Fluorine in PDB 5ku3: BRD4 Bromodomain in Complex with CPD59 ((S)-1-(3-((2-Fluoro-4-(1- Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-1-(Tetrahydrofuran-3-Yl)-6,7- Dihydro-1H-Pyrazolo[4,3-C]Pyridin-5(4H)-Yl)Ethanone)

The structure of BRD4 Bromodomain in Complex with CPD59 ((S)-1-(3-((2-Fluoro-4-(1- Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-1-(Tetrahydrofuran-3-Yl)-6,7- Dihydro-1H-Pyrazolo[4,3-C]Pyridin-5(4H)-Yl)Ethanone), PDB code: 5ku3 was solved by J.M.Murray, W.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.14
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	46.037, 53.115, 106.745, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 18.2

The binding sites of Fluorine atom in the BRD4 Bromodomain in Complex with CPD59 ((S)-1-(3-((2-Fluoro-4-(1- Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-1-(Tetrahydrofuran-3-Yl)-6,7- Dihydro-1H-Pyrazolo[4,3-C]Pyridin-5(4H)-Yl)Ethanone) (pdb code 5ku3). 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 Bromodomain in Complex with CPD59 ((S)-1-(3-((2-Fluoro-4-(1- Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-1-(Tetrahydrofuran-3-Yl)-6,7- Dihydro-1H-Pyrazolo[4,3-C]Pyridin-5(4H)-Yl)Ethanone), PDB code: 5ku3:

Fluorine binding site 1 out of 1 in the BRD4 Bromodomain in Complex with CPD59 ((S)-1-(3-((2-Fluoro-4-(1- Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-1-(Tetrahydrofuran-3-Yl)-6,7- Dihydro-1H-Pyrazolo[4,3-C]Pyridin-5(4H)-Yl)Ethanone)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BRD4 Bromodomain in Complex with CPD59 ((S)-1-(3-((2-Fluoro-4-(1- Methyl-1H-Pyrazol-4-Yl)Phenyl)Amino)-1-(Tetrahydrofuran-3-Yl)-6,7- Dihydro-1H-Pyrazolo[4,3-C]Pyridin-5(4H)-Yl)Ethanone) within 5.0Å range: probe atom residue distance (Å) B Occ A:F211 b:14.5 occ:1.00 F25 A:6XH211 0.0 14.5 1.0 C24 A:6XH211 1.4 12.7 1.0 C19 A:6XH211 2.3 12.2 1.0 C23 A:6XH211 2.4 13.8 1.0 N18 A:6XH211 2.7 12.1 1.0 O A:HOH376 2.9 15.0 1.0 O A:TRP81 3.2 15.1 1.0 O A:HOH350 3.2 16.7 1.0 O A:HOH302 3.3 17.3 1.0 CA A:PRO82 3.5 13.3 1.0 C2 A:EDO203 3.5 19.7 0.6 C20 A:6XH211 3.6 13.1 1.0 C22 A:6XH211 3.6 14.6 1.0 O A:PRO82 3.9 13.6 1.0 C A:PRO82 3.9 12.9 1.0 C1 A:EDO203 4.0 23.6 0.6 C9 A:6XH211 4.0 11.8 1.0 O A:HOH398 4.1 22.2 1.0 C A:TRP81 4.1 13.3 1.0 C21 A:6XH211 4.1 14.0 1.0 O2 A:EDO203 4.2 16.5 0.6 N A:PRO82 4.3 13.3 1.0 CE3 A:TRP81 4.3 16.0 1.0 CB A:PRO82 4.5 14.1 1.0 CZ3 A:TRP81 4.6 16.1 1.0 O A:HOH476 4.7 26.6 1.0 C26 A:6XH211 4.9 16.3 1.0 C8 A:6XH211 4.9 11.7 1.0 N A:PHE83 4.9 12.9 1.0 N10 A:6XH211 5.0 13.0 1.0

T.D.Crawford, F.A.Romero, K.W.Lai, V.Tsui, A.M.Taylor, G.De Leon Boenig, C.L.Noland, J.Murray, J.Ly, E.F.Choo, T.L.Hunsaker, E.W.Chan, M.Merchant, S.Kharbanda, K.E.Gascoigne, S.Kaufman, M.H.Beresini, J.Liao, W.Liu, K.X.Chen, Z.Chen, A.R.Conery, A.Cote, H.Jayaram, Y.Jiang, J.R.Kiefer, T.Kleinheinz, Y.Li, J.Maher, E.Pardo, F.Poy, K.L.Spillane, F.Wang, J.Wang, X.Wei, Z.Xu, Z.Xu, I.Yen, L.Zawadzke, X.Zhu, S.Bellon, R.Cummings, A.G.Cochran, B.K.Albrecht, S.Magnuson. Discovery of A Potent and Selective in Vivo Probe (Gne-272) For the Bromodomains of Cbp/EP300. J. Med. Chem. V. 59 10549 2016.
ISSN: ISSN 1520-4804
PubMed: 27682507
DOI: 10.1021/ACS.JMEDCHEM.6B01022