Fluorine in PDB 6tcu: Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Ligand 1

All present enzymatic activity of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Ligand 1:
2.7.11.1; 2.7.11.26;

The structure of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Ligand 1, PDB code: 6tcu was solved by A.Lammens, S.Krapp, R.Buonfiglio, R.Ombrato, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.65 / 2.14
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	84.783, 107.851, 104.226, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 24

The binding sites of Fluorine atom in the Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Ligand 1 (pdb code 6tcu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Ligand 1, PDB code: 6tcu:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Ligand 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Ligand 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:59.9 occ:1.00 F1 A:N1Q401 0.0 59.9 1.0 C20 A:N1Q401 1.3 56.0 1.0 C19 A:N1Q401 2.3 51.0 1.0 C15 A:N1Q401 2.4 54.5 1.0 F A:N1Q401 2.7 52.9 1.0 C12 A:N1Q401 2.9 55.2 1.0 C11 A:N1Q401 3.0 64.0 1.0 CG2 A:VAL70 3.6 70.4 1.0 C18 A:N1Q401 3.6 52.4 1.0 CG1 A:VAL70 3.6 58.5 1.0 C16 A:N1Q401 3.6 53.5 1.0 CB A:LYS85 3.7 54.0 1.0 CG A:LYS85 3.8 55.3 1.0 CD A:LYS85 3.9 60.6 1.0 C13 A:N1Q401 4.1 54.1 1.0 C17 A:N1Q401 4.1 50.2 1.0 C10 A:N1Q401 4.2 52.9 1.0 CB A:VAL70 4.3 62.0 1.0 CD1 A:LEU132 4.3 57.6 1.0 CA A:LYS85 4.5 52.7 1.0 N A:LYS85 4.9 55.8 1.0 CE A:LYS85 4.9 60.7 1.0

Fluorine binding site 2 out of 2 in the Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Ligand 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Ligand 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:52.9 occ:1.00 F A:N1Q401 0.0 52.9 1.0 C19 A:N1Q401 1.4 51.0 1.0 C20 A:N1Q401 2.4 56.0 1.0 C18 A:N1Q401 2.4 52.4 1.0 F1 A:N1Q401 2.7 59.9 1.0 CD A:LYS85 3.3 60.6 1.0 NZ A:LYS85 3.4 63.2 1.0 CG2 A:VAL70 3.4 70.4 1.0 CE A:LYS85 3.4 60.7 1.0 CZ A:PHE67 3.5 67.3 1.0 CG A:LYS85 3.5 55.3 1.0 C17 A:N1Q401 3.6 50.2 1.0 C15 A:N1Q401 3.6 54.5 1.0 CE2 A:PHE67 3.7 70.1 1.0 CE1 A:PHE67 3.8 66.2 1.0 OD1 A:ASP200 4.1 58.1 1.0 C16 A:N1Q401 4.1 53.5 1.0 CD2 A:PHE67 4.3 67.4 1.0 CB A:LYS85 4.4 54.0 1.0 CD1 A:PHE67 4.4 67.8 1.0 CG A:ASP200 4.6 56.3 1.0 O A:HOH577 4.6 70.0 1.0 CG A:PHE67 4.7 69.9 1.0 CB A:VAL70 4.8 62.0 1.0 C12 A:N1Q401 4.9 55.2 1.0 CG1 A:VAL70 5.0 58.5 1.0

F.Prati, R.Buonfiglio, G.Furlotti, C.Cavarischia, G.Mangano, R.Picollo, L.Oggianu, A.Di Matteo, S.Olivieri, G.Bovi, P.F.Porceddu, A.Reggiani, B.Garrone, F.P.Di Giorgio, R.Ombrato. Optimization of Indazole-Based Gsk-3 Inhibitors with Mitigated Herg Issue Andin Vivoactivity in A Mood Disorder Model. Acs Med.Chem.Lett. V. 11 825 2020.
ISSN: ISSN 1948-5875
PubMed: 32435391
DOI: 10.1021/ACSMEDCHEMLETT.9B00633