois, Laurent Batiste, Lars Wiedmer, Jing Dong, Manuela Brütsch, Danzhi Huang, Nicholas M. Deerain, Dimitrios Spiliotopoulos, Iván Cheng-Sánchez, Eleen Laul, Cristina Nevado, Paweł Śledź, and Amedeo Caflisch. Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. ACS Medicinal Chemistry Letters 2020 11 (8), 1573-1580 DOI: 10.1021/acsmedchemlett.0c00080
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 25 ene 2026