Fluorine in PDB 6mh1: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue, PDB code: 6mh1 was solved by J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.76 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.830, 59.510, 111.420, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 20.2

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue (pdb code 6mh1). 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 Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue, PDB code: 6mh1:
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 Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue


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 Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:14.0 occ:1.00 F01 A:JQP201 0.0 14.0 1.0 C02 A:JQP201 1.3 12.3 1.0 C03 A:JQP201 2.4 12.7 1.0 C07 A:JQP201 2.4 11.8 1.0 H031 A:JQP201 2.6 15.2 1.0 H071 A:JQP201 2.6 14.2 1.0 HD2 A:PHE83 2.8 13.1 1.0 O A:HOH332 2.9 11.2 1.0 HG3 A:MET132 3.1 11.8 1.0 HG2 A:MET132 3.3 11.8 1.0 HE2 A:PHE83 3.3 12.9 1.0 CD2 A:PHE83 3.4 10.9 1.0 HB2 A:CYS136 3.4 14.4 1.0 O A:MET132 3.6 10.9 1.0 C04 A:JQP201 3.6 11.7 1.0 CG A:MET132 3.6 9.8 1.0 C06 A:JQP201 3.6 10.9 1.0 CE2 A:PHE83 3.7 10.7 1.0 HA A:PHE83 4.1 11.1 1.0 O A:MET105 4.1 11.6 1.0 C05 A:JQP201 4.2 11.0 1.0 HG23 A:VAL87 4.2 13.5 1.0 HG21 A:VAL87 4.4 13.5 1.0 HA A:MET132 4.4 12.4 1.0 CB A:CYS136 4.4 12.0 1.0 C A:MET132 4.4 10.8 1.0 H041 A:JQP201 4.4 14.0 1.0 H061 A:JQP201 4.4 13.1 1.0 HB2 A:ASN135 4.5 14.1 1.0 HG22 A:VAL87 4.5 13.5 1.0 CG A:PHE83 4.5 9.9 1.0 CG2 A:VAL87 4.6 11.2 1.0 O A:HOH358 4.6 12.4 1.0 H A:CYS136 4.6 14.8 1.0 SD A:MET132 4.7 10.5 1.0 HB3 A:PHE83 4.7 11.4 1.0 CA A:MET132 4.8 10.3 1.0 HA A:ASP106 4.8 10.3 1.0 HH A:TYR97 4.8 17.0 1.0 CB A:MET132 4.8 9.9 1.0 OH A:TYR97 4.9 14.2 1.0 HB3 A:CYS136 4.9 14.4 1.0 HA A:CYS136 4.9 15.0 1.0 O A:PRO82 4.9 10.6 1.0 N A:CYS136 4.9 12.3 1.0 CZ A:PHE83 5.0 12.4 1.0 CA A:PHE83 5.0 9.3 1.0 CB A:PHE83 5.0 9.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue


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 Hu-10, A 1,4,5-Trisubstituted Imidazole Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:14.9 occ:1.00 F01 B:JQP201 0.0 14.9 1.0 C02 B:JQP201 1.3 12.0 1.0 C03 B:JQP201 2.4 12.3 1.0 C07 B:JQP201 2.4 10.2 1.0 H031 B:JQP201 2.6 14.7 1.0 H071 B:JQP201 2.6 12.2 1.0 HD1 B:PHE83 2.9 13.6 1.0 O B:HOH317 2.9 14.1 1.0 HG3 B:MET132 3.0 9.6 1.0 HG2 B:MET132 3.1 9.6 1.0 HB2 B:CYS136 3.4 10.8 1.0 HE1 B:PHE83 3.4 11.6 1.0 CG B:MET132 3.5 8.0 1.0 CD1 B:PHE83 3.5 11.3 1.0 O B:MET132 3.6 8.8 1.0 C04 B:JQP201 3.6 11.4 1.0 C06 B:JQP201 3.6 10.3 1.0 CE1 B:PHE83 3.8 9.6 1.0 O B:MET105 4.0 10.1 1.0 C05 B:JQP201 4.2 10.5 1.0 HA B:PHE83 4.3 10.6 1.0 HG23 B:VAL87 4.3 11.7 1.0 HA B:MET132 4.3 7.5 1.0 HB2 B:ASN135 4.4 11.1 1.0 C B:MET132 4.4 7.0 1.0 HG21 B:VAL87 4.4 11.7 1.0 CB B:CYS136 4.4 9.0 1.0 H041 B:JQP201 4.4 13.7 1.0 H061 B:JQP201 4.4 12.4 1.0 H B:CYS136 4.5 11.2 1.0 O B:HOH338 4.5 12.7 1.0 HG22 B:VAL87 4.5 11.7 1.0 SD B:MET132 4.6 10.2 1.0 CG2 B:VAL87 4.6 9.8 1.0 HA B:ASP106 4.6 8.8 1.0 OH B:TYR97 4.7 11.0 1.0 HH B:TYR97 4.7 13.2 1.0 CG B:PHE83 4.7 10.2 1.0 CA B:MET132 4.7 6.3 1.0 CB B:MET132 4.7 8.2 1.0 HA B:CYS136 4.8 11.4 1.0 N B:CYS136 4.8 9.3 1.0 HB3 B:PHE83 4.9 11.7 1.0 HB3 B:CYS136 4.9 10.8 1.0 CA B:CYS136 5.0 9.5 1.0

A.Divakaran, S.K.Talluri, A.M.Ayoub, N.K.Mishra, H.Cui, J.C.Widen, N.Berndt, J.Y.Zhu, A.S.Carlson, J.J.Topczewski, E.K.Schonbrunn, D.A.Harki, W.C.K.Pomerantz. Molecular Basis For the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of A Dual Kinase-Bromodomain Inhibitor. J.Med.Chem. V. 61 9316 2018.
ISSN: ISSN 0022-2623
PubMed: 30253095
DOI: 10.1021/ACS.JMEDCHEM.8B01248