Fluorine in PDB 6mh7: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Skt-68, A 1,4,5-Trisubstituted Imidazole Analogue

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Skt-68, A 1,4,5-Trisubstituted Imidazole Analogue, PDB code: 6mh7 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)	39.11 / 1.74
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.750, 59.370, 111.820, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 18.5

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Skt-68, A 1,4,5-Trisubstituted Imidazole Analogue (pdb code 6mh7). 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 Skt-68, A 1,4,5-Trisubstituted Imidazole Analogue, PDB code: 6mh7:
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 Skt-68, 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 Skt-68, A 1,4,5-Trisubstituted Imidazole Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:18.1 occ:1.00 F01 A:JQY201 0.0 18.1 1.0 C02 A:JQY201 1.3 15.1 1.0 C05 A:JQY201 2.3 13.3 1.0 C03 A:JQY201 2.4 14.4 1.0 H051 A:JQY201 2.6 16.0 1.0 H031 A:JQY201 2.6 17.3 1.0 O A:HOH307 2.8 21.6 1.0 HD1 A:PHE83 2.9 17.0 1.0 HG3 A:MET132 3.0 16.6 1.0 HG2 A:MET132 3.3 16.6 1.0 HE1 A:PHE83 3.4 19.1 1.0 HB2 A:CYS136 3.5 14.7 1.0 CD1 A:PHE83 3.6 14.1 1.0 C06 A:JQY201 3.6 12.6 1.0 CG A:MET132 3.6 13.9 1.0 C04 A:JQY201 3.6 14.1 1.0 O A:MET132 3.7 12.1 1.0 CE1 A:PHE83 3.8 15.9 1.0 O A:MET105 4.0 14.0 1.0 C07 A:JQY201 4.1 13.3 1.0 HG23 A:VAL87 4.1 17.3 1.0 HG21 A:VAL87 4.2 17.3 1.0 HB2 A:ASN135 4.2 16.8 1.0 HA A:PHE83 4.3 12.4 1.0 HA A:MET132 4.3 16.9 1.0 O A:HOH329 4.3 13.6 1.0 H A:CYS136 4.4 13.5 1.0 H061 A:JQY201 4.4 15.1 1.0 HG22 A:VAL87 4.4 17.3 1.0 OH A:TYR97 4.4 15.0 1.0 H041 A:JQY201 4.4 16.9 1.0 HH A:TYR97 4.4 18.0 1.0 CB A:CYS136 4.5 12.2 1.0 CG2 A:VAL87 4.5 14.4 1.0 C A:MET132 4.5 14.0 1.0 HA A:ASP106 4.6 11.8 1.0 SD A:MET132 4.7 13.1 1.0 HA A:CYS136 4.7 11.7 1.0 CG A:PHE83 4.7 9.8 1.0 N A:CYS136 4.7 11.2 1.0 CA A:MET132 4.7 14.1 1.0 CB A:MET132 4.8 11.7 1.0 CA A:CYS136 4.9 9.8 1.0 HB3 A:ASN135 4.9 16.8 1.0 HB3 A:PHE83 4.9 12.2 1.0 HD21 A:ASN135 4.9 16.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Skt-68, 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 Skt-68, A 1,4,5-Trisubstituted Imidazole Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:21.7 occ:1.00 F01 B:JQY201 0.0 21.7 1.0 C02 B:JQY201 1.3 18.1 1.0 C05 B:JQY201 2.3 17.0 1.0 C03 B:JQY201 2.4 16.6 1.0 H051 B:JQY201 2.6 20.4 1.0 H031 B:JQY201 2.6 20.0 1.0 O B:HOH326 2.9 19.7 1.0 HD1 B:PHE83 2.9 15.5 1.0 HG3 B:MET132 3.2 17.7 1.0 HG2 B:MET132 3.3 17.7 1.0 HB2 B:CYS136 3.3 14.4 1.0 HE1 B:PHE83 3.3 19.5 1.0 CD1 B:PHE83 3.5 12.9 1.0 O B:MET132 3.5 15.1 1.0 C06 B:JQY201 3.6 16.6 1.0 C04 B:JQY201 3.6 18.3 1.0 CG B:MET132 3.7 14.8 1.0 CE1 B:PHE83 3.7 16.2 1.0 C07 B:JQY201 4.1 17.7 1.0 HG23 B:VAL87 4.2 18.4 1.0 HA B:PHE83 4.2 15.4 1.0 HG21 B:VAL87 4.2 18.4 1.0 O B:MET105 4.2 13.6 1.0 HB2 B:ASN135 4.3 14.8 1.0 CB B:CYS136 4.3 12.1 1.0 HH B:TYR97 4.3 22.1 1.0 H B:CYS136 4.4 15.4 1.0 C B:MET132 4.4 13.7 1.0 HA B:MET132 4.4 10.9 1.0 H061 B:JQY201 4.4 19.9 1.0 H041 B:JQY201 4.4 21.9 1.0 HG22 B:VAL87 4.5 18.4 1.0 CG2 B:VAL87 4.5 15.3 1.0 O B:HOH321 4.6 16.8 1.0 OH B:TYR97 4.6 18.5 1.0 CG B:PHE83 4.6 10.2 1.0 HA B:CYS136 4.7 19.5 1.0 N B:CYS136 4.7 12.8 1.0 CA B:MET132 4.7 9.1 1.0 HB3 B:CYS136 4.8 14.4 1.0 CB B:MET132 4.8 14.2 1.0 SD B:MET132 4.8 13.2 1.0 CA B:CYS136 4.8 16.3 1.0 HB3 B:PHE83 4.9 15.2 1.0 HG B:CYS136 4.9 17.6 1.0 HA B:ASP106 4.9 18.1 1.0 CZ B:PHE83 4.9 16.9 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