Magnesium in PDB 7qyw: BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 111

The structure of BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 111, PDB code: 7qyw was solved by A.Dalle Vedove, G.Cazzanelli, A.Caflisch, G.Lolli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.28 / 2.10
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	94.557, 94.557, 33.174, 90, 90, 120
R / Rfree (%)	18.1 / 21

The structure of BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 111 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Magnesium atom in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 111 (pdb code 7qyw). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 111, PDB code: 7qyw:

Magnesium binding site 1 out of 1 in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 111


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 111 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1902 b:80.6 occ:1.00 O A:HOH2032 2.3 71.7 1.0 OD2 A:ASP1867 4.1 61.3 1.0 OD1 A:ASP1867 4.1 53.8 1.0 O A:HOH2026 4.2 55.6 1.0 CG A:ASP1867 4.6 60.4 1.0 O A:HOH2012 4.7 48.9 1.0 CD1 A:LEU1863 4.7 54.0 1.0

A.Dalle Vedove, G.Cazzanelli, L.Batiste, J.R.Marchand, D.Spiliotopoulos, J.Corsi, V.G.D'agostino, A.Caflisch, G.Lolli. Identification of A BAZ2A-Bromodomain Hit Compound By Fragment Growing. Acs Med.Chem.Lett. V. 13 1434 2022.
ISSN: ISSN 1948-5875
PubMed: 36105334
DOI: 10.1021/ACSMEDCHEMLETT.2C00173