Chlorine in PDB 2o5k: Crystal Structure of GSK3BETA in Complex with A Benzoimidazol Inhibitor

All present enzymatic activity of Crystal Structure of GSK3BETA in Complex with A Benzoimidazol Inhibitor:
2.7.11.26;

The structure of Crystal Structure of GSK3BETA in Complex with A Benzoimidazol Inhibitor, PDB code: 2o5k was solved by D.Shin, S.C.Lee, Y.S.Heo, Y.S.Cho, Y.E.Kim, Y.L.Hyun, J.M.Cho, Y.S.Lee, S.Ro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.53 / 3.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.940, 72.632, 81.795, 90.00, 90.00, 90.00
R / Rfree (%)	24 / 30.9

The binding sites of Chlorine atom in the Crystal Structure of GSK3BETA in Complex with A Benzoimidazol Inhibitor (pdb code 2o5k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of GSK3BETA in Complex with A Benzoimidazol Inhibitor, PDB code: 2o5k:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of GSK3BETA in Complex with A Benzoimidazol Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of GSK3BETA in Complex with A Benzoimidazol Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl0 b:39.1 occ:1.00 CL16 A:HBM0 0.0 39.1 1.0 C13 A:HBM0 1.7 38.2 1.0 C14 A:HBM0 2.7 40.0 1.0 C12 A:HBM0 2.8 37.7 1.0 C11 A:HBM0 4.1 36.5 1.0 C15 A:HBM0 4.1 40.0 1.0 NE A:ARG141 4.4 15.3 1.0 CG A:ARG141 4.5 23.0 1.0 CD A:ARG141 4.7 21.2 1.0 C10 A:HBM0 4.7 38.2 1.0 CZ A:ARG141 4.8 12.4 1.0 O A:ILE62 4.9 33.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of GSK3BETA in Complex with A Benzoimidazol Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of GSK3BETA in Complex with A Benzoimidazol Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl0 b:38.7 occ:1.00 CL17 A:HBM0 0.0 38.7 1.0 C15 A:HBM0 1.7 40.0 1.0 C14 A:HBM0 2.7 40.0 1.0 C10 A:HBM0 2.9 38.2 1.0 N7 A:HBM0 3.3 43.0 1.0 C8 A:HBM0 3.4 40.0 1.0 O A:ILE62 3.7 33.4 1.0 CA A:GLY63 3.8 33.5 1.0 C23 A:HBM0 3.9 73.7 1.0 NH1 A:ARG141 4.0 11.7 1.0 C13 A:HBM0 4.0 38.2 1.0 C11 A:HBM0 4.2 36.5 1.0 C A:ILE62 4.3 32.7 1.0 N19 A:HBM0 4.3 50.5 1.0 CG2 A:VAL70 4.3 28.4 1.0 N A:GLY63 4.3 32.5 1.0 CB A:VAL70 4.4 30.3 1.0 C6 A:HBM0 4.5 43.2 1.0 C21 A:HBM0 4.6 63.0 1.0 CG1 A:ILE62 4.6 29.5 1.0 C12 A:HBM0 4.7 37.7 1.0 C22 A:HBM0 4.7 70.0 1.0 N9 A:HBM0 4.7 41.1 1.0 CG1 A:VAL70 4.8 28.9 1.0 C24 A:HBM0 4.8 77.3 1.0 C20 A:HBM0 5.0 54.5 1.0 C A:GLY63 5.0 35.2 1.0

D.Shin, S.C.Lee, Y.S.Heo, W.Y.Lee, Y.S.Cho, Y.E.Kim, Y.L.Hyun, J.M.Cho, Y.S.Lee, S.Ro. Design and Synthesis of 7-Hydroxy-1H-Benzoimidazole Derivatives As Novel Inhibitors of Glycogen Synthase Kinase-3BETA Bioorg.Med.Chem.Lett. V. 17 5686 2007.
ISSN: ISSN 0960-894X
PubMed: 17764934
DOI: 10.1016/J.BMCL.2007.07.056