Fluorine in PDB 7q7r: 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: 7q7r was solved by 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)	33.97 / 1.70
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.515, 67.515, 166.921, 90, 90, 120
R / Rfree (%)	19.4 / 20.6

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

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 1 (pdb code 7q7r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 1, PDB code: 7q7r:
Jump to Fluorine binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F201 b:37.3 occ:0.86 F1 A:9IH201 0.0 37.3 0.9 C A:9IH201 1.4 35.3 0.9 F A:9IH201 2.1 34.4 0.9 C1 A:9IH201 2.3 35.1 0.9 C2 A:9IH201 2.4 34.7 0.9 O A:9IH201 3.0 35.1 0.9 C3 A:9IH201 3.0 33.9 0.9 O A:HOH444 3.1 51.2 1.0 O A:HOH374 3.2 42.9 1.0 C4 A:9IH201 3.4 34.2 0.9 O A:HOH391 3.7 66.8 1.0 N A:9IH201 3.7 34.7 0.9 CE2 A:PHE89 3.9 30.9 1.0 C20 A:9IH201 4.0 35.2 0.9 CZ A:PHE89 4.1 30.9 1.0 C6 A:9IH201 4.3 34.7 0.9 C5 A:9IH201 4.3 33.7 0.9 O A:HOH351 4.6 45.4 1.0 O A:CYS53 4.7 31.0 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 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:F201 b:34.4 occ:0.86 F A:9IH201 0.0 34.4 0.9 C A:9IH201 1.4 35.3 0.9 F1 A:9IH201 2.1 37.3 0.9 C1 A:9IH201 2.3 35.1 0.9 C2 A:9IH201 2.5 34.7 0.9 C3 A:9IH201 2.8 33.9 0.9 O A:CYS53 2.9 31.0 1.0 N A:9IH201 3.2 34.7 0.9 CA A:CYS53 3.2 27.7 1.0 CB A:CYS53 3.3 27.7 1.0 C A:CYS53 3.5 29.2 1.0 O A:9IH201 3.6 35.1 0.9 SG A:CYS53 3.8 28.4 1.0 C4 A:9IH201 3.9 34.2 0.9 CE2 A:PHE89 3.9 30.9 1.0 CE A:MET114 3.9 32.2 1.0 C6 A:9IH201 4.0 34.7 0.9 C20 A:9IH201 4.2 35.2 0.9 C5 A:9IH201 4.3 33.7 0.9 N A:CYS53 4.6 26.9 1.0 O A:HOH374 4.6 42.9 1.0 O A:ALA52 4.7 28.6 1.0 CZ A:PHE89 4.7 30.9 1.0 CD2 A:PHE89 4.7 29.9 1.0 N A:SER54 4.7 28.3 1.0 CG A:MET114 4.9 33.5 1.0 O A:HOH444 5.0 51.2 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