Fluorine in PDB 6e6j: BRD2_BROMODOMAIN2 Complex with Inhibitor 744

The structure of BRD2_BROMODOMAIN2 Complex with Inhibitor 744, PDB code: 6e6j was solved by K.L.Longenecker, C.H.Park, L.Bigelow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.48 / 2.44
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	107.776, 107.776, 89.751, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 23.8

The binding sites of Fluorine atom in the BRD2_BROMODOMAIN2 Complex with Inhibitor 744 (pdb code 6e6j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the BRD2_BROMODOMAIN2 Complex with Inhibitor 744, PDB code: 6e6j:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the BRD2_BROMODOMAIN2 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_BROMODOMAIN2 Complex with Inhibitor 744 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:60.9 occ:1.00 F A:HWV501 0.0 60.9 1.0 C21 A:HWV501 1.4 58.4 1.0 C22 A:HWV501 2.3 57.0 1.0 C20 A:HWV501 2.3 57.5 1.0 F B:HWV501 3.5 44.9 1.0 CE B:MET438 3.5 46.5 1.0 C23 A:HWV501 3.6 54.8 1.0 C18 A:HWV501 3.6 55.8 1.0 O A:HOH669 3.8 61.2 1.0 OD2 B:ASP434 3.9 64.4 1.0 C20 B:HWV501 4.0 42.2 1.0 C17 A:HWV501 4.1 54.0 1.0 C21 B:HWV501 4.2 42.5 1.0 OD2 A:ASP434 4.5 83.3 1.0 CZ2 B:TRP370 4.6 36.5 1.0 C19 A:HWV501 4.9 53.5 1.0 C24 A:HWV501 4.9 52.7 1.0 CG B:ASP434 4.9 59.8 1.0

Fluorine binding site 2 out of 6 in the BRD2_BROMODOMAIN2 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_BROMODOMAIN2 Complex with Inhibitor 744 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:44.9 occ:1.00 F B:HWV501 0.0 44.9 1.0 C21 B:HWV501 1.4 42.5 1.0 C20 B:HWV501 2.3 42.2 1.0 C22 B:HWV501 2.3 41.6 1.0 F A:HWV501 3.5 60.9 1.0 C18 B:HWV501 3.6 42.8 1.0 C23 B:HWV501 3.6 38.4 1.0 OD2 B:ASP434 3.7 64.4 1.0 C20 A:HWV501 3.9 57.5 1.0 C17 B:HWV501 4.1 40.3 1.0 CB B:ASP434 4.1 46.9 1.0 C21 A:HWV501 4.1 58.4 1.0 CE A:MET438 4.2 45.1 1.0 CG B:ASP434 4.3 59.8 1.0 CZ2 A:TRP370 4.3 41.8 1.0 O A:HOH621 4.3 50.7 1.0 OD2 A:ASP434 4.5 83.3 1.0 CE1 B:HIS433 4.8 48.6 1.0 C19 B:HWV501 4.9 40.5 1.0 C24 B:HWV501 4.9 35.8 1.0

Fluorine binding site 3 out of 6 in the BRD2_BROMODOMAIN2 Complex with Inhibitor 744


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of BRD2_BROMODOMAIN2 Complex with Inhibitor 744 within 5.0Å range: probe atom residue distance (Å) B Occ C:F501 b:47.1 occ:1.00 F C:HWV501 0.0 47.1 1.0 C21 C:HWV501 1.4 43.7 1.0 C22 C:HWV501 2.3 43.4 1.0 C20 C:HWV501 2.3 42.4 1.0 F D:HWV501 3.5 64.2 1.0 C18 C:HWV501 3.6 44.4 1.0 C23 C:HWV501 3.6 42.1 1.0 OD2 C:ASP434 3.8 71.9 1.0 C17 C:HWV501 4.1 44.0 1.0 C20 D:HWV501 4.1 61.3 1.0 CB C:ASP434 4.1 47.9 1.0 CE D:MET438 4.1 47.0 1.0 CG C:ASP434 4.2 66.1 1.0 C21 D:HWV501 4.3 62.7 1.0 CZ2 D:TRP370 4.3 38.0 1.0 OD2 D:ASP434 4.4 74.3 1.0 CE1 C:HIS433 4.6 47.2 1.0 C24 C:HWV501 4.9 39.6 1.0 C19 C:HWV501 4.9 43.0 1.0

