Chlorine in PDB 5ad2: Bivalent Binding to Bet Bromodomains

The structure of Bivalent Binding to Bet Bromodomains, PDB code: 5ad2 was solved by M.J.Waring, H.Chen, A.A.Rabow, G.Walker, R.Bobby, S.Boiko, R.H.Bradbury, R.Callis, I.Dale, D.Daniels, L.Flavell, G.Holdgate, T.A.Jowitt, A.Kikhney, M.Mcalister, D.Ogg, J.Patel, P.Petteruti, G.R.Robb, M.Robers, N.Stratton, D.I.Svergun, W.Wang, D.Whittaker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.13 / 2.01
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.620, 59.620, 106.770, 90.00, 90.00, 90.00
R / Rfree (%)	17.95 / 23.63

The binding sites of Chlorine atom in the Bivalent Binding to Bet Bromodomains (pdb code 5ad2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Bivalent Binding to Bet Bromodomains, PDB code: 5ad2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Bivalent Binding to Bet Bromodomains


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bivalent Binding to Bet Bromodomains within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1169 b:19.0 occ:0.50 CL A:ETU1169 0.0 19.0 0.5 N A:ETU1169 1.2 16.2 0.5 C3 A:ETU1169 1.3 17.1 0.5 C23 A:ETU1169 1.3 13.9 0.5 C22 A:ETU1169 1.7 17.3 0.5 C2 A:ETU1169 2.5 15.4 0.5 N4 A:ETU1169 2.7 15.2 0.5 N5 A:ETU1169 2.7 16.4 0.5 C4 A:ETU1169 2.8 17.2 0.5 O B:PRO82 3.1 10.9 1.0 N6 A:ETU1169 3.2 14.9 0.5 O A:ETU1169 3.3 14.1 0.5 N1 A:ETU1169 3.4 17.4 0.5 C1 A:ETU1169 3.5 17.2 0.5 O B:HOH2048 3.7 11.6 1.0 CB B:PRO82 3.8 15.4 1.0 C21 A:ETU1169 3.9 16.8 0.5 N3 A:ETU1169 3.9 14.6 0.5 C B:PRO82 3.9 14.5 1.0 O B:HOH2047 3.9 30.3 1.0 CG2 B:VAL87 4.0 17.2 1.0 CE1 B:PHE83 4.1 16.2 1.0 CD1 B:ILE146 4.1 13.8 1.0 CD1 B:PHE83 4.3 16.1 1.0 CA B:PRO82 4.4 14.3 1.0 CZ B:PHE83 4.4 14.5 1.0 CG1 B:ILE146 4.4 17.2 1.0 C A:ETU1169 4.5 16.2 0.5 C18 A:ETU1169 4.5 17.8 0.5 O A:HOH2143 4.7 15.8 1.0 N B:PHE83 4.7 12.8 1.0 O B:HOH2070 4.8 20.6 1.0 C5 A:ETU1169 4.9 16.8 0.5 CG B:PHE83 4.9 14.0 1.0 O B:HOH2090 4.9 15.1 1.0 CE2 B:PHE83 4.9 16.4 1.0

Chlorine binding site 2 out of 2 in the Bivalent Binding to Bet Bromodomains


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bivalent Binding to Bet Bromodomains within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1169 b:18.1 occ:0.50 CL A:ETU1169 0.0 18.1 0.5 N A:ETU1169 1.1 11.4 0.5 C3 A:ETU1169 1.3 10.2 0.5 C23 A:ETU1169 1.3 11.6 0.5 C22 A:ETU1169 1.7 16.0 0.5 C2 A:ETU1169 2.5 11.4 0.5 C4 A:ETU1169 2.6 8.3 0.5 N5 A:ETU1169 2.7 14.8 0.5 N4 A:ETU1169 2.7 14.6 0.5 O A:PRO82 3.1 16.4 1.0 N6 A:ETU1169 3.2 13.3 0.5 O A:ETU1169 3.3 8.9 0.5 N1 A:ETU1169 3.5 12.2 0.5 C1 A:ETU1169 3.5 13.3 0.5 O A:HOH2057 3.7 14.3 1.0 C21 A:ETU1169 3.8 13.6 0.5 CB A:PRO82 3.9 15.5 1.0 CG2 A:VAL87 3.9 16.6 1.0 N3 A:ETU1169 3.9 13.6 0.5 C A:PRO82 3.9 16.8 1.0 O A:HOH2058 4.1 23.8 1.0 CD1 A:ILE146 4.1 16.9 1.0 CE1 A:PHE83 4.3 12.1 1.0 CA A:PRO82 4.4 14.3 1.0 C18 A:ETU1169 4.4 15.8 0.5 CD1 A:PHE83 4.5 13.2 1.0 CG1 A:ILE146 4.5 19.1 1.0 O A:HOH2094 4.6 21.3 1.0 O A:HOH2086 4.6 15.1 1.0 C A:ETU1169 4.6 13.7 0.5 CZ A:PHE83 4.7 11.4 1.0 N A:PHE83 4.8 13.8 1.0 C5 A:ETU1169 4.9 13.5 0.5

M.J.Waring, H.Chen, A.A.Rabow, G.Walker, R.Bobby, S.Boiko, R.H.Bradbury, R.Callis, E.Clark, I.Dale, D.L.Daniels, A.Dulak, L.Flavell, G.Holdgate, T.A.Jowitt, A.Kikhney, M.Mcalister, D.Ogg, J.Patel, P.Petteruti, G.R.Robb, M.B.Robers, S.Saif, N.Stratton, D.I.Svergun, W.Wang, D.Whittaker, D.M.Wilson, Y.Yao. Potent and Selective Bivalent Inhibitors of Bet Bromodomains Nat.Chem.Biol. V. 12 1097 2016.
ISSN: ISSN 1552-4450
PubMed: 27775716
DOI: 10.1038/NCHEMBIO.2210