Bromine in PDB 3zrl: Identification of 2-(4-Pyridyl)Thienopyridinones As Gsk-3BETA Inhibitors

All present enzymatic activity of Identification of 2-(4-Pyridyl)Thienopyridinones As Gsk-3BETA Inhibitors:
2.7.11.26;

The structure of Identification of 2-(4-Pyridyl)Thienopyridinones As Gsk-3BETA Inhibitors, PDB code: 3zrl was solved by G.Gentile, G.Bernasconi, A.Pozzan, G.Merlo, P.Marzorati, P.Bamborough, B.Bax, A.Bridges, C.Brough, P.Carter, G.Cutler, M.Neu, M.Takada, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.48
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	153.231, 153.231, 201.729, 90.00, 90.00, 120.00
R / Rfree (%)	18.532 / 24.916

The binding sites of Bromine atom in the Identification of 2-(4-Pyridyl)Thienopyridinones As Gsk-3BETA Inhibitors (pdb code 3zrl). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Identification of 2-(4-Pyridyl)Thienopyridinones As Gsk-3BETA Inhibitors, PDB code: 3zrl:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Identification of 2-(4-Pyridyl)Thienopyridinones As Gsk-3BETA Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Identification of 2-(4-Pyridyl)Thienopyridinones As Gsk-3BETA Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1390 b:68.4 occ:1.00 BR1 A:ZRL1390 0.0 68.4 1.0 C2 A:ZRL1390 1.9 49.2 1.0 C11 A:ZRL1390 2.8 48.6 1.0 C3 A:ZRL1390 2.9 47.5 1.0 S10 A:ZRL1390 3.2 44.6 1.0 CA A:GLY63 4.0 51.1 1.0 C7 A:ZRL1390 4.1 49.0 1.0 N4 A:ZRL1390 4.1 50.8 1.0 CZ A:PHE67 4.2 56.9 1.0 CG2 A:VAL70 4.4 44.9 1.0 CE2 A:PHE67 4.5 54.5 1.0 O A:HOH2036 4.5 51.5 1.0 C5 A:ZRL1390 4.7 49.3 1.0 CB A:VAL70 4.8 46.5 1.0 C9 A:ZRL1390 4.8 47.1 1.0 C A:GLY63 4.9 51.6 1.0 N A:GLY63 4.9 51.3 1.0 O A:ILE62 5.0 51.9 1.0

Bromine binding site 2 out of 2 in the Identification of 2-(4-Pyridyl)Thienopyridinones As Gsk-3BETA Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Identification of 2-(4-Pyridyl)Thienopyridinones As Gsk-3BETA Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1390 b:65.3 occ:1.00 BR1 B:ZRL1390 0.0 65.3 1.0 C2 B:ZRL1390 1.9 49.4 1.0 C3 B:ZRL1390 2.8 47.7 1.0 C11 B:ZRL1390 2.8 48.3 1.0 S10 B:ZRL1390 3.3 47.7 1.0 CZ B:PHE67 3.9 48.8 1.0 CE1 B:PHE67 4.0 47.6 1.0 C3 B:GOL1389 4.1 66.6 1.0 N4 B:ZRL1390 4.1 49.1 1.0 C7 B:ZRL1390 4.2 50.0 1.0 CA B:GLY63 4.2 57.9 1.0 CG2 B:VAL70 4.3 46.0 1.0 C1 B:GOL1389 4.3 68.2 1.0 O B:HOH2096 4.4 59.5 1.0 O1 B:GOL1389 4.6 65.7 1.0 C B:GLY63 4.7 57.0 1.0 C2 B:GOL1389 4.7 68.0 1.0 C5 B:ZRL1390 4.7 50.2 1.0 O3 B:GOL1389 4.8 58.7 1.0 N B:ASN64 4.9 56.0 1.0 CB B:VAL70 4.9 47.5 1.0 C9 B:ZRL1390 4.9 47.4 1.0 O B:ASN64 4.9 54.5 1.0 CE2 B:PHE67 5.0 45.8 1.0

G.Gentile, G.Bernasconi, A.Pozzan, G.Merlo, P.Marzorati, P.Bamborough, B.Bax, A.Bridges, C.Brough, P.Carter, G.Cutler, M.Neu, M.Takada. Identification of 2-(4-Pyridyl)Thienopyridinones As Gsk-3BETA Inhibitors. Bioorg.Med.Chem.Lett. V. 21 4823 2011.
ISSN: ISSN 0960-894X
PubMed: 21764580
DOI: 10.1016/J.BMCL.2011.06.050