6HIB
The ATAD2 bromodomain in complex with compound 14
Summary for 6HIB
Entry DOI | 10.2210/pdb6hib/pdb |
Descriptor | ATPase 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 Keywords | bromodomain, atad2, inhibitor, complex, cytosolic protein |
Biological source | Homo sapiens (Human) |
Total number of polymer chains | 1 |
Total formula weight | 15880.97 |
Authors | Sledz, P.,Caflisch, A. (deposition date: 2018-08-29, release date: 2019-02-20, Last modification date: 2024-01-17) |
Primary citation | Dolbois, 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: 32832026DOI: 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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