Fluorine in PDB 8ibq: Bromodomain and Extra-Terminal Domain (Bet) BRD4

The structure of Bromodomain and Extra-Terminal Domain (Bet) BRD4, PDB code: 8ibq was solved by D.Cao, D.Zhiyan, B.Xiong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	17.48 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.198, 47.155, 78.152, 90, 90, 90
R / Rfree (%)	22.4 / 24.4

The binding sites of Fluorine atom in the Bromodomain and Extra-Terminal Domain (Bet) BRD4 (pdb code 8ibq). 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 Bromodomain and Extra-Terminal Domain (Bet) BRD4, PDB code: 8ibq:

Fluorine binding site 1 out of 1 in the Bromodomain and Extra-Terminal Domain (Bet) BRD4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Bromodomain and Extra-Terminal Domain (Bet) BRD4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:23.2 occ:1.00 F19 A:OWO201 0.0 23.2 1.0 C18 A:OWO201 1.4 24.0 1.0 H111 A:OWO201 2.3 26.0 1.0 C04 A:OWO201 2.3 25.0 1.0 C08 A:OWO201 2.5 21.1 1.0 N11 A:OWO201 2.7 21.7 1.0 C03 A:OWO201 2.7 24.7 1.0 C10 A:OWO201 2.9 19.3 1.0 C09 A:OWO201 2.9 18.9 1.0 O A:HOH327 3.1 27.4 1.0 H213 A:OWO201 3.1 31.8 1.0 C20 A:OWO201 3.2 27.0 1.0 CB A:ILE146 3.4 18.8 1.0 CG1 A:ILE146 3.5 21.7 1.0 C21 A:OWO201 3.5 26.5 1.0 H212 A:OWO201 3.5 31.8 1.0 C02 A:OWO201 3.6 25.6 1.0 C05 A:OWO201 3.6 24.4 1.0 CD1 A:ILE146 3.6 22.0 1.0 C07 A:OWO201 3.7 21.3 1.0 H012 A:OWO201 3.8 31.7 1.0 C12 A:OWO201 3.8 23.5 1.0 CG2 A:ILE146 4.0 20.2 1.0 C14 A:OWO201 4.1 19.5 1.0 C06 A:OWO201 4.1 25.0 1.0 N22 A:OWO201 4.1 26.6 1.0 C17 A:OWO201 4.1 19.3 1.0 C01 A:OWO201 4.2 26.4 1.0 N23 A:OWO201 4.3 27.4 1.0 H121 A:OWO201 4.3 28.2 1.0 H051 A:OWO201 4.4 29.2 1.0 N13 A:OWO201 4.5 22.4 1.0 H211 A:OWO201 4.5 31.8 1.0 H071 A:OWO201 4.6 25.5 1.0 CA A:ILE146 4.6 21.0 1.0 H171 A:OWO201 4.6 23.2 1.0 H011 A:OWO201 4.9 31.7 1.0 N15 A:OWO201 5.0 18.6 1.0 C16 A:OWO201 5.0 22.5 1.0

X.Chen, D.Cao, C.Liu, F.Meng, Z.Zhang, R.Xu, Y.Tong, Y.Xin, W.Zhang, W.Kang, Q.Bao, J.Shen, B.Xiong, Q.You, Z.Jiang. Discovery of 1 H -Imidazo[4,5- B ]Pyridine Derivatives As Potent and Selective Bet Inhibitors For the Management of Neuropathic Pain. J.Med.Chem. V. 66 8725 2023.
ISSN: ISSN 0022-2623
PubMed: 37382379
DOI: 10.1021/ACS.JMEDCHEM.3C00372