Potassium in PDB 4j1r: Crystal Structure of GSK3B in Complex with Inhibitor 15R

All present enzymatic activity of Crystal Structure of GSK3B in Complex with Inhibitor 15R:
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of GSK3B in Complex with Inhibitor 15R, PDB code: 4j1r was solved by C.Zhan, Y.Wang, J.Wach, P.Sheehan, C.Zhong, R.Harris, Y.Patskovsky, J.Bishop, S.Haggarty, A.Ramek, K.Berry, C.O'herin, A.N.Koehler, A.W.Hung, D.W.Young, S.C.Almo, New York Structural Genomics Research Consortium(Nysgrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.96 / 2.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	67.516, 67.441, 116.422, 90.13, 90.08, 81.11
R / Rfree (%)	17.3 / 19.3

The binding sites of Potassium atom in the Crystal Structure of GSK3B in Complex with Inhibitor 15R (pdb code 4j1r). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 4 binding sites of Potassium where determined in the Crystal Structure of GSK3B in Complex with Inhibitor 15R, PDB code: 4j1r:
Jump to Potassium binding site number: 1; 2; 3; 4;

Potassium binding site 1 out of 4 in the Crystal Structure of GSK3B in Complex with Inhibitor 15R


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Crystal Structure of GSK3B in Complex with Inhibitor 15R within 5.0Å range: probe atom residue distance (Å) B Occ A:K503 b:69.0 occ:1.00 OG1 A:THR43 3.5 44.8 1.0 O A:VAL41 3.8 48.3 1.0 O A:PHE115 3.9 64.4 1.0 N A:THR43 3.9 46.8 1.0 CA A:ALA42 4.3 47.8 1.0 CB A:THR43 4.4 38.6 1.0 CA A:PHE116 4.4 46.2 1.0 CD2 A:TYR117 4.4 50.7 1.0 C A:ALA42 4.4 40.1 1.0 C A:VAL41 4.6 50.2 1.0 CE2 A:TYR117 4.6 53.1 1.0 CA A:THR43 4.7 51.7 1.0 N A:ALA42 4.8 41.8 1.0 CB A:PHE116 4.9 53.0 1.0 C A:PHE115 4.9 50.5 1.0 CE1 A:PHE115 4.9 46.3 1.0 CB A:PRO51 5.0 45.5 1.0

Potassium binding site 2 out of 4 in the Crystal Structure of GSK3B in Complex with Inhibitor 15R


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Crystal Structure of GSK3B in Complex with Inhibitor 15R within 5.0Å range: probe atom residue distance (Å) B Occ B:K503 b:84.1 occ:1.00 OG1 B:THR43 3.5 46.2 1.0 O B:VAL41 4.0 40.6 1.0 N B:THR43 4.3 45.0 1.0 CB B:THR43 4.5 39.5 1.0 O B:PHE115 4.5 60.2 1.0 CG B:PRO51 4.6 48.2 1.0 CB B:PRO51 4.7 37.5 1.0 CD2 B:TYR117 4.7 47.4 1.0 CA B:ALA42 4.7 48.4 1.0 C B:ALA42 4.8 38.5 1.0 C B:VAL41 4.8 47.0 1.0 CE2 B:TYR117 4.8 50.2 1.0 CA B:THR43 5.0 53.5 1.0

Potassium binding site 3 out of 4 in the Crystal Structure of GSK3B in Complex with Inhibitor 15R


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Crystal Structure of GSK3B in Complex with Inhibitor 15R within 5.0Å range: probe atom residue distance (Å) B Occ C:K503 b:77.1 occ:1.00 OG1 C:THR43 3.5 48.4 1.0 O C:HOH621 3.8 45.2 1.0 O C:VAL41 3.9 43.7 1.0 N C:THR43 4.0 48.0 1.0 O C:PHE115 4.2 64.2 1.0 CB C:THR43 4.4 40.0 1.0 CA C:ALA42 4.5 48.7 1.0 C C:ALA42 4.6 41.2 1.0 CD2 C:TYR117 4.6 50.6 1.0 C C:VAL41 4.7 51.4 1.0 CE2 C:TYR117 4.7 50.8 1.0 CA C:PHE116 4.7 49.6 1.0 CG C:PRO51 4.8 44.9 1.0 CB C:PRO51 4.8 43.2 1.0 CA C:THR43 4.8 51.7 1.0 N C:ALA42 5.0 42.6 1.0

Potassium binding site 4 out of 4 in the Crystal Structure of GSK3B in Complex with Inhibitor 15R


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Crystal Structure of GSK3B in Complex with Inhibitor 15R within 5.0Å range: probe atom residue distance (Å) B Occ D:K503 b:79.8 occ:1.00 OG1 D:THR43 3.5 46.8 1.0 O D:VAL41 4.0 43.7 1.0 N D:THR43 4.2 45.4 1.0 O D:PHE115 4.3 61.1 1.0 CB D:THR43 4.4 41.2 1.0 CD2 D:TYR117 4.5 48.7 1.0 CE2 D:TYR117 4.7 48.9 1.0 CA D:ALA42 4.7 45.8 1.0 CG D:PRO51 4.7 50.6 1.0 C D:ALA42 4.8 36.9 1.0 CB D:PRO51 4.8 39.6 1.0 CA D:PHE116 4.8 47.5 1.0 C D:VAL41 4.9 47.6 1.0 CA D:THR43 4.9 54.3 1.0

Y.Wang, J.Wach, P.Sheehan, C.Zhong, C.Zhan, R.Harris, S.C.Almo, J.Bishop, S.Haggarty, A.Ramek, K.Berry, C.O'herin, A.N.Koehler, A.W.Hung, D.W.Young. Fragment-Based Approach Using Diversity-Oriented Synthesis Yields A GSK3B Inhibitor To Be Published.