Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers

Posted by
Aymeric Dolbois
on 12 09 2019

We analyze small molecule ligand binding to ATAD2 bromodomain by molecular dynamics and protein crystallography. We observe a previously unexplored conformation of the binding pocket upon rearrangement of the gatekeeper residue Ile1074. Minor differences in the ligands result in binding with different plasticity of the ZA loop.

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