Chlorine in PDB 6tog: Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 5

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 5, PDB code: 6tog was solved by K.Shetty, Y.-V.Le Bihan, R.L.M.Van Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.15 / 1.69
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.329, 67.329, 154.395, 90.00, 90.00, 120.00
R / Rfree (%)	23.1 / 25

The binding sites of Chlorine atom in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 5 (pdb code 6tog). 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 BCL6 Btb Domain in Complex with Compound 5, PDB code: 6tog:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 5


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 BCL6 Btb Domain in Complex with Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:49.5 occ:0.92 CL A:NQH201 0.0 49.5 0.9 C A:NQH201 1.7 40.5 0.9 N A:NQH201 2.6 42.7 0.9 C4 A:NQH201 2.7 34.4 0.9 C5 A:NQH201 3.0 32.8 0.9 CE1 A:TYR58 3.6 38.4 1.0 OH A:TYR58 3.7 50.8 1.0 N1 A:NQH201 3.7 32.1 0.9 C1 A:NQH201 3.8 37.9 0.9 CZ A:TYR58 3.8 48.8 1.0 C3 A:NQH201 3.9 32.6 0.9 C2 A:NQH201 4.4 34.1 0.9 CD1 A:TYR58 4.4 35.5 1.0 CE2 A:TYR58 4.8 39.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 5


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 BCL6 Btb Domain in Complex with Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:31.5 occ:0.85 CB A:HIS116 3.6 40.5 1.0 N A:HIS116 3.7 39.5 1.0 CB A:MET114 3.7 35.2 1.0 C A:MET114 3.8 41.1 1.0 N A:VAL117 3.8 37.0 1.0 CG2 A:VAL117 3.9 37.7 1.0 CA A:MET114 3.9 33.5 1.0 CE2 A:PHE89 4.0 27.8 1.0 O A:MET114 4.0 42.1 1.0 CA A:HIS116 4.0 38.9 1.0 N A:GLU115 4.2 39.6 1.0 CD2 A:HIS116 4.2 46.2 1.0 CG A:MET114 4.2 37.8 1.0 CG A:HIS116 4.3 44.1 1.0 C A:HIS116 4.4 40.2 1.0 CZ A:PHE89 4.5 24.2 1.0 O A:CYS53 4.6 33.8 1.0 CB A:VAL117 4.7 39.0 1.0 C A:GLU115 4.7 40.9 1.0 CE A:MET114 4.7 36.6 1.0 CA A:VAL117 4.8 36.2 1.0 CA A:GLU115 5.0 38.6 1.0 CD2 A:PHE89 5.0 27.1 1.0

B.R.Bellenie, K.J.Cheung, A.Varela, O.A.Pierrat, G.W.Collie, G.M.Box, M.D.Bright, S.Gowan, A.Hayes, M.J.Rodrigues, K.N.Shetty, M.Carter, O.A.Davis, A.T.Henley, P.Innocenti, L.D.Johnson, M.Liu, S.De Klerk, Y.V.Le Bihan, M.G.Lloyd, P.C.Mcandrew, E.Shehu, R.Talbot, H.L.Woodward, R.Burke, V.Kirkin, R.L.M.Van Montfort, F.I.Raynaud, O.W.Rossanese, S.Hoelder. Achievingin Vivotarget Depletion Through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32275432
DOI: 10.1021/ACS.JMEDCHEM.9B02076