Fluorine in PDB 7rel: Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor MA9-060

The structure of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor MA9-060, PDB code: 7rel 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)	39.44 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.1, 44.159, 78.888, 90, 90, 90
R / Rfree (%)	16.3 / 19.1

The structure of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor MA9-060 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 MA9-060 (pdb code 7rel). 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 (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor MA9-060, PDB code: 7rel:

Fluorine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor MA9-060


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 MA9-060 within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:17.1 occ:1.00 F19 A:4OW202 0.0 17.1 1.0 C18 A:4OW202 1.4 14.9 1.0 C10 A:4OW202 2.4 16.8 1.0 C20 A:4OW202 2.4 11.3 1.0 C11 A:4OW202 2.8 21.5 1.0 N30 A:4OW202 3.2 12.4 1.0 O A:HOH434 3.4 27.0 1.0 C09 A:4OW202 3.6 17.5 1.0 C07 A:4OW202 3.6 9.4 1.0 C17 A:4OW202 3.7 28.0 1.0 C29 A:4OW202 3.7 10.7 1.0 CD2 A:LEU92 3.7 15.9 1.0 CD1 A:LEU92 3.8 16.5 1.0 CB A:LEU92 3.8 14.1 1.0 C12 A:4OW202 3.8 25.0 1.0 O36 A:4OW202 3.9 14.0 1.0 CG A:LEU92 4.0 13.8 1.0 S31 A:4OW202 4.0 11.5 1.0 C38 A:4OW202 4.1 8.6 1.0 C08 A:4OW202 4.1 15.1 1.0 O37 A:4OW202 4.3 10.5 1.0 CD1 A:LEU94 4.3 19.7 1.0 O A:LEU92 4.3 18.3 1.0 C27 A:4OW202 4.4 12.1 1.0 CA A:LEU92 4.7 13.4 1.0 CG A:LEU94 4.7 13.2 1.0 C16 A:4OW202 4.7 27.8 1.0 CD2 A:LEU94 4.7 22.1 1.0 CL28 A:4OW202 4.9 22.6 1.0 N06 A:4OW202 4.9 9.3 1.0 N21 A:4OW202 4.9 7.2 1.0 C13 A:4OW202 4.9 26.7 1.0 O A:HOH423 4.9 30.8 1.0

M.R.Karim, E.Schonbrunn. Crystal Structure of the First Bromodomain (BD1) of Human BRD4 in Complex with Dual BRD4-JAK2 Inhibitor MA9-060 To Be Published.