Fluorine in PDB 7zwz: Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 22

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 22, PDB code: 7zwz 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)	47.76 / 1.40
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.526, 67.526, 165.525, 90, 90, 120
R / Rfree (%)	16.8 / 17.5

The binding sites of Fluorine atom in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 22 (pdb code 7zwz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 22, PDB code: 7zwz:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 22


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 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:17.7 occ:0.54 F A:K6I201 0.0 17.7 0.5 C9 A:K6I201 1.3 17.3 0.5 C8 A:K6I201 2.3 18.3 0.5 C10 A:K6I201 2.3 13.8 0.5 N4 A:K6I201 2.7 18.9 0.5 O A:MET51 3.2 17.9 1.0 CA A:ALA52 3.4 16.0 1.0 C11 A:K6I201 3.6 18.7 0.5 C13 A:K6I201 3.6 22.2 0.5 C A:MET51 3.7 16.6 1.0 CD1 A:TYR58 3.8 19.8 1.0 N A:ALA52 3.8 14.7 1.0 C7 A:K6I201 4.0 24.6 0.5 CE1 A:TYR58 4.1 20.8 1.0 C12 A:K6I201 4.1 21.6 0.5 CB A:ALA52 4.2 17.0 1.0 C A:ALA52 4.4 18.2 1.0 CB A:MET51 4.5 19.7 1.0 O A:ALA52 4.6 19.6 1.0 CA A:MET51 4.8 15.8 1.0 C6 A:K6I201 4.8 21.6 0.5 O1 A:K6I201 4.8 27.8 0.5 CG A:TYR58 4.9 18.8 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