Bromine in PDB 6gn1: Crystal Structure of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Pik-75

All present enzymatic activity of Crystal Structure of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Pik-75:
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Pik-75, PDB code: 6gn1 was solved by R.Tesch, C.Becker, M.P.Mueller, C.M.R.Sant'anna, C.A.M.Fraga, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.30 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	67.630, 119.500, 67.480, 90.00, 102.49, 90.00
R / Rfree (%)	22.2 / 25.9

The structure of Crystal Structure of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Pik-75 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Pik-75 (pdb code 6gn1). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Pik-75, PDB code: 6gn1:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Pik-75


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Pik-75 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br502 b:62.0 occ:1.00 BR2 B:F4N502 0.0 62.0 1.0 C24 B:F4N502 1.9 62.3 1.0 C25 B:F4N502 2.8 60.0 1.0 C23 B:F4N502 2.9 57.5 1.0 N8 B:F4N502 3.3 59.4 1.0 O22 B:F4N502 3.5 63.9 1.0 C4 B:F4N502 3.6 51.1 1.0 O21 B:F4N502 3.7 64.1 1.0 CD1 B:LEU132 4.0 41.9 1.0 CD B:LYS85 4.0 47.5 1.0 C3 B:F4N502 4.1 49.4 1.0 C26 B:F4N502 4.1 59.9 1.0 N18 B:F4N502 4.1 58.4 1.0 C5 B:F4N502 4.2 48.2 1.0 CB B:CYS199 4.4 49.5 1.0 O B:HOH609 4.4 64.0 1.0 SG B:CYS199 4.5 55.4 1.0 N B:ASP200 4.5 46.3 1.0 C19 B:F4N502 4.6 58.2 1.0 CB B:LYS85 4.7 45.9 1.0 NZ B:LYS85 4.7 57.4 1.0 CE B:LYS85 4.9 55.0 1.0 CG B:LYS85 4.9 46.1 1.0 CA B:ASP200 4.9 44.1 1.0 C2 B:F4N502 5.0 49.9 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Pik-75


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Glycogen Synthase Kinase-3 Beta (GSK3B) in Complex with Pik-75 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br502 b:64.3 occ:1.00 BR2 A:F4N502 0.0 64.3 1.0 C24 A:F4N502 1.9 62.0 1.0 C25 A:F4N502 2.9 57.2 1.0 C23 A:F4N502 2.9 57.9 1.0 N8 A:F4N502 3.3 45.5 1.0 O22 A:F4N502 3.5 50.5 1.0 C4 A:F4N502 3.6 38.6 1.0 O21 A:F4N502 3.8 50.1 1.0 C3 A:F4N502 4.0 38.2 1.0 CD A:LYS85 4.0 39.8 1.0 CD1 A:LEU132 4.1 39.1 1.0 C5 A:F4N502 4.1 41.3 1.0 N18 A:F4N502 4.2 60.7 1.0 C26 A:F4N502 4.2 59.1 1.0 CB A:CYS199 4.3 42.6 1.0 SG A:CYS199 4.4 48.7 1.0 N A:ASP200 4.5 42.2 1.0 C19 A:F4N502 4.7 61.2 1.0 NZ A:LYS85 4.7 57.1 1.0 CB A:LYS85 4.8 40.4 1.0 C2 A:F4N502 4.8 40.6 1.0 CE A:LYS85 4.9 53.1 1.0 CA A:ASP200 4.9 39.5 1.0 CG A:LYS85 4.9 41.2 1.0 C6 A:F4N502 5.0 43.5 1.0

R.Tesch, C.Becker, M.P.Muller, M.E.Beck, L.Quambusch, M.Getlik, J.Lategahn, N.Uhlenbrock, F.N.Costa, M.D.Poleto, P.S.M.Pinheiro, D.A.Rodrigues, C.M.R.Sant'anna, F.F.Ferreira, H.Verli, C.A.M.Fraga, D.Rauh. An Unusual Intramolecular Halogen Bond Guides Conformational Selection. Angew. Chem. Int. Ed. Engl. V. 57 9970 2018.
ISSN: ESSN 1521-3773
PubMed: 29873877
DOI: 10.1002/ANIE.201804917