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

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on 2019-09-12

Marvin Marvin Sketch Publication

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

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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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.

Visit the publication

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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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