Chlorine in PDB 4uyg: C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A)

The structure of C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A), PDB code: 4uyg was solved by C.Chung, P.Bamborough, R.Gosmini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.02 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.370, 88.332, 87.264, 90.00, 94.74, 90.00
R / Rfree (%)	19.019 / 23.386

The binding sites of Chlorine atom in the C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A) (pdb code 4uyg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A), PDB code: 4uyg:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1456 b:35.0 occ:1.00 CL1 A:73B1456 0.0 35.0 1.0 C8 A:73B1456 1.7 31.1 1.0 C7 A:73B1456 2.7 28.0 1.0 C9 A:73B1456 2.7 31.0 1.0 CB A:ASP434 3.9 42.0 1.0 CZ2 A:TRP370 3.9 27.3 1.0 C6 A:73B1456 4.0 31.5 1.0 C10 A:73B1456 4.0 33.5 1.0 SD A:MET438 4.0 33.6 1.0 OD2 A:ASP434 4.2 48.4 1.0 CH2 A:TRP370 4.4 27.4 1.0 CG A:ASP434 4.5 43.8 1.0 C5 A:73B1456 4.5 31.2 1.0 CE A:MET438 4.7 31.5 1.0

Chlorine binding site 2 out of 6 in the C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1456 b:30.2 occ:1.00 CL1 B:73B1456 0.0 30.2 1.0 C8 B:73B1456 1.8 30.0 1.0 C7 B:73B1456 2.7 24.4 1.0 C9 B:73B1456 2.7 28.1 1.0 CZ2 B:TRP370 3.9 23.8 1.0 CB B:ASP434 4.0 29.8 1.0 SD B:MET438 4.0 31.8 1.0 C6 B:73B1456 4.0 24.7 1.0 C10 B:73B1456 4.0 27.1 1.0 O B:HOH2042 4.2 38.6 1.0 OD2 B:ASP434 4.3 33.2 1.0 CH2 B:TRP370 4.4 23.9 1.0 C5 B:73B1456 4.6 25.1 1.0 CG B:ASP434 4.6 31.5 1.0 CE B:MET438 4.8 28.5 1.0 CE2 B:TRP370 5.0 23.6 1.0

Chlorine binding site 3 out of 6 in the C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1456 b:35.6 occ:1.00 CL1 C:73B1456 0.0 35.6 1.0 C8 C:73B1456 1.8 31.5 1.0 C7 C:73B1456 2.7 32.4 1.0 C9 C:73B1456 2.7 29.5 1.0 CZ2 C:TRP370 3.9 28.7 1.0 SD C:MET438 4.0 32.4 1.0 C6 C:73B1456 4.0 33.3 1.0 CB C:ASP434 4.0 46.2 1.0 C10 C:73B1456 4.0 29.1 1.0 OD2 C:ASP434 4.4 61.4 1.0 CH2 C:TRP370 4.4 29.1 1.0 C5 C:73B1456 4.5 30.2 1.0 CG C:ASP434 4.6 52.7 1.0 CE C:MET438 4.6 29.1 1.0 CE2 C:TRP370 5.0 28.2 1.0

Chlorine binding site 4 out of 6 in the C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1456 b:51.9 occ:1.00 CL1 D:73B1456 0.0 51.9 1.0 C8 D:73B1456 1.8 45.0 1.0 C7 D:73B1456 2.7 41.5 1.0 C9 D:73B1456 2.7 41.6 1.0 CB D:ASP434 3.8 53.5 1.0 OD2 D:ASP434 3.9 60.5 1.0 C6 D:73B1456 4.0 40.3 1.0 C10 D:73B1456 4.0 42.2 1.0 CZ2 D:TRP370 4.0 35.7 1.0 CG D:ASP434 4.2 57.2 1.0 SD D:MET438 4.2 39.5 1.0 CH2 D:TRP370 4.5 35.5 1.0 C5 D:73B1456 4.6 38.7 1.0 CE D:MET438 4.8 37.8 1.0

Chlorine binding site 5 out of 6 in the C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A) within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl1456 b:47.2 occ:1.00 CL1 E:73B1456 0.0 47.2 1.0 C8 E:73B1456 1.7 48.8 1.0 C7 E:73B1456 2.7 48.0 1.0 C9 E:73B1456 2.7 46.4 1.0 CB E:ASP434 3.9 65.4 1.0 OD2 E:ASP434 3.9 67.6 1.0 C6 E:73B1456 4.0 47.0 1.0 CZ2 E:TRP370 4.0 56.2 1.0 C10 E:73B1456 4.0 47.0 1.0 SD E:MET438 4.1 57.3 1.0 CG E:ASP434 4.4 67.2 1.0 CE E:MET438 4.4 55.5 1.0 C5 E:73B1456 4.5 47.8 1.0 CH2 E:TRP370 4.5 56.3 1.0 O E:HOH2008 4.8 38.3 1.0

Chlorine binding site 6 out of 6 in the C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of C-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A) within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl1456 b:51.8 occ:1.00 CL1 F:73B1456 0.0 51.8 1.0 C8 F:73B1456 1.8 56.9 1.0 C7 F:73B1456 2.7 60.0 1.0 C9 F:73B1456 2.7 59.3 1.0 CZ2 F:TRP370 3.7 50.9 1.0 CB F:ASP434 4.0 71.2 1.0 C6 F:73B1456 4.0 58.6 1.0 C10 F:73B1456 4.0 58.7 1.0 CH2 F:TRP370 4.3 51.3 1.0 SD F:MET438 4.3 59.5 1.0 OD2 F:ASP434 4.4 78.8 1.0 C5 F:73B1456 4.5 60.0 1.0 CG F:ASP434 4.6 78.7 1.0 CE2 F:TRP370 4.8 49.0 1.0 CE F:MET438 5.0 56.6 1.0

R.Gosmini, V.L.Nguyen, J.Toum, C.Simon, J.M.Brusq, G.Krysa, O.Mirguet, A.M.Riou-Eymard, E.V.Boursier, L.Trottet, P.Bamborough, H.Clark, C.W.Chung, L.Cutler, E.H.Demont, R.Kaur, A.J.Lewis, M.B.Schilling, P.E.Soden, S.Taylor, A.L.Walker, M.D.Walker, R.K.Prinjha, E.Nicodeme. The Discovery of I-BET726 (GSK1324726A), A Potent Tetrahydroquinoline APOA1 Up-Regulator and Selective Bet Bromodomain Inhibitor. J.Med.Chem. V. 57 8111 2014.
ISSN: ISSN 0022-2623
PubMed: 25249180
DOI: 10.1021/JM5010539