Publication: Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers
Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers
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Dolbois, A., Batiste, L., Wiedmer, L., Dong, J., Brütsch, M., Huang, D., Deerain, N. M., Spiliotopoulos, D., Cheng-Sánchez, I., Laul, E., Nevado, C., Śledź, P., & Caflisch, A. (2020). Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. ACS Medicinal Chemistry Letters, 11(8), 1573–1580. https://doi.org/10.1021/acsmedchemlett.0c00080
Abstract
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Abstract
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.
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- 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
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Dolbois, A., Batiste, L., Wiedmer, L., Dong, J., Brütsch, M., Huang, D., Deerain, N. M., Spiliotopoulos, D., Cheng-Sánchez, I., Laul, E., Nevado, C., Śledź, P., & Caflisch, A. (2020). Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. ACS Medicinal Chemistry Letters, 11(8), 1573–1580. https://doi.org/10.1021/acsmedchemlett.0c00080
