Fluorine in PDB 7mce: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with 2-{(7P)-7-(1,4-Dimethyl-1H-1,2,3-Triazol-5-Yl)-8-Fluoro-5-[(S)- (Oxan-4-Yl)(Phenyl)Methyl]-5H-Pyrido[3,2-B]Indol-3-Yl}Propan-2-Ol

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with 2-{(7P)-7-(1,4-Dimethyl-1H-1,2,3-Triazol-5-Yl)-8-Fluoro-5-[(S)- (Oxan-4-Yl)(Phenyl)Methyl]-5H-Pyrido[3,2-B]Indol-3-Yl}Propan-2-Ol, PDB code: 7mce was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.31 / 1.76
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	42.5, 42.5, 124.9, 90, 90, 120
R / Rfree (%)	24.3 / 28.8

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with 2-{(7P)-7-(1,4-Dimethyl-1H-1,2,3-Triazol-5-Yl)-8-Fluoro-5-[(S)- (Oxan-4-Yl)(Phenyl)Methyl]-5H-Pyrido[3,2-B]Indol-3-Yl}Propan-2-Ol (pdb code 7mce). 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 Crystal Structure of the First Bromodomain of Human BRD4 in Complex with 2-{(7P)-7-(1,4-Dimethyl-1H-1,2,3-Triazol-5-Yl)-8-Fluoro-5-[(S)- (Oxan-4-Yl)(Phenyl)Methyl]-5H-Pyrido[3,2-B]Indol-3-Yl}Propan-2-Ol, PDB code: 7mce:

Fluorine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with 2-{(7P)-7-(1,4-Dimethyl-1H-1,2,3-Triazol-5-Yl)-8-Fluoro-5-[(S)- (Oxan-4-Yl)(Phenyl)Methyl]-5H-Pyrido[3,2-B]Indol-3-Yl}Propan-2-Ol


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 First Bromodomain of Human BRD4 in Complex with 2-{(7P)-7-(1,4-Dimethyl-1H-1,2,3-Triazol-5-Yl)-8-Fluoro-5-[(S)- (Oxan-4-Yl)(Phenyl)Methyl]-5H-Pyrido[3,2-B]Indol-3-Yl}Propan-2-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:39.7 occ:1.00 F23 A:YWY301 0.0 39.7 1.0 C11 A:YWY301 1.4 32.6 1.0 C12 A:YWY301 2.3 29.3 1.0 C10 A:YWY301 2.4 29.0 1.0 H42 A:YWY301 2.6 29.4 0.0 H52 A:YWY301 2.6 27.2 0.0 C13 A:YWY301 2.8 28.0 1.0 O A:HOH404 3.0 37.5 1.0 H50 A:YWY301 3.0 27.2 0.0 C22 A:YWY301 3.0 27.2 1.0 C20 A:YWY301 3.1 28.3 1.0 O A:PRO82 3.2 30.9 1.0 CG2 A:VAL87 3.4 34.9 1.0 C8 A:YWY301 3.6 27.1 1.0 C9 A:YWY301 3.6 25.9 1.0 CA A:VAL87 3.9 33.1 1.0 CB A:VAL87 3.9 35.2 1.0 CG1 A:VAL87 4.0 34.8 1.0 N17 A:YWY301 4.0 27.3 1.0 O A:HOH409 4.0 34.3 1.0 C7 A:YWY301 4.1 25.2 1.0 H51 A:YWY301 4.1 27.2 0.0 C A:PRO82 4.2 32.3 1.0 CB A:PRO82 4.2 30.8 1.0 O A:HOH424 4.3 42.9 1.0 N19 A:YWY301 4.3 27.5 1.0 H49 A:YWY301 4.4 31.6 0.0 CA A:PRO82 4.5 28.6 1.0 H41 A:YWY301 4.5 25.9 0.0 CD1 A:LEU92 4.6 56.1 1.0 N A:VAL87 4.7 31.7 1.0 N18 A:YWY301 4.7 27.6 1.0 C21 A:YWY301 4.8 31.6 1.0 C5 A:YWY301 4.9 27.4 1.0

M.Hill, C.Quesnelle, J.Tokarski, H.Fang, C.Fanslau, Z.Haarhoff, M.Kramer, S.Madari, A.Wiebesiek, J.Morrison, J.Simmermacher-Mayer, M.Sinz, R.Westhouse, C.Xie, J.Zhao, L.Huang, S.Sheriff, C.Yan, F.Marsilio, G.Everlof, T.Zvyaga, F.Lee, A.Gavai, A.Degnan. Development of Bet Inhibitors As Potential Treatments For Cancer: A New Carboline Chemotype Bioorg.Med.Chem.Lett. 2021.
ISSN: ESSN 1464-3405
DOI: 10.1016/J.BMCL.2021.128376