Fluorine in PDB 8dyr: BRD4-D1 in Complex with Bet Inhibitor

The structure of BRD4-D1 in Complex with Bet Inhibitor, PDB code: 8dyr was solved by M.A.Gorman, C.G.D.Fitzgerald, J.M.White, M.W.Parker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.61 / 1.47
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.23, 47.807, 60.937, 90, 90, 90
R / Rfree (%)	18.3 / 19.7

The binding sites of Fluorine atom in the BRD4-D1 in Complex with Bet Inhibitor (pdb code 8dyr). 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 BRD4-D1 in Complex with Bet Inhibitor, PDB code: 8dyr:

Fluorine binding site 1 out of 1 in the BRD4-D1 in Complex with Bet Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BRD4-D1 in Complex with Bet Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:64.8 occ:0.99 F12 B:U59201 0.0 64.8 1.0 C11 B:U59201 1.4 55.5 1.0 H112 B:U59201 1.9 66.6 1.0 H111 B:U59201 1.9 66.6 1.0 C10 B:U59201 2.4 41.3 1.0 N13 B:U59201 2.7 23.8 1.0 H102 B:U59201 2.7 49.5 1.0 N09 B:U59201 2.7 25.4 1.0 O B:LEU51 2.8 29.1 1.0 H101 B:U59201 3.2 49.5 1.0 C08 B:U59201 3.8 23.3 1.0 N14 B:U59201 3.8 23.4 1.0 C B:LEU51 3.9 22.7 1.0 HB3 B:LEU51 4.0 23.3 1.0 HA B:LEU51 4.1 25.7 1.0 HB3 B:ASN52 4.1 36.6 1.0 HD23 B:LEU53 4.3 42.3 1.0 HD21 B:LEU53 4.3 42.3 1.0 C07 B:U59201 4.3 18.3 1.0 H081 B:U59201 4.4 28.0 1.0 CA B:LEU51 4.5 21.4 1.0 HD22 B:LEU51 4.7 30.0 1.0 CB B:LEU51 4.7 19.4 1.0 CD2 B:LEU53 4.8 35.3 1.0 O B:ASN52 4.9 33.2 1.0 HG B:LEU53 4.9 30.3 1.0 CB B:ASN52 4.9 30.5 1.0 N B:ASN52 5.0 22.3 1.0

C.G.F.Dickmann, A.F.Mcdonald, N.Huynh, A.Rigopoulos, Z.Liu, N.Guo, L.D.Osellame, M.A.Gorman, M.W.Parker, H.K.Gan, A.M.Scott, U.Ackermann, I.J.G.Burvenich, J.M.White. Bromodomain and Extraterminal Protein-Targeted Probe Enables Tumour Visualisation in Vivo Using Positron Emission Tomography. Chem.Commun.(Camb.) V. 59 3126 2023.
ISSN: ESSN 1364-548X
PubMed: 36809538
DOI: 10.1039/D2CC04813B