Fluorine in PDB 4o77: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Sb 202190

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Sb 202190, PDB code: 4o77 was solved by S.W.Ember, J.-Y.Zhu, C.Watts, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.57 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.450, 59.510, 108.380, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 20.7

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Sb 202190 (pdb code 4o77). 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 of Human BRD4 in Complex with Sb 202190, PDB code: 4o77:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Sb 202190


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 of Human BRD4 in Complex with Sb 202190 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:12.9 occ:1.00 F01 A:2RE201 0.0 12.9 1.0 C02 A:2RE201 1.3 10.6 1.0 C03 A:2RE201 2.4 9.3 1.0 C25 A:2RE201 2.4 8.6 1.0 C04 A:2RE201 3.6 8.7 1.0 C24 A:2RE201 3.7 6.9 1.0 C05 A:2RE201 4.2 7.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Sb 202190


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 of Human BRD4 in Complex with Sb 202190 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:27.5 occ:1.00 F01 B:2RE201 0.0 27.5 1.0 C02 B:2RE201 1.3 23.0 1.0 C25 B:2RE201 2.3 21.4 1.0 C03 B:2RE201 2.3 20.0 1.0 C04 B:2RE201 3.6 18.8 1.0 C24 B:2RE201 3.6 18.8 1.0 O B:HOH375 3.7 30.8 1.0 C05 B:2RE201 4.1 17.8 1.0

S.W.Ember, J.Y.Zhu, S.H.Olesen, M.P.Martin, A.Becker, N.Berndt, G.I.Georg, E.Schonbrunn. Acetyl-Lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors. Acs Chem.Biol. V. 9 1160 2014.
ISSN: ISSN 1554-8929
PubMed: 24568369
DOI: 10.1021/CB500072Z