Fluorine in PDB 7mr8: Crystal Structure of the First Bromodomain (BD1) of Human BRD4 Bound to Gxh-II-076

The structure of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 Bound to Gxh-II-076, PDB code: 7mr8 was solved by A.Chan, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.77 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.54, 39.99, 96.33, 90, 90, 90
R / Rfree (%)	16.6 / 17.8

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 Bound to Gxh-II-076 (pdb code 7mr8). 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 Bound to Gxh-II-076, PDB code: 7mr8:
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 Bound to Gxh-II-076


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 Bound to Gxh-II-076 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:20.6 occ:0.51 F10 A:ZNJ201 0.0 20.6 0.5 C21 A:ZNJ201 1.2 12.4 0.5 C09 A:ZNJ201 1.4 13.0 0.5 C11 A:ZNJ201 2.1 13.7 0.5 C22 A:ZNJ201 2.4 11.6 0.5 C08 A:ZNJ201 2.4 12.2 0.5 C11 A:ZNJ201 2.4 13.3 0.5 N13 A:ZNJ201 2.6 21.1 0.5 C12 A:ZNJ201 2.6 18.1 0.5 O20 A:ZNJ201 2.6 17.0 0.5 C12 A:ZNJ201 2.9 16.6 0.5 O A:HOH433 3.3 48.7 1.0 C09 A:ZNJ201 3.4 9.7 0.5 C07 A:ZNJ201 3.6 10.8 0.5 O A:HOH395 3.6 19.5 1.0 C07 A:ZNJ201 3.6 8.8 0.5 C21 A:ZNJ201 3.7 12.2 0.5 O A:HOH351 3.7 27.6 1.0 N13 A:ZNJ201 3.8 17.7 0.5 C14 A:ZNJ201 3.9 27.9 0.5 C08 A:ZNJ201 4.0 12.3 0.5 O20 A:ZNJ201 4.0 21.2 0.5 C22 A:ZNJ201 4.1 9.6 0.5 C18 A:ZNJ201 4.2 37.2 0.5 C16 A:ZNJ201 4.4 38.4 0.5 C19 A:ZNJ201 4.4 33.2 0.5 CD2 A:LEU94 4.4 15.4 1.0 F10 A:ZNJ201 4.5 8.9 0.5 C15 A:ZNJ201 4.6 36.5 0.5 N17 A:ZNJ201 4.7 39.7 0.5 N06 A:ZNJ201 4.7 12.1 0.5 N06 A:ZNJ201 4.8 8.3 0.5 C14 A:ZNJ201 4.8 23.1 0.5 OD1 A:ASN140 5.0 10.6 1.0 C19 A:ZNJ201 5.0 27.2 0.5

Fluorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 Bound to Gxh-II-076


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 Bound to Gxh-II-076 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:8.9 occ:0.49 F10 A:ZNJ201 0.0 8.9 0.5 C21 A:ZNJ201 1.1 12.2 0.5 C09 A:ZNJ201 1.4 9.7 0.5 C11 A:ZNJ201 2.1 13.3 0.5 C22 A:ZNJ201 2.2 9.6 0.5 C08 A:ZNJ201 2.4 12.3 0.5 C11 A:ZNJ201 2.4 13.7 0.5 O20 A:ZNJ201 2.5 21.2 0.5 C12 A:ZNJ201 2.7 16.6 0.5 N13 A:ZNJ201 2.8 17.7 0.5 C12 A:ZNJ201 2.8 18.1 0.5 N29 A:ZNJ201 2.9 7.5 0.5 N29 A:ZNJ201 3.2 9.7 0.5 O35 A:ZNJ201 3.4 6.2 0.5 C28 A:ZNJ201 3.4 8.5 0.5 C09 A:ZNJ201 3.4 13.0 0.5 C07 A:ZNJ201 3.4 8.8 0.5 CD2 A:LEU92 3.5 16.8 1.0 S30 A:ZNJ201 3.5 7.5 0.5 O36 A:ZNJ201 3.6 19.0 0.5 O36 A:ZNJ201 3.6 8.3 0.5 C07 A:ZNJ201 3.6 10.8 0.5 C21 A:ZNJ201 3.7 12.4 0.5 C28 A:ZNJ201 3.7 8.5 0.5 S30 A:ZNJ201 3.7 11.8 0.5 C27 A:ZNJ201 3.8 8.4 0.5 C08 A:ZNJ201 3.9 12.2 0.5 O20 A:ZNJ201 3.9 17.0 0.5 C14 A:ZNJ201 4.0 23.1 0.5 C27 A:ZNJ201 4.0 9.0 0.5 O A:HOH318 4.0 31.6 1.0 O35 A:ZNJ201 4.1 10.3 0.5 CD1 A:LEU92 4.1 14.5 1.0 C37 A:ZNJ201 4.1 8.5 0.5 CG A:LEU92 4.1 13.3 1.0 N13 A:ZNJ201 4.1 21.1 0.5 C22 A:ZNJ201 4.1 11.6 0.5 O A:HOH341 4.2 16.5 1.0 CB A:LEU92 4.2 12.9 1.0 C15 A:ZNJ201 4.3 28.5 0.5 CD2 A:LEU94 4.3 15.4 1.0 C37 A:ZNJ201 4.5 9.8 0.5 F10 A:ZNJ201 4.5 20.6 0.5 N06 A:ZNJ201 4.7 8.3 0.5 N23 A:ZNJ201 4.8 6.1 0.5 O A:HOH449 4.8 44.0 1.0 O A:HOH351 4.8 27.6 1.0 C26 A:ZNJ201 4.8 6.6 0.5 N23 A:ZNJ201 4.8 12.2 0.5 N06 A:ZNJ201 4.9 12.1 0.5 O A:LEU92 4.9 17.7 1.0

A.Chan, R.Karim, E.Schonbrunn. Crystal Structure of the First Bromodomain (BD1) of Human BRD4 Bound to Gxh-II-076 To Be Published.