Fluorine in PDB 7rek: Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor MA9-086

The structure of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor MA9-086, PDB code: 7rek 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)	39.61 / 1.20
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	30.3, 40.28, 57.3, 100.11, 104.4, 90.13
R / Rfree (%)	16.6 / 19.1

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 MA9-086 (pdb code 7rek). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 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 MA9-086, PDB code: 7rek:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor MA9-086


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 MA9-086 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:24.9 occ:1.00 F24 A:R6S201 0.0 24.9 1.0 C23 A:R6S201 1.4 22.8 1.0 C25 A:R6S201 2.4 18.8 1.0 C22 A:R6S201 2.4 23.4 1.0 C31 A:R6S201 2.5 43.7 1.0 C26 A:R6S201 2.9 30.3 1.0 N05 A:R6S201 3.4 21.7 1.0 C06 A:R6S201 3.5 26.2 1.0 CD2 A:LEU92 3.6 26.6 1.0 C36 A:R6S201 3.6 21.0 1.0 C19 A:R6S201 3.7 17.8 1.0 C21 A:R6S201 3.7 21.5 1.0 O37 A:R6S201 3.8 26.9 1.0 C30 A:R6S201 3.9 45.6 1.0 CD1 A:LEU92 4.0 25.8 1.0 S04 A:R6S201 4.0 21.5 1.0 C35 A:R6S201 4.0 17.6 1.0 O38 A:R6S201 4.1 22.0 1.0 CG A:LEU92 4.1 22.3 1.0 C20 A:R6S201 4.2 20.2 1.0 C08 A:R6S201 4.2 23.5 1.0 CB A:LEU92 4.2 27.6 1.0 C07 A:R6S201 4.3 24.9 1.0 C27 A:R6S201 4.4 42.7 1.0 CD1 A:LEU94 4.8 24.2 1.0 N29 A:R6S201 4.8 48.8 1.0 C32 A:R6S201 4.8 54.8 1.0 N33 A:R6S201 4.8 14.0 1.0 C11 A:R6S201 4.9 18.9 1.0 N18 A:R6S201 4.9 16.1 1.0 C28 A:R6S201 5.0 46.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor MA9-086


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 MA9-086 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:13.9 occ:1.00 F24 B:R6S201 0.0 13.9 1.0 C23 B:R6S201 1.3 12.3 1.0 C25 B:R6S201 2.3 13.7 1.0 C22 B:R6S201 2.3 12.9 1.0 C26 B:R6S201 2.8 14.5 1.0 C31 B:R6S201 3.1 15.9 1.0 C19 B:R6S201 3.6 12.5 1.0 C21 B:R6S201 3.6 13.5 1.0 C09 B:R6S201 3.6 14.4 1.0 CD2 B:LEU92 3.7 18.7 1.0 CD1 B:LEU92 3.9 18.7 1.0 C10 B:R6S201 4.0 12.4 1.0 C20 B:R6S201 4.1 14.1 1.0 C27 B:R6S201 4.2 14.1 1.0 CG B:LEU92 4.3 17.2 1.0 C08 B:R6S201 4.3 12.9 1.0 C30 B:R6S201 4.3 15.1 1.0 CB B:LEU92 4.7 17.5 1.0 N33 B:R6S201 4.8 11.5 1.0 C07 B:R6S201 4.8 14.4 1.0 N18 B:R6S201 4.8 13.2 1.0 CD1 B:LEU94 5.0 19.9 1.0 C11 B:R6S201 5.0 13.2 1.0

M.R.Karim, E.Schonbrunn. Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor MA9-086 To Be Published.