Chlorine in PDB 5n21: Crystal Structure of the BCL6 Btb Domain in Complex with Pyrazolo- Pyrimidine Ligand

The structure of Crystal Structure of the BCL6 Btb Domain in Complex with Pyrazolo- Pyrimidine Ligand, PDB code: 5n21 was solved by G.Robb, A.Ferguson, D.Hargreaves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.83 / 1.58
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	30.400, 38.970, 54.930, 83.36, 75.39, 67.21
R / Rfree (%)	16.3 / 19.2

The binding sites of Chlorine atom in the Crystal Structure of the BCL6 Btb Domain in Complex with Pyrazolo- Pyrimidine Ligand (pdb code 5n21). 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 the BCL6 Btb Domain in Complex with Pyrazolo- Pyrimidine Ligand, PDB code: 5n21:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the BCL6 Btb Domain in Complex with Pyrazolo- Pyrimidine Ligand


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 the BCL6 Btb Domain in Complex with Pyrazolo- Pyrimidine Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:23.8 occ:1.00 O A:HOH319 3.1 21.2 1.0 N A:HIS116 3.2 19.9 1.0 C A:MET114 3.4 19.2 1.0 N A:VAL117 3.5 17.6 1.0 CB A:HIS116 3.5 23.2 1.0 CA A:MET114 3.5 14.0 1.0 CB A:MET114 3.6 15.3 1.0 O A:MET114 3.7 19.2 1.0 N A:GLU115 3.8 17.2 1.0 CA A:HIS116 3.8 21.1 1.0 CD2 A:HIS116 3.8 31.1 1.0 C20 A:8HN202 3.9 19.5 1.0 CG A:HIS116 3.9 28.2 1.0 CG2 A:VAL117 4.0 18.2 1.0 C A:HIS116 4.1 21.8 1.0 C A:GLU115 4.2 21.5 1.0 CB A:VAL117 4.5 18.1 1.0 C19 A:8HN202 4.5 17.9 1.0 CA A:GLU115 4.6 17.6 1.0 CG A:MET114 4.6 16.7 1.0 CA A:VAL117 4.6 15.9 1.0 O B:HOH382 4.6 36.0 1.0 O B:HOH349 4.6 34.0 1.0 O A:CYS53 4.8 15.9 1.0 CE2 A:PHE89 4.8 17.6 1.0 CE A:MET114 4.9 16.4 1.0 C21 A:8HN202 5.0 18.2 1.0 N A:MET114 5.0 15.0 1.0 NE2 A:HIS116 5.0 31.5 1.0 O2 A:8HN202 5.0 18.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the BCL6 Btb Domain in Complex with Pyrazolo- Pyrimidine Ligand


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 the BCL6 Btb Domain in Complex with Pyrazolo- Pyrimidine Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:22.3 occ:1.00 O B:HOH323 3.1 20.6 1.0 N B:HIS116 3.2 18.1 1.0 O A:HOH393 3.3 31.6 1.0 C B:MET114 3.4 19.6 1.0 N B:VAL117 3.5 15.5 1.0 CB B:HIS116 3.5 22.6 1.0 CA B:MET114 3.6 14.8 1.0 CB B:MET114 3.6 15.5 1.0 O B:MET114 3.7 17.6 1.0 CA B:HIS116 3.7 19.6 1.0 CD2 B:HIS116 3.8 31.2 1.0 N B:GLU115 3.8 18.0 1.0 CG2 B:VAL117 3.9 17.6 1.0 CG B:HIS116 4.0 28.0 1.0 C20 B:8HN202 4.0 17.4 1.0 C B:HIS116 4.1 19.5 1.0 C B:GLU115 4.2 21.7 1.0 CB B:VAL117 4.4 17.7 1.0 C19 B:8HN202 4.6 16.0 1.0 CA B:VAL117 4.6 13.9 1.0 CA B:GLU115 4.6 18.6 1.0 CG B:MET114 4.6 15.8 1.0 CE2 B:PHE89 4.7 16.3 1.0 O B:CYS53 4.8 15.9 1.0 CE B:MET114 4.8 15.0 1.0

W.Mccoull, R.D.Abrams, E.Anderson, K.Blades, P.Barton, M.Box, J.Burgess, K.Byth, Q.Cao, C.Chuaqui, R.J.Carbajo, T.Cheung, E.Code, A.D.Ferguson, S.Fillery, N.O.Fuller, E.Gangl, N.Gao, M.Grist, D.Hargreaves, M.R.Howard, J.Hu, P.D.Kemmitt, J.E.Nelson, N.O'connell, D.B.Prince, P.Raubo, P.B.Rawlins, G.R.Robb, J.Shi, M.J.Waring, D.Whittaker, M.Wylot, X.Zhu. Discovery of Pyrazolo[1,5-A]Pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors. J. Med. Chem. V. 60 4386 2017.
ISSN: ISSN 1520-4804
PubMed: 28485934
DOI: 10.1021/ACS.JMEDCHEM.7B00359