Fluorine in PDB 7rem: Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050

The structure of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050, PDB code: 7rem was solved by M.R.Karim, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.30 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.14, 44.09, 78.47, 90, 90, 90
R / Rfree (%)	17.8 / 22.6

The structure of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050 (pdb code 7rem). 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 First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050, PDB code: 7rem:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050


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 (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:20.6 occ:1.00 F27 A:4OF201 0.0 20.6 1.0 C26 A:4OF201 1.4 18.8 1.0 C18 A:4OF201 2.4 18.5 1.0 C28 A:4OF201 2.4 17.1 1.0 C19 A:4OF201 2.8 22.6 1.0 N06 A:4OF201 3.3 16.1 1.0 O A:HOH380 3.3 23.3 1.0 C17 A:4OF201 3.6 23.3 1.0 C15 A:4OF201 3.6 14.8 1.0 CD2 A:LEU92 3.7 19.0 1.0 C07 A:4OF201 3.7 16.7 1.0 C25 A:4OF201 3.7 26.3 1.0 C20 A:4OF201 3.7 24.8 1.0 CD1 A:LEU92 3.9 18.1 1.0 CB A:LEU92 4.0 17.3 1.0 O41 A:4OF201 4.0 20.2 1.0 CG A:LEU92 4.1 18.5 1.0 S05 A:4OF201 4.1 15.7 1.0 C08 A:4OF201 4.1 12.3 1.0 C16 A:4OF201 4.1 20.6 1.0 CD1 A:LEU94 4.3 19.6 1.0 O40 A:4OF201 4.3 17.7 1.0 C38 A:4OF201 4.5 17.4 1.0 O A:LEU92 4.5 22.1 1.0 CG A:LEU94 4.8 15.8 1.0 CA A:LEU92 4.8 16.2 1.0 CL39 A:4OF201 4.9 20.5 1.0 N14 A:4OF201 4.9 19.2 1.0 N12 A:4OF201 4.9 10.3 1.0 CD2 A:LEU94 4.9 18.8 1.0 C24 A:4OF201 4.9 31.0 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050


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 First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:15.3 occ:1.00 F33 A:4OF201 0.0 15.3 1.0 C32 A:4OF201 1.4 16.7 1.0 F35 A:4OF201 2.2 16.3 1.0 F34 A:4OF201 2.2 15.5 1.0 C31 A:4OF201 2.4 11.7 1.0 N10 A:4OF201 2.9 10.8 1.0 C11 A:4OF201 3.0 12.8 1.0 CE2 A:PHE83 3.1 11.2 1.0 O A:PRO82 3.2 10.9 1.0 CD2 A:PHE83 3.2 11.1 1.0 CD1 A:ILE146 3.4 13.1 1.0 C30 A:4OF201 3.5 12.8 1.0 CZ A:PHE83 3.5 11.5 1.0 CB A:PRO82 3.6 9.5 1.0 C A:PRO82 3.6 11.5 1.0 CG A:PHE83 3.7 10.9 1.0 CE1 A:PHE83 3.9 11.0 1.0 CD1 A:PHE83 4.0 10.9 1.0 CG1 A:ILE146 4.1 16.9 1.0 O A:HOH356 4.1 15.8 1.0 C09 A:4OF201 4.1 12.8 1.0 N A:PHE83 4.1 10.0 1.0 CA A:PRO82 4.2 9.6 1.0 N12 A:4OF201 4.2 10.3 1.0 CA A:PHE83 4.3 9.2 1.0 O A:HOH344 4.5 12.7 1.0 N29 A:4OF201 4.6 11.5 1.0 CB A:PHE83 4.6 10.2 1.0 C36 A:4OF201 4.8 14.2 1.0 CG A:PRO82 4.8 11.1 1.0 CG2 A:VAL87 4.8 17.8 1.0 C13 A:4OF201 4.8 13.7 1.0 C08 A:4OF201 4.9 12.3 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050


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 First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:15.5 occ:1.00 F34 A:4OF201 0.0 15.5 1.0 C32 A:4OF201 1.4 16.7 1.0 F33 A:4OF201 2.2 15.3 1.0 F35 A:4OF201 2.2 16.3 1.0 C31 A:4OF201 2.4 11.7 1.0 C30 A:4OF201 2.7 12.8 1.0 O A:HOH342 3.0 14.5 1.0 O A:HOH344 3.2 12.7 1.0 CE2 A:PHE83 3.3 11.2 1.0 O A:HOH341 3.5 11.8 1.0 CD2 A:PHE83 3.5 11.1 1.0 C11 A:4OF201 3.7 12.8 1.0 N29 A:4OF201 4.1 11.5 1.0 OH A:TYR97 4.1 22.0 1.0 O A:HOH356 4.2 15.8 1.0 N10 A:4OF201 4.3 10.8 1.0 CZ A:PHE83 4.3 11.5 1.0 CB A:CYS136 4.3 13.3 1.0 O A:HOH309 4.4 17.9 1.0 SG A:CYS136 4.4 13.1 1.0 CG A:PHE83 4.6 10.9 1.0 CG2 A:VAL87 4.7 17.8 1.0 N12 A:4OF201 4.8 10.3 1.0 O A:PRO82 4.8 10.9 1.0 CA A:CYS136 4.8 12.1 1.0 C13 A:4OF201 4.9 13.7 1.0 CG1 A:ILE146 4.9 16.9 1.0 CD1 A:ILE146 4.9 13.1 1.0 O A:MET132 5.0 11.2 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050


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 First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:16.3 occ:1.00 F35 A:4OF201 0.0 16.3 1.0 C32 A:4OF201 1.3 16.7 1.0 F33 A:4OF201 2.2 15.3 1.0 F34 A:4OF201 2.2 15.5 1.0 C31 A:4OF201 2.4 11.7 1.0 O A:HOH356 2.8 15.8 1.0 CG2 A:VAL87 2.8 17.8 1.0 N10 A:4OF201 3.0 10.8 1.0 C11 A:4OF201 3.1 12.8 1.0 O A:HOH344 3.2 12.7 1.0 O A:PRO82 3.3 10.9 1.0 C30 A:4OF201 3.5 12.8 1.0 O A:HOH309 4.0 17.9 1.0 OH A:TYR97 4.0 22.0 1.0 C A:PRO82 4.2 11.5 1.0 N12 A:4OF201 4.3 10.3 1.0 CB A:VAL87 4.4 19.6 1.0 C09 A:4OF201 4.4 12.8 1.0 O A:HOH352 4.4 19.7 1.0 CD2 A:PHE83 4.5 11.1 1.0 O A:HOH342 4.5 14.5 1.0 N29 A:4OF201 4.6 11.5 1.0 CE2 A:PHE83 4.7 11.2 1.0 CA A:PHE83 4.7 9.2 1.0 C36 A:4OF201 4.8 14.2 1.0 O A:HOH341 4.8 11.8 1.0 N A:PHE83 4.9 10.0 1.0 C13 A:4OF201 4.9 13.7 1.0 CB A:PRO82 5.0 9.5 1.0

M.R.Karim, E.Schonbrunn. Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor PN1-050 To Be Published.