Fluorine in PDB 6ony: BRD2_BROMODOMAIN1 Complex with Inhibitor 744

The structure of BRD2_BROMODOMAIN1 Complex with Inhibitor 744, PDB code: 6ony was solved by K.L.Longenecker, L.Bigelow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.49 / 1.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.662, 56.071, 106.981, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 23.3

The binding sites of Fluorine atom in the BRD2_BROMODOMAIN1 Complex with Inhibitor 744 (pdb code 6ony). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the BRD2_BROMODOMAIN1 Complex with Inhibitor 744, PDB code: 6ony:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the BRD2_BROMODOMAIN1 Complex with Inhibitor 744


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BRD2_BROMODOMAIN1 Complex with Inhibitor 744 within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:48.2 occ:1.00 F A:HWV202 0.0 48.2 1.0 C21 A:HWV202 1.4 43.5 1.0 C20 A:HWV202 2.3 39.4 1.0 C22 A:HWV202 2.3 41.7 1.0 C18 A:HWV202 3.6 39.9 1.0 C23 A:HWV202 3.6 42.7 1.0 O A:HOH302 3.6 71.9 1.0 C17 A:HWV202 4.1 42.4 1.0 C19 A:HWV202 4.8 38.9 1.0 C24 A:HWV202 4.9 39.0 1.0

Fluorine binding site 2 out of 2 in the BRD2_BROMODOMAIN1 Complex with Inhibitor 744


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of BRD2_BROMODOMAIN1 Complex with Inhibitor 744 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:55.1 occ:1.00 F B:HWV201 0.0 55.1 1.0 C21 B:HWV201 1.4 52.2 1.0 C20 B:HWV201 2.3 48.7 1.0 C22 B:HWV201 2.3 49.7 1.0 C18 B:HWV201 3.6 47.9 1.0 C23 B:HWV201 3.6 47.9 1.0 C17 B:HWV201 4.1 47.8 1.0 C19 B:HWV201 4.9 47.0 1.0 C24 B:HWV201 4.9 45.0 1.0

E.Faivre, K.F.Mcdaniel, D.H.Albert, S.H.Rosenberg, W.M.Kati, Y.Shen. Selective Inhibition of the Second Bromodomain of Bet Family Maintains Anti-Tumor Efficacy and Improves Tolerability To Be Published.