Fluorine in PDB 7zws: Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 13

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 13, PDB code: 7zws 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)	20.39 / 1.53
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.11, 67.11, 164.38, 90, 90, 120
R / Rfree (%)	16.3 / 17.8

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 13 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 13 (pdb code 7zws). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 13, PDB code: 7zws:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 13


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 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:25.0 occ:0.58 F1 A:K5I201 0.0 25.0 0.6 C A:K5I201 1.3 28.4 0.6 F A:K5I201 2.1 32.6 0.6 F2 A:K5I201 2.1 26.5 0.6 C1 A:K5I201 2.3 24.9 0.6 C2 A:K5I201 3.1 27.3 0.6 C18 A:K5I201 3.1 28.5 0.6 C9 A:K5I201 3.4 24.5 0.6 N1 A:K5I201 3.5 28.8 0.6 C3 A:K5I201 4.4 31.1 0.6 C4 A:K5I201 4.6 26.7 0.6 CE1 A:TYR58 4.7 30.0 1.0 CD1 A:TYR58 4.9 26.9 1.0 N A:K5I201 5.0 28.7 0.6

Fluorine binding site 2 out of 3 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 13


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 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:26.5 occ:0.58 F2 A:K5I201 0.0 26.5 0.6 C A:K5I201 1.3 28.4 0.6 F1 A:K5I201 2.1 25.0 0.6 F A:K5I201 2.1 32.6 0.6 C1 A:K5I201 2.3 24.9 0.6 C9 A:K5I201 2.7 24.5 0.6 O A:MET51 3.3 19.8 1.0 C2 A:K5I201 3.6 27.3 0.6 C A:MET51 3.8 18.3 1.0 CA A:ALA52 3.8 16.1 1.0 CD1 A:TYR58 3.9 26.9 1.0 N A:ALA52 3.9 15.7 1.0 C4 A:K5I201 4.1 26.7 0.6 C18 A:K5I201 4.2 28.5 0.6 CE1 A:TYR58 4.2 30.0 1.0 CB A:MET51 4.4 19.7 1.0 CB A:ALA52 4.6 17.3 1.0 CA A:MET51 4.7 17.1 1.0 C3 A:K5I201 4.7 31.1 0.6 CG A:TYR58 4.7 24.5 1.0 C A:ALA52 4.8 19.3 1.0 N1 A:K5I201 4.9 28.8 0.6 N A:K5I201 4.9 28.7 0.6 C5 A:K5I201 5.0 26.6 0.6

Fluorine binding site 3 out of 3 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 13


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:32.6 occ:0.58 F A:K5I201 0.0 32.6 0.6 C A:K5I201 1.3 28.4 0.6 F1 A:K5I201 2.1 25.0 0.6 F2 A:K5I201 2.1 26.5 0.6 C1 A:K5I201 2.3 24.9 0.6 CE1 A:TYR58 2.8 30.0 1.0 C18 A:K5I201 2.8 28.5 0.6 C2 A:K5I201 2.9 27.3 0.6 CD1 A:TYR58 3.1 26.9 1.0 N1 A:K5I201 3.2 28.8 0.6 C9 A:K5I201 3.5 24.5 0.6 CZ A:TYR58 3.8 39.9 1.0 C3 A:K5I201 4.2 31.1 0.6 OH A:TYR58 4.3 52.1 1.0 CG A:TYR58 4.3 24.5 1.0 C4 A:K5I201 4.6 26.7 0.6 CE2 A:TYR58 4.8 31.3 1.0 N A:K5I201 4.9 28.7 0.6 O A:MET51 4.9 19.8 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