Chlorine in PDB 7zwy: Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 21

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 21, PDB code: 7zwy 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)	47.73 / 1.65
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.623, 67.623, 164.729, 90, 90, 120
R / Rfree (%)	16.3 / 18.4

The binding sites of Chlorine atom in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 21 (pdb code 7zwy). 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 21, PDB code: 7zwy:
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 21


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 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:50.4 occ:0.62 CL A:K6R201 0.0 50.4 0.6 C1 A:K6R201 1.7 38.7 0.6 N A:K6R201 2.6 36.1 0.6 C A:K6R201 2.7 29.6 0.6 C12 A:K6R201 3.0 24.0 0.6 N2 A:K6R201 3.6 22.6 0.6 CE1 A:TYR58 3.8 25.6 1.0 C2 A:K6R201 3.9 34.4 0.6 C4 A:K6R201 4.0 30.9 0.6 OH A:TYR58 4.4 35.9 1.0 C3 A:K6R201 4.4 32.8 0.6 CZ A:TYR58 4.5 31.6 1.0 CD1 A:TYR58 4.6 23.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 21


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 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:23.6 occ:0.81 O A:HOH425 3.2 42.0 1.0 O A:HOH392 3.3 32.8 1.0 N A:HIS116 3.5 25.8 1.0 CB A:HIS116 3.6 27.8 1.0 N A:VAL117 3.7 20.5 1.0 CB A:MET114 3.7 19.8 1.0 C A:MET114 3.8 23.8 1.0 CA A:MET114 3.9 18.5 1.0 ND1 A:HIS116 3.9 36.3 1.0 CA A:HIS116 3.9 25.1 1.0 CG2 A:VAL117 3.9 21.6 1.0 O A:MET114 4.0 22.5 1.0 N A:GLU115 4.0 24.3 1.0 CE2 A:PHE89 4.1 17.3 1.0 CG A:HIS116 4.2 33.0 1.0 C A:HIS116 4.3 25.7 1.0 CG A:MET114 4.5 22.2 1.0 C A:GLU115 4.5 28.0 1.0 CE A:MET114 4.5 22.2 1.0 CB A:VAL117 4.5 22.1 1.0 CZ A:PHE89 4.7 15.8 1.0 CA A:VAL117 4.7 19.8 1.0 O A:CYS53 4.8 22.3 1.0 CA A:GLU115 4.8 25.4 1.0 O A:HOH416 4.9 35.9 1.0

O.A.Pierrat, M.Liu, G.W.Collie, K.Shetty, M.J.Rodrigues, Y.V.Le Bihan, E.A.Gunnell, P.C.Mcandrew, M.Stubbs, M.G.Rowlands, N.Yahya, E.Shehu, R.Talbot, L.Pickard, B.R.Bellenie, K.J.Cheung, L.Drouin, P.Innocenti, H.Woodward, O.A.Davis, M.G.Lloyd, A.Varela, R.Huckvale, F.Broccatelli, M.Carter, D.Galiwango, A.Hayes, F.I.Raynaud, C.Bryant, S.Whittaker, O.W.Rossanese, S.Hoelder, R.Burke, R.L.M.Van Montfort. Discovering Cell-Active BCL6 Inhibitors: Effectively Combining Biochemical Hts with Multiple Biophysical Techniques, X-Ray Crystallography and Cell-Based Assays. Sci Rep V. 12 18633 2022.
ISSN: ESSN 2045-2322
PubMed: 36329085
DOI: 10.1038/S41598-022-23264-Z