Fluorine in PDB 7l72: Crystal Structure of the Second Bromodomain (BD2) of Human BRD3 Bound to RO3280

The structure of Crystal Structure of the Second Bromodomain (BD2) of Human BRD3 Bound to RO3280, PDB code: 7l72 was solved by M.R.Karim, M.Bikowitz, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.63 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	55.58, 63.27, 40.04, 90, 109.99, 90
R / Rfree (%)	15.2 / 18.2

The binding sites of Fluorine atom in the Crystal Structure of the Second Bromodomain (BD2) of Human BRD3 Bound to RO3280 (pdb code 7l72). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Second Bromodomain (BD2) of Human BRD3 Bound to RO3280, PDB code: 7l72:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Second Bromodomain (BD2) of Human BRD3 Bound to RO3280


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 the Second Bromodomain (BD2) of Human BRD3 Bound to RO3280 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:8.2 occ:1.00 F19 A:79C501 0.0 8.2 1.0 C18 A:79C501 1.3 8.7 1.0 F20 A:79C501 2.2 8.0 1.0 C16 A:79C501 2.2 8.1 1.0 C21 A:79C501 2.3 7.1 1.0 O17 A:79C501 2.6 8.2 1.0 CD2 A:TYR390 3.2 4.1 1.0 OD1 A:ASN391 3.5 8.5 1.0 CE2 A:TYR390 3.5 7.2 1.0 N14 A:79C501 3.5 7.3 1.0 CE1 A:TYR348 3.6 6.4 1.0 ND2 A:ASN391 3.6 8.3 1.0 N22 A:79C501 3.6 8.1 1.0 CD1 A:LEU345 3.8 11.9 1.0 CD1 A:TYR348 3.8 7.3 1.0 CG A:ASN391 3.9 8.3 1.0 C13 A:79C501 4.1 8.3 1.0 CG A:TYR390 4.2 8.5 1.0 C28 A:79C501 4.2 9.7 1.0 O A:HOH638 4.3 6.7 1.0 CZ A:TYR390 4.6 7.8 1.0 CZ A:TYR348 4.6 7.1 1.0 CG2 A:VAL338 4.7 7.4 1.0 CB A:TYR390 4.7 7.5 1.0 CG1 A:VAL338 4.7 8.9 1.0 C15 A:79C501 4.7 8.6 1.0 C23 A:79C501 4.7 7.9 1.0 C27 A:79C501 5.0 8.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Second Bromodomain (BD2) of Human BRD3 Bound to RO3280


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Second Bromodomain (BD2) of Human BRD3 Bound to RO3280 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:8.0 occ:1.00 F20 A:79C501 0.0 8.0 1.0 C18 A:79C501 1.4 8.7 1.0 F19 A:79C501 2.2 8.2 1.0 C16 A:79C501 2.3 8.1 1.0 C21 A:79C501 2.4 7.1 1.0 C13 A:79C501 2.7 8.3 1.0 N14 A:79C501 2.8 7.3 1.0 C28 A:79C501 2.9 9.7 1.0 N22 A:79C501 3.0 8.1 1.0 CG1 A:VAL338 3.3 8.9 1.0 O17 A:79C501 3.3 8.2 1.0 CD1 A:LEU345 3.3 11.9 1.0 CG2 A:VAL338 3.5 7.4 1.0 C12 A:79C501 3.6 9.1 1.0 CD1 A:LEU343 3.8 13.4 1.0 N29 A:79C501 3.9 9.3 1.0 CB A:VAL338 4.0 6.8 1.0 C15 A:79C501 4.2 8.6 1.0 C23 A:79C501 4.2 7.9 1.0 CE1 A:TYR348 4.3 6.4 1.0 N11 A:79C501 4.4 8.2 1.0 C24 A:79C501 4.4 9.3 1.0 C10 A:79C501 4.5 8.0 1.0 CD1 A:TYR348 4.6 7.3 1.0 CG A:LEU345 4.8 12.8 1.0 CA A:VAL338 4.9 6.3 1.0

R.M.Karim, M.J.Bikowitz, A.Chan, J.Y.Zhu, D.Grassie, A.Becker, N.Berndt, S.Gunawan, N.J.Lawrence, E.Schonbrunn. Differential Bet Bromodomain Inhibition By Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34710325
DOI: 10.1021/ACS.JMEDCHEM.1C01096