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Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.

Dolbois A, Batiste L, Wiedmer L, Dong J, Brütsch M, Huang D, Deerain NM, Spiliotopoulos D, Cheng-Sánchez I, Laul E, Nevado C, Śledź P, Caflisch A
ACS Med Chem Lett 11 1573-1580 (2020)
Related entries: 5f36, 6epj, 6epu, 6epv, 6epx, 6hi3, 6hi4, 6hi5, 6hi6, 6hi7, 6hi8, 6hia, 6hib, 6hic, 6hid, 6hie

Cited: 3 times
EuropePMC logo PMID: 32832026

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.

Reviews citing this publication (1)

  1. ATPase family AAA domain-containing protein 2 (ATAD2): From an epigenetic modulator to cancer therapeutic target. Fu J, Zhang J, Chen X, Liu Z, Yang X, He Z, Hao Y, Liu B, Yao D. Theranostics 13 787-809 (2023)

Articles citing this publication (2)

  1. Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities. Barros EP, Ries B, Champion C, Rieder SR, Riniker S. J Chem Inf Model 63 1794-1805 (2023)
  2. Identification of a BAZ2A Bromodomain Hit Compound by Fragment Joining. Dalle Vedove A, Cazzanelli G, Corsi J, Sedykh M, D'Agostino VG, Caflisch A, Lolli G. ACS Bio Med Chem Au 1 5-10 (2021)


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