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

The structure of N-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A), PDB code: 4uyf 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)	67.12 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	118.064, 55.597, 67.266, 90.00, 93.99, 90.00
R / Rfree (%)	17.936 / 20.703

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

Chlorine binding site 1 out of 3 in the N-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 N-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1191 b:23.1 occ:1.00 CL1 A:73B1191 0.0 23.1 1.0 C8 A:73B1191 1.7 20.1 1.0 C9 A:73B1191 2.7 19.4 1.0 C7 A:73B1191 2.7 19.5 1.0 C10 A:73B1191 4.0 18.7 1.0 CH2 A:TRP97 4.0 15.7 1.0 C6 A:73B1191 4.0 18.1 1.0 CZ2 A:TRP97 4.1 15.9 1.0 O A:HOH2147 4.2 32.7 1.0 O A:HOH2003 4.3 46.4 1.0 C5 A:73B1191 4.5 18.0 1.0

Chlorine binding site 2 out of 3 in the N-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 N-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1185 b:23.9 occ:1.00 CL1 B:73B1185 0.0 23.9 1.0 C8 B:73B1185 1.7 20.3 1.0 C9 B:73B1185 2.7 20.2 1.0 C7 B:73B1185 2.7 19.3 1.0 CH2 B:TRP97 4.0 16.7 1.0 C10 B:73B1185 4.0 19.1 1.0 C6 B:73B1185 4.0 18.2 1.0 CZ2 B:TRP97 4.0 16.4 1.0 O B:HOH2112 4.1 54.4 1.0 C5 B:73B1185 4.5 18.3 1.0 O B:HOH2098 4.8 25.9 1.0

Chlorine binding site 3 out of 3 in the N-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 N-Terminal Bromodomain of Human BRD2 with I-BET726 (GSK1324726A) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1183 b:27.7 occ:1.00 CL1 C:73B1183 0.0 27.7 1.0 C8 C:73B1183 1.7 23.8 1.0 C9 C:73B1183 2.7 21.9 1.0 C7 C:73B1183 2.7 23.9 1.0 CG A:PRO181 3.4 31.8 1.0 CZ2 C:TRP97 3.6 18.2 1.0 OD2 C:ASP161 3.8 30.7 1.0 CB C:ASP161 3.9 25.4 1.0 CH2 C:TRP97 3.9 18.3 1.0 C10 C:73B1183 4.0 21.1 1.0 C6 C:73B1183 4.0 22.6 1.0 O A:ASN77 4.2 22.1 1.0 CB A:ASN77 4.2 26.3 1.0 CB A:PRO181 4.2 32.4 1.0 C2 C:EDO1182 4.2 38.4 1.0 SD C:MET165 4.2 20.0 1.0 CG C:ASP161 4.3 28.4 1.0 C5 C:73B1183 4.5 20.8 1.0 O2 C:EDO1182 4.7 39.2 1.0 C A:ASN77 4.7 23.5 1.0 CD A:PRO181 4.7 29.4 1.0 CA A:ASN77 4.7 25.0 1.0 CE2 C:TRP97 4.8 17.9 1.0 CE C:MET165 4.8 19.4 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