Fluorine in PDB 5f61: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with MA4-022-1

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with MA4-022-1, PDB code: 5f61 was solved by S.W.Ember, J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.26 / 1.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	34.850, 78.510, 47.090, 90.00, 91.74, 90.00
R / Rfree (%)	12.7 / 16.4

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with MA4-022-1 (pdb code 5f61). 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 MA4-022-1, PDB code: 5f61:
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 MA4-022-1


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 MA4-022-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:10.7 occ:1.00 F37 A:5W0203 0.0 10.7 1.0 C36 A:5W0203 1.3 9.5 1.0 H041 A:5W0203 2.2 13.7 1.0 C35 A:5W0203 2.3 9.2 1.0 C08 A:5W0203 2.4 9.6 1.0 HD21 A:LEU92 2.4 18.2 1.0 H351 A:5W0203 2.5 11.1 1.0 N05 A:5W0203 2.8 9.9 1.0 H221 A:5W0203 2.9 9.5 1.0 C04 A:5W0203 2.9 11.4 1.0 HD12 A:LEU92 3.3 13.3 1.0 CD2 A:LEU92 3.3 15.2 1.0 C22 A:5W0203 3.3 7.9 1.0 HD23 A:LEU92 3.5 18.2 1.0 H042 A:5W0203 3.5 13.7 1.0 C11 A:5W0203 3.6 8.8 1.0 C09 A:5W0203 3.6 9.7 1.0 C21 A:5W0203 3.8 8.0 1.0 H031 A:5W0203 3.9 14.4 1.0 H211 A:5W0203 3.9 9.6 1.0 HB3 A:LEU92 3.9 12.1 1.0 HD22 A:LEU92 3.9 18.2 1.0 CD1 A:LEU92 3.9 11.1 1.0 C23 A:5W0203 3.9 7.4 1.0 C03 A:5W0203 4.0 12.0 1.0 HD12 A:LEU94 4.0 12.7 1.0 H22 A:EDO201 4.0 17.4 1.0 H231 A:5W0203 4.1 8.9 1.0 HD13 A:LEU92 4.1 13.3 1.0 CG A:LEU92 4.1 12.7 1.0 C10 A:5W0203 4.1 8.4 1.0 C06 A:5W0203 4.1 10.6 1.0 H091 A:5W0203 4.4 11.6 1.0 H062 A:5W0203 4.4 12.7 1.0 H032 A:5W0203 4.5 14.4 1.0 CB A:LEU92 4.5 10.1 1.0 H061 A:5W0203 4.6 12.7 1.0 N34 A:5W0203 4.8 6.5 1.0 HD11 A:LEU92 4.8 13.3 1.0 N12 A:5W0203 4.8 8.6 1.0 C20 A:5W0203 4.8 7.3 1.0 H072 A:5W0203 4.9 14.4 1.0 CD1 A:LEU94 4.9 10.6 1.0 C24 A:5W0203 4.9 6.9 1.0 HG A:LEU92 4.9 15.2 1.0 C07 A:5W0203 4.9 12.0 1.0 HD13 A:LEU94 5.0 12.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with MA4-022-1


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 MA4-022-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F208 b:10.7 occ:1.00 F37 B:5W0208 0.0 10.7 1.0 C36 B:5W0208 1.3 9.3 1.0 H041 B:5W0208 2.2 13.6 1.0 C35 B:5W0208 2.3 8.9 1.0 C08 B:5W0208 2.4 9.8 1.0 HD21 B:LEU92 2.5 11.3 0.5 H351 B:5W0208 2.5 10.6 1.0 N05 B:5W0208 2.8 10.5 1.0 H221 B:5W0208 2.9 9.6 1.0 C04 B:5W0208 2.9 11.3 1.0 HG B:LEU92 2.9 9.9 0.5 HD22 B:LEU92 3.1 9.6 0.5 C22 B:5W0208 3.3 8.0 1.0 HD23 B:LEU92 3.4 9.6 0.5 HD13 B:LEU92 3.4 9.7 0.5 CD2 B:LEU92 3.4 9.4 0.5 CD2 B:LEU92 3.5 8.0 0.5 H042 B:5W0208 3.6 13.6 1.0 C11 B:5W0208 3.6 8.0 1.0 C09 B:5W0208 3.6 9.0 1.0 CG B:LEU92 3.7 8.3 0.5 HD23 B:LEU92 3.7 11.3 0.5 H032 B:5W0208 3.8 14.6 1.0 C21 B:5W0208 3.8 7.4 1.0 H211 B:5W0208 3.8 8.9 1.0 HB3 B:LEU92 3.9 10.3 0.5 C23 B:5W0208 3.9 7.9 1.0 C03 B:5W0208 4.0 12.2 1.0 HD12 B:LEU94 4.0 11.6 1.0 HD22 B:LEU92 4.0 11.3 0.5 H231 B:5W0208 4.1 9.4 1.0 C10 B:5W0208 4.1 8.2 1.0 CD1 B:LEU92 4.1 8.1 0.5 C06 B:5W0208 4.1 11.0 1.0 H21 B:EDO202 4.2 18.8 1.0 HB3 B:LEU92 4.2 10.0 0.5 CG B:LEU92 4.2 8.7 0.5 H21 B:EDO203 4.2 25.6 1.0 HD11 B:LEU92 4.3 9.7 0.5 H091 B:5W0208 4.4 10.8 1.0 H031 B:5W0208 4.4 14.6 1.0 H061 B:5W0208 4.4 13.2 1.0 HD21 B:LEU92 4.5 9.6 0.5 CB B:LEU92 4.5 8.4 0.5 CB B:LEU92 4.5 8.6 0.5 HD13 B:LEU92 4.6 10.0 0.5 H062 B:5W0208 4.6 13.2 1.0 O1 B:EDO203 4.7 23.1 1.0 CD1 B:LEU92 4.7 8.3 0.5 N34 B:5W0208 4.7 6.2 1.0 C20 B:5W0208 4.8 7.7 1.0 N12 B:5W0208 4.8 8.1 1.0 CD1 B:LEU94 4.9 9.6 1.0 H071 B:5W0208 4.9 15.4 1.0 C24 B:5W0208 4.9 7.3 1.0 HD13 B:LEU94 4.9 11.6 1.0 HD12 B:LEU92 4.9 9.7 0.5 C07 B:5W0208 5.0 12.8 1.0

S.W.Ember, Q.T.Lambert, N.Berndt, S.Gunawan, M.Ayaz, M.Tauro, J.Y.Zhu, P.J.Cranfill, P.Greninger, C.C.Lynch, C.H.Benes, H.R.Lawrence, G.W.Reuther, N.J.Lawrence, E.Schonbrunn. Potent Dual Bet Bromodomain-Kinase Inhibitors As Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther. V. 16 1054 2017.
ISSN: ESSN 1538-8514
PubMed: 28336808
DOI: 10.1158/1535-7163.MCT-16-0568-T