Fluorine 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:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 111, PDB code: 7qyw:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 111


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F1901 b:95.3 occ:1.00 F21 A:GIJ1901 0.0 95.3 1.0 C20 A:GIJ1901 1.4 89.5 1.0 F23 A:GIJ1901 2.2 95.6 1.0 F22 A:GIJ1901 2.2 82.5 1.0 C19 A:GIJ1901 2.4 86.9 1.0 O A:LEU1826 3.5 62.0 1.0 C18 A:GIJ1901 3.6 82.3 1.0 CB A:LEU1826 4.3 42.8 1.0 C A:LEU1826 4.5 46.6 1.0 N17 A:GIJ1901 4.5 82.8 1.0 CA A:LEU1826 4.7 39.6 1.0 CD2 A:LEU1826 4.9 54.8 1.0

Fluorine binding site 2 out of 3 in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 111


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 111 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1901 b:82.5 occ:1.00 F22 A:GIJ1901 0.0 82.5 1.0 C20 A:GIJ1901 1.4 89.5 1.0 F23 A:GIJ1901 2.2 95.6 1.0 F21 A:GIJ1901 2.2 95.3 1.0 C19 A:GIJ1901 2.4 86.9 1.0 C18 A:GIJ1901 2.6 82.3 1.0 N17 A:GIJ1901 3.2 82.8 1.0 CB A:LEU1826 4.0 42.8 1.0 CD1 A:LEU1826 4.2 53.2 1.0 C15 A:GIJ1901 4.3 90.1 1.0 CG A:LEU1826 4.5 55.4 1.0 O A:LEU1826 4.7 62.0 1.0 CD2 A:LEU1826 4.7 54.8 1.0 O16 A:GIJ1901 4.7 94.1 1.0

Fluorine binding site 3 out of 3 in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 111


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 111 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1901 b:95.6 occ:1.00 F23 A:GIJ1901 0.0 95.6 1.0 C20 A:GIJ1901 1.4 89.5 1.0 F21 A:GIJ1901 2.2 95.3 1.0 F22 A:GIJ1901 2.2 82.5 1.0 C19 A:GIJ1901 2.4 86.9 1.0 C18 A:GIJ1901 3.4 82.3 1.0 N17 A:GIJ1901 3.7 82.8 1.0 C15 A:GIJ1901 4.0 90.1 1.0 O16 A:GIJ1901 4.0 94.1 1.0 C13 A:GIJ1901 4.7 89.7 1.0 C14 A:GIJ1901 5.0 86.1 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