Fluorine in PDB 8wyg: Crystal Structure of the Second Bromodomain of Human BRD2 in Complex with the Inhibitor 22

The structure of Crystal Structure of the Second Bromodomain of Human BRD2 in Complex with the Inhibitor 22, PDB code: 8wyg was solved by H.Xu, X.Zhao, H.Shen, Y.Xu, X.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.85 / 3.13
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.782, 95.497, 109.08, 90, 90, 90
R / Rfree (%)	19.5 / 25.7

The binding sites of Fluorine atom in the Crystal Structure of the Second Bromodomain of Human BRD2 in Complex with the Inhibitor 22 (pdb code 8wyg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of the Second Bromodomain of Human BRD2 in Complex with the Inhibitor 22, PDB code: 8wyg:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of the Second Bromodomain of Human BRD2 in Complex with the Inhibitor 22


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 of Human BRD2 in Complex with the Inhibitor 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:46.0 occ:1.00 FAT A:XHN501 0.0 46.0 1.0 CAO A:XHN501 1.3 43.7 1.0 CAP A:XHN501 2.3 43.4 1.0 CAN A:XHN501 2.3 41.6 1.0 CE C:MET438 3.3 45.5 1.0 FAT C:XHN501 3.5 48.7 1.0 CAN C:XHN501 3.5 49.1 1.0 CAQ A:XHN501 3.6 40.7 1.0 CAM A:XHN501 3.6 39.4 1.0 CAO C:XHN501 4.0 47.9 1.0 CAL A:XHN501 4.0 38.8 1.0 CZ2 C:TRP370 4.5 35.0 1.0 SD C:MET438 4.5 44.9 1.0 CB C:ASP434 4.5 49.5 1.0 OD2 A:ASP434 4.5 44.5 1.0 CE1 A:HIS433 4.6 43.7 1.0 CAM C:XHN501 4.6 46.0 1.0 CB A:ASP434 4.7 50.5 1.0 CAS A:XHN501 4.7 41.1 1.0 CAR A:XHN501 4.7 37.0 1.0 CAR C:XHN501 4.8 46.1 1.0 NE2 A:HIS433 4.9 45.5 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of the Second Bromodomain of Human BRD2 in Complex with the Inhibitor 22


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 of Human BRD2 in Complex with the Inhibitor 22 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:53.1 occ:1.00 FAT B:XHN501 0.0 53.1 1.0 CAO B:XHN501 1.6 45.9 1.0 CAN B:XHN501 2.5 44.1 1.0 CAP B:XHN501 2.6 43.0 1.0 OD2 B:ASP434 3.8 68.0 1.0 CAM B:XHN501 3.8 42.1 1.0 CAQ B:XHN501 3.9 40.7 1.0 CAL B:XHN501 4.4 40.5 1.0 CG B:ASP434 4.5 58.1 1.0 CB B:ASP434 4.6 57.4 1.0 CAR B:XHN501 5.0 42.3 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the Second Bromodomain of Human BRD2 in Complex with the Inhibitor 22


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Second Bromodomain of Human BRD2 in Complex with the Inhibitor 22 within 5.0Å range: probe atom residue distance (Å) B Occ C:F501 b:48.7 occ:1.00 FAT C:XHN501 0.0 48.7 1.0 CAO C:XHN501 1.6 47.9 1.0 CAN C:XHN501 2.6 49.1 1.0 CAP C:XHN501 2.6 47.4 1.0 CAN A:XHN501 3.2 41.6 1.0 O C:HOH601 3.4 19.5 1.0 CE A:MET438 3.4 52.5 1.0 OD2 C:ASP434 3.5 59.6 1.0 FAT A:XHN501 3.5 46.0 1.0 OD2 A:ASP434 3.7 44.5 1.0 CAO A:XHN501 3.8 43.7 1.0 CAM C:XHN501 3.9 46.0 1.0 CAQ C:XHN501 3.9 47.7 1.0 CB A:ASP434 4.1 50.5 1.0 CG C:ASP434 4.1 53.0 1.0 CB C:ASP434 4.2 49.5 1.0 CAM A:XHN501 4.3 39.4 1.0 CG A:ASP434 4.4 49.0 1.0 CAL C:XHN501 4.4 43.2 1.0 CAR A:XHN501 4.5 37.0 1.0 CZ2 A:TRP370 4.8 40.8 1.0 SD A:MET438 4.9 50.9 1.0 CE1 C:HIS433 4.9 46.2 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of the Second Bromodomain of Human BRD2 in Complex with the Inhibitor 22


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Second Bromodomain of Human BRD2 in Complex with the Inhibitor 22 within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:53.8 occ:1.00 FAT D:XHN501 0.0 53.8 1.0 CAO D:XHN501 1.5 45.8 1.0 CAN D:XHN501 2.5 44.2 1.0 CAP D:XHN501 2.5 41.4 1.0 OD2 D:ASP434 3.7 55.5 1.0 CAM D:XHN501 3.8 42.2 1.0 CAQ D:XHN501 3.8 40.4 1.0 CAL D:XHN501 4.3 40.6 1.0 CB D:ASP434 4.5 57.2 1.0 CG D:ASP434 4.5 56.8 1.0 CAR D:XHN501 4.9 40.7 1.0 CAS D:XHN501 5.0 42.5 1.0

W.Jiang, Q.Hou, H.Xu, K.Yang, X.Wang, K.Zhang, Y.Zeng, W.Li, B.Wang, G.Luo, X.Zhao, H.Shen, Y.Xu, X.Wu. Discovery of Novel Phenoxyaryl Pyridones As Bromodomain and Extra-Terminal Domain (Bet) Inhibitors with High Selectivity For the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 38175809
DOI: 10.1021/ACS.JMEDCHEM.3C02104