Fluorine in PDB 7qk0: Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12A

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12A, PDB code: 7qk0 was solved by E.A.Gunnell, 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)	40.16 / 1.96
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.839, 66.839, 167.279, 90, 90, 120
R / Rfree (%)	20.1 / 22

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12A 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 12A (pdb code 7qk0). 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 12A, PDB code: 7qk0:
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 12A


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 12A within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:29.4 occ:0.97 F1 A:EBL201 0.0 29.4 1.0 C A:EBL201 1.4 29.9 1.0 F A:EBL201 2.1 30.6 1.0 C1 A:EBL201 2.3 29.8 1.0 C2 A:EBL201 2.4 29.9 1.0 C3 A:EBL201 2.8 29.6 1.0 O A:CYS53 3.0 29.5 1.0 N A:EBL201 3.2 30.4 1.0 CA A:CYS53 3.2 29.5 1.0 CB A:CYS53 3.3 29.9 1.0 C A:CYS53 3.5 29.6 1.0 O A:EBL201 3.6 31.0 1.0 C4 A:EBL201 3.8 29.8 1.0 CE2 A:PHE89 3.9 36.3 1.0 SG A:CYS53 3.9 32.0 1.0 CE A:MET114 4.0 31.9 1.0 C6 A:EBL201 4.1 31.4 1.0 C24 A:EBL201 4.3 31.9 1.0 C5 A:EBL201 4.3 29.4 1.0 CZ A:PHE89 4.5 35.8 1.0 N A:CYS53 4.5 29.3 1.0 O A:ALA52 4.6 29.8 1.0 N A:SER54 4.7 30.0 1.0 O A:HOH347 4.7 40.1 1.0 CD2 A:PHE89 4.8 35.3 1.0 CG A:MET114 4.9 32.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12A


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 12A within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:30.6 occ:0.97 F A:EBL201 0.0 30.6 1.0 C A:EBL201 1.4 29.9 1.0 F1 A:EBL201 2.1 29.4 1.0 C1 A:EBL201 2.3 29.8 1.0 C2 A:EBL201 2.4 29.9 1.0 O A:EBL201 2.9 31.0 1.0 C3 A:EBL201 3.0 29.6 1.0 O A:HOH396 3.2 42.2 1.0 O A:HOH347 3.3 40.1 1.0 C4 A:EBL201 3.3 29.8 1.0 N A:EBL201 3.6 30.4 1.0 C24 A:EBL201 4.0 31.9 1.0 CE2 A:PHE89 4.0 36.3 1.0 CZ A:PHE89 4.1 35.8 1.0 C5 A:EBL201 4.2 29.4 1.0 C6 A:EBL201 4.2 31.4 1.0 O A:HOH342 4.5 34.8 1.0 O A:CYS53 4.8 29.5 1.0

R.Huckvale, A.C.Harnden, K.J.Cheung, O.A.Pierrat, R.Talbot, G.M.Box, A.T.Henley, A.K.De Haven Brandon, A.E.Hallsworth, M.D.Bright, H.A.Akpinar, D.S.J.Miller, D.Tarantino, S.Gowan, A.Hayes, E.A.Gunnell, A.Brennan, O.A.Davis, L.D.Johnson, S.De Klerk, C.Mcandrew, Y.V.Le Bihan, M.Meniconi, R.Burke, V.Kirkin, R.L.M.Van Montfort, F.I.Raynaud, O.W.Rossanese, B.R.Bellenie, S.Hoelder. Improved Binding Affinity and Pharmacokinetics Enable Sustained Degradation of BCL6 in Vivo . J.Med.Chem. V. 65 8191 2022.
ISSN: ISSN 0022-2623
PubMed: 35653645
DOI: 10.1021/ACS.JMEDCHEM.1C02175