Fluorine binding site 4 out of 6 in the BRD2_BROMODOMAIN2 Complex with Inhibitor 744


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of BRD2_BROMODOMAIN2 Complex with Inhibitor 744 within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:64.2 occ:1.00 F D:HWV501 0.0 64.2 1.0 C21 D:HWV501 1.4 62.7 1.0 C20 D:HWV501 2.3 61.3 1.0 C22 D:HWV501 2.3 62.4 1.0 F C:HWV501 3.5 47.1 1.0 CE C:MET438 3.5 45.3 1.0 C18 D:HWV501 3.6 58.9 1.0 C23 D:HWV501 3.6 61.0 1.0 C20 C:HWV501 3.7 42.4 1.0 OD2 C:ASP434 3.8 71.9 1.0 C21 C:HWV501 4.0 43.7 1.0 C17 D:HWV501 4.1 59.6 1.0 O D:HOH664 4.2 52.8 1.0 CZ2 C:TRP370 4.4 40.0 1.0 OD2 D:ASP434 4.4 74.3 1.0 CG C:ASP434 4.8 66.1 1.0 C19 D:HWV501 4.9 55.3 1.0 C24 D:HWV501 4.9 58.9 1.0 C18 C:HWV501 4.9 44.4 1.0 SD C:MET438 5.0 47.7 1.0 CB C:ASP434 5.0 47.9 1.0

Fluorine binding site 5 out of 6 in the BRD2_BROMODOMAIN2 Complex with Inhibitor 744


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of BRD2_BROMODOMAIN2 Complex with Inhibitor 744 within 5.0Å range: probe atom residue distance (Å) B Occ E:F501 b:0.6 occ:1.00 F E:HWV501 0.0 0.6 1.0 C21 E:HWV501 1.4 0.7 1.0 C20 E:HWV501 2.3 0.4 1.0 C22 E:HWV501 2.3 0.0 1.0 O E:HOH607 3.1 75.5 1.0 F F:HWV501 3.6 89.3 1.0 C18 E:HWV501 3.6 0.3 1.0 C23 E:HWV501 3.6 0.7 1.0 C20 F:HWV501 3.6 87.7 1.0 CE F:MET438 3.8 99.0 1.0 OD2 E:ASP434 4.0 1.0 1.0 C21 F:HWV501 4.0 88.4 1.0 OD2 F:ASP434 4.0 0.9 1.0 C17 E:HWV501 4.1 0.7 1.0 CG E:ASP434 4.3 0.1 1.0 CB E:ASP434 4.4 95.9 1.0 CZ2 F:TRP370 4.4 94.5 1.0 C18 F:HWV501 4.7 86.0 1.0 C19 E:HWV501 4.9 0.3 1.0 C24 E:HWV501 4.9 0.1 1.0

Fluorine binding site 6 out of 6 in the BRD2_BROMODOMAIN2 Complex with Inhibitor 744


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of BRD2_BROMODOMAIN2 Complex with Inhibitor 744 within 5.0Å range: probe atom residue distance (Å) B Occ F:F501 b:89.3 occ:1.00 F F:HWV501 0.0 89.3 1.0 C21 F:HWV501 1.4 88.4 1.0 C20 F:HWV501 2.3 87.7 1.0 C22 F:HWV501 2.3 87.9 1.0 F E:HWV501 3.6 0.6 1.0 C18 F:HWV501 3.6 86.0 1.0 C23 F:HWV501 3.6 85.9 1.0 OD2 E:ASP434 3.6 1.0 1.0 CE E:MET438 3.9 95.2 1.0 C20 E:HWV501 4.0 0.4 1.0 C17 F:HWV501 4.1 83.7 1.0 OD2 F:ASP434 4.2 0.9 1.0 C21 E:HWV501 4.3 0.7 1.0 CB F:ASP434 4.6 98.2 1.0 CG E:ASP434 4.7 0.1 1.0 CG F:ASP434 4.7 0.5 1.0 C19 F:HWV501 4.9 85.1 1.0 C24 F:HWV501 4.9 85.1 1.0 CZ2 E:TRP370 4.9 81.8 1.0 CE1 F:HIS433 4.9 99.1 1.0

K.L.Longenecker, C.H.Park, L.Bigelow. Selective Inhibition of the Second Bromodomain of Bet Family Maintains Anti-Tumor Efficacy and Improves Tolerability To Be Published.