Chlorine in PDB 6e4a: Crystal Structure of Human BRD4(1) in Complex with CN750

The structure of Crystal Structure of Human BRD4(1) in Complex with CN750, PDB code: 6e4a was solved by E.Fontano, A.White, D.Lakshminarasimhan, R.K.Suto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.30 / 1.26
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.477, 51.468, 55.297, 90.00, 90.22, 90.00
R / Rfree (%)	16.2 / 18.9

The binding sites of Chlorine atom in the Crystal Structure of Human BRD4(1) in Complex with CN750 (pdb code 6e4a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human BRD4(1) in Complex with CN750, PDB code: 6e4a:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human BRD4(1) in Complex with CN750


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human BRD4(1) in Complex with CN750 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:28.5 occ:0.90 CL A:HRY201 0.0 28.5 0.9 C17 A:HRY201 1.8 25.8 0.9 C18 A:HRY201 2.8 23.6 0.9 C16 A:HRY201 2.8 29.0 0.9 SD A:MET149 3.4 14.9 1.0 N A:ILE146 3.6 10.4 1.0 CB A:ASP145 3.8 14.9 1.0 CH2 A:TRP81 3.9 17.2 1.0 CA A:ILE146 3.9 10.2 1.0 CB A:ILE146 4.0 11.1 1.0 CZ2 A:TRP81 4.1 15.7 1.0 C15 A:HRY201 4.1 29.1 0.9 C13 A:HRY201 4.1 18.2 0.9 C A:ASP145 4.2 11.7 1.0 CE A:MET149 4.3 14.0 1.0 OD1 A:ASP144 4.4 11.9 1.0 CG1 A:ILE146 4.6 13.5 1.0 CA A:ASP145 4.6 11.8 1.0 C14 A:HRY201 4.7 27.2 0.9 CG A:PRO82 4.8 9.6 1.0 OD2 A:ASP145 4.8 21.7 1.0 CZ3 A:TRP81 4.8 17.7 1.0 O A:ASP145 4.9 13.2 1.0 CG A:ASP145 4.9 19.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human BRD4(1) in Complex with CN750


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human BRD4(1) in Complex with CN750 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:15.3 occ:1.00 CL B:HRY201 0.0 15.3 1.0 C17 B:HRY201 1.8 11.7 1.0 C18 B:HRY201 2.7 10.7 1.0 C16 B:HRY201 2.8 12.0 1.0 SD B:MET149 3.6 10.7 1.0 CD1 B:ILE146 3.7 15.0 1.0 CZ2 B:TRP81 3.8 9.7 1.0 CH2 B:TRP81 4.0 10.4 1.0 C15 B:HRY201 4.0 10.8 1.0 C13 B:HRY201 4.0 10.8 1.0 CB B:ASP145 4.0 9.9 1.0 CG1 B:ILE146 4.3 12.6 1.0 CE B:MET149 4.4 10.0 1.0 C14 B:HRY201 4.5 9.8 1.0 N B:ILE146 4.7 7.4 1.0 C B:ASP145 4.9 7.6 1.0 CE2 B:TRP81 4.9 9.8 1.0 CG B:ASP145 4.9 11.9 1.0

S.M.Yang, D.J.Urban, M.Yoshioka, J.W.Strovel, S.Fletcher, A.Q.Wang, X.Xu, P.Shah, X.Hu, M.D.Hall, A.Jadhav, D.J.Maloney. Discovery and Lead Identification of Quinazoline-Based BRD4 Inhibitors. Bioorg. Med. Chem. Lett. V. 28 3483 2018.
ISSN: ESSN 1464-3405
PubMed: 30268702
DOI: 10.1016/J.BMCL.2018.08.039