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6HIB

The ATAD2 bromodomain in complex with compound 14

Summary for 6HIB
Entry DOI10.2210/pdb6hib/pdb
DescriptorATPase family AAA domain-containing protein 2, 1-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide, SULFATE ION, ... (4 entities in total)
Functional Keywordsbromodomain, atad2, inhibitor, complex, cytosolic protein
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total formula weight15880.97
Authors
Sledz, P.,Caflisch, A. (deposition date: 2018-08-29, release date: 2019-02-20, Last modification date: 2024-01-17)
Primary citationDolbois, A.,Batiste, L.,Wiedmer, L.,Dong, J.,Brutsch, M.,Huang, D.,Deerain, N.M.,Spiliotopoulos, D.,Cheng-Sanchez, I.,Laul, E.,Nevado, C.,Sledz, P.,Caflisch, A.
Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11:1573-1580, 2020
Cited by
PubMed 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.
PubMed: 32832026
DOI: 10.1021/acsmedchemlett.0c00080
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.029 Å)
Structure validation

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