Chlorine in PDB 7q7s: Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 4

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 4, PDB code: 7q7s was solved by G.W.Collie, 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)	47.57 / 1.44
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.2, 67.2, 165.142, 90, 90, 120
R / Rfree (%)	18.4 / 20

The binding sites of Chlorine atom in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 4 (pdb code 7q7s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 4, PDB code: 7q7s:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:18.7 occ:0.56 CL A:97S201 0.0 18.7 0.6 C16 A:97S201 1.7 17.8 0.9 N3 A:97S201 2.6 18.1 0.9 C17 A:97S201 2.7 15.7 0.9 C18 A:97S201 3.0 14.2 0.9 N4 A:97S201 3.6 14.2 0.9 CE1 A:TYR58 3.7 19.6 1.0 OH A:TYR58 3.8 25.7 1.0 C15 A:97S201 3.8 18.3 0.9 CZ A:TYR58 3.8 22.4 1.0 C13 A:97S201 4.0 16.5 0.9 O A:HOH381 4.2 36.5 1.0 C14 A:97S201 4.4 17.8 0.9 CD1 A:TYR58 4.4 17.8 1.0 CE2 A:TYR58 4.8 21.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl207 b:23.8 occ:0.43 CE1 A:HIS116 0.2 29.9 0.6 ND1 A:HIS116 1.3 29.3 0.6 NE2 A:HIS116 1.4 29.8 0.6 CG A:HIS116 2.1 27.2 0.6 CD2 A:HIS116 2.2 28.2 0.6 O A:HOH357 3.3 21.9 1.0 CB A:HIS116 3.6 24.4 0.6 CB A:MET114 3.6 15.9 1.0 CB A:HIS116 3.7 24.6 0.4 C12 A:97S201 3.7 17.6 0.9 N A:VAL117 3.7 20.0 1.0 CG2 A:VAL117 3.7 18.6 1.0 N A:HIS116 3.8 22.8 0.4 C A:MET114 3.9 18.4 1.0 CA A:MET114 3.9 16.2 1.0 N A:HIS116 3.9 22.8 0.6 O A:HOH307 3.9 32.5 1.0 O A:MET114 4.0 18.1 1.0 CD2 A:HIS116 4.1 29.8 0.4 CE2 A:PHE89 4.1 13.1 1.0 CA A:HIS116 4.1 22.9 0.6 CA A:HIS116 4.2 22.9 0.4 CG A:HIS116 4.2 28.2 0.4 N A:GLU115 4.3 20.1 1.0 CE A:MET114 4.3 15.8 1.0 C A:HIS116 4.4 21.6 0.6 C A:HIS116 4.4 21.6 0.4 CG A:MET114 4.4 17.1 1.0 CB A:VAL117 4.4 18.1 1.0 CZ A:PHE89 4.5 13.2 1.0 CA A:VAL117 4.7 18.1 1.0 O A:CYS53 4.7 13.1 1.0 C A:GLU115 4.8 23.0 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl208 b:49.0 occ:0.76 N A:SER70 3.3 17.7 1.0 OG A:SER70 3.4 21.9 0.5 CD2 A:LEU69 3.8 21.7 1.0 O A:HOH411 3.8 51.8 1.0 N A:VAL71 3.9 16.1 1.0 CA A:LEU69 3.9 19.1 1.0 C A:LEU69 4.1 18.8 1.0 CB A:LEU69 4.1 19.5 1.0 CA A:SER70 4.1 17.4 0.5 CA A:SER70 4.2 17.5 0.5 CB A:SER70 4.2 19.3 0.5 CB A:SER70 4.3 19.8 0.5 C A:SER70 4.4 16.6 1.0 O A:HOH352 4.6 38.6 1.0 CG A:LEU69 4.6 21.1 1.0 CB A:VAL71 4.6 18.8 1.0 O A:VAL71 4.6 17.5 1.0 OG A:SER70 4.7 21.1 0.5 CG2 A:VAL71 4.7 19.9 1.0 CA A:VAL71 4.8 16.7 1.0

O.A.Davis, K.J.Cheung, A.Brennan, M.G.Lloyd, M.J.Rodrigues, O.A.Pierrat, G.W.Collie, Y.V.Le Bihan, R.Huckvale, A.C.Harnden, A.Varela, M.D.Bright, P.Eve, A.Hayes, A.T.Henley, M.D.Carter, P.C.Mcandrew, R.Talbot, R.Burke, R.L.M.Van Montfort, F.I.Raynaud, O.W.Rossanese, M.Meniconi, B.R.Bellenie, S.Hoelder. Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors. J.Med.Chem. V. 65 8169 2022.
ISSN: ISSN 0022-2623
PubMed: 35657291
DOI: 10.1021/ACS.JMEDCHEM.1C02174