Fluorine in PDB 5or8: Crystal Structure of BAZ2A Bromodomain in Complex with 1,3-Dimethyl- Benzimidazolone Compound 1

The structure of Crystal Structure of BAZ2A Bromodomain in Complex with 1,3-Dimethyl- Benzimidazolone Compound 1, PDB code: 5or8 was solved by G.Lolli, A.Dalle Vedove, J.-R.Marchand, A.Caflisch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.20 / 2.40
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	95.136, 95.136, 32.653, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 24.3

The binding sites of Fluorine atom in the Crystal Structure of BAZ2A Bromodomain in Complex with 1,3-Dimethyl- Benzimidazolone Compound 1 (pdb code 5or8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of BAZ2A Bromodomain in Complex with 1,3-Dimethyl- Benzimidazolone Compound 1, PDB code: 5or8:

Fluorine binding site 1 out of 1 in the Crystal Structure of BAZ2A Bromodomain in Complex with 1,3-Dimethyl- Benzimidazolone Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of BAZ2A Bromodomain in Complex with 1,3-Dimethyl- Benzimidazolone Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1901 b:59.4 occ:1.00 F23 A:JR41901 0.0 59.4 1.0 C22 A:JR41901 1.4 51.3 1.0 C24 A:JR41901 2.4 50.1 1.0 C21 A:JR41901 2.4 49.3 1.0 C25 A:JR41901 3.7 50.5 1.0 C20 A:JR41901 3.7 47.8 1.0 C19 A:JR41901 4.1 50.1 1.0

J.R.Marchand, A.Dalle Vedove, G.Lolli, A.Caflisch. Discovery of Inhibitors of Four Bromodomains By Fragment-Anchored Ligand Docking. J Chem Inf Model V. 57 2584 2017.
ISSN: ESSN 1549-960X
PubMed: 28862840
DOI: 10.1021/ACS.JCIM.7B00336