2026-06-08T18:00:30Zhttps://riuma.uma.es/rest/oai/requestoai:riuma.uma.es:10630/369202026-02-03T11:15:38Zcom_10630_2254col_10630_37953
Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers
Dolbois, Aymeric
Batiste, Laurent
Wiedmer, Lars
Dong, Jing
Brütsch, Manuela
Huang, Danzhi
Deerain, Nicholas M.
Spiliotopoulos, Dimitrios
Cheng-Sánchez, Iván
Laul, Eleen
Nevado, Cristina
Śledź, Paweł
Caflisch, Amedeo
Dinámica molecular
ATAD2 bromodomain
Conformational selection
Molecular dynamic
Protein X-ray crystallography
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.
2025-01-24T11:29:47Z
2025-01-24T11:29:47Z
2020-06-30
journal article
SMUR
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
https://hdl.handle.net/10630/36920
10.1021/acsmedchemlett.0c00080
eng
open access
application/pdf
ACS Publications