Chlorine in PDB 6tom: Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 1

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 1, PDB code: 6tom was solved by M.J.Rodrigues, 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)	18.42 / 1.90
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.279, 67.279, 166.379, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 21.8

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 1 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 1 (pdb code 6tom). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 1, PDB code: 6tom:

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


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:64.1 occ:0.75 CL A:NQZ201 0.0 64.1 0.8 C22 A:NQZ201 1.7 62.7 0.8 C23 A:NQZ201 2.7 62.7 0.8 C8 A:NQZ201 2.7 62.5 0.8 O A:MET51 2.9 39.4 1.0 N2 A:NQZ201 3.0 61.7 0.8 C A:MET51 3.2 38.1 1.0 CD1 A:TYR58 3.3 43.5 1.0 CA A:ALA52 3.4 33.9 1.0 N A:ALA52 3.4 34.0 1.0 CE1 A:TYR58 3.6 44.6 1.0 CB A:MET51 3.8 35.8 1.0 N1 A:NQZ201 4.0 64.2 0.8 N5 A:NQZ201 4.0 65.3 0.8 CA A:MET51 4.2 33.0 1.0 CB A:ALA52 4.3 34.1 1.0 C9 A:NQZ201 4.3 58.9 0.8 C7 A:NQZ201 4.4 66.5 0.8 C A:ALA52 4.5 36.6 1.0 CG A:TYR58 4.6 42.1 1.0 O A:ALA52 4.8 35.4 1.0 CZ A:TYR58 4.9 52.2 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