Fluorine in PDB 1r0e: Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor

All present enzymatic activity of Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor:
2.7.1.37;

The structure of Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor, PDB code: 1r0e was solved by J.Allard, T.Nikolcheva, L.Gong, J.Wang, P.Dunten, Z.Avnur, R.Waters, Q.Sun, B.Skinner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.29 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	83.957, 84.009, 180.200, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 25.2

The binding sites of Fluorine atom in the Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor (pdb code 1r0e). 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 in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor, PDB code: 1r0e:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor


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 in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F702 b:40.8 occ:1.00 F39 A:DFN702 0.0 40.8 1.0 C29 A:DFN702 1.3 40.2 1.0 C23 A:DFN702 2.3 38.0 1.0 C31 A:DFN702 2.3 39.9 1.0 CA A:GLY63 3.1 58.0 1.0 CE1 A:PHE67 3.4 64.1 1.0 CB A:VAL70 3.5 48.4 1.0 C24 A:DFN702 3.6 40.2 1.0 C20 A:DFN702 3.6 38.2 1.0 N A:GLY63 3.7 56.6 1.0 CG2 A:VAL70 3.8 47.4 1.0 CZ A:PHE67 3.8 63.5 1.0 C A:GLY63 3.9 59.2 1.0 O41 A:DFN702 4.0 35.0 1.0 CG1 A:VAL70 4.0 47.6 1.0 C21 A:DFN702 4.1 39.5 1.0 C A:ILE62 4.1 56.0 1.0 O A:ILE62 4.1 55.9 1.0 C34 A:DFN702 4.3 32.4 1.0 CD1 A:PHE67 4.3 64.2 1.0 CG1 A:ILE62 4.4 54.7 1.0 N A:ASN64 4.4 60.7 1.0 O A:GLY63 4.5 59.0 1.0 CD1 A:ILE62 4.5 52.0 1.0 C10 A:DFN702 4.7 35.9 1.0 CA A:VAL70 4.7 49.0 1.0 C09 A:DFN702 4.7 35.8 1.0 N15 A:DFN702 4.9 34.6 1.0 CE2 A:PHE67 4.9 64.3 1.0 C11 A:DFN702 4.9 37.0 1.0 C19 A:DFN702 5.0 38.1 1.0 O A:VAL70 5.0 48.4 1.0 N A:VAL70 5.0 50.8 1.0

Fluorine binding site 2 out of 2 in the Glycogen Synthase Kinase-3 Beta in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor


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 in Complex with 3-Indolyl-4- Arylmaleimide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:40.9 occ:1.00 F39 B:DFN501 0.0 40.9 1.0 C29 B:DFN501 1.3 41.1 1.0 C31 B:DFN501 2.3 41.7 1.0 C23 B:DFN501 2.4 38.7 1.0 CA B:GLY63 3.1 57.8 1.0 CE1 B:PHE67 3.3 62.4 1.0 CB B:VAL70 3.5 46.6 1.0 C24 B:DFN501 3.6 41.9 1.0 C20 B:DFN501 3.6 39.3 1.0 N B:GLY63 3.6 56.6 1.0 CZ B:PHE67 3.7 61.5 1.0 CG2 B:VAL70 3.8 45.0 1.0 C B:GLY63 3.9 59.0 1.0 O41 B:DFN501 4.0 37.6 1.0 O B:ILE62 4.0 56.0 1.0 CG1 B:VAL70 4.1 45.8 1.0 C B:ILE62 4.1 56.0 1.0 C21 B:DFN501 4.1 40.5 1.0 C34 B:DFN501 4.2 35.1 1.0 CD1 B:PHE67 4.3 62.3 1.0 CG1 B:ILE62 4.5 54.0 1.0 N B:ASN64 4.5 60.3 1.0 O B:GLY63 4.5 58.9 1.0 C10 B:DFN501 4.6 37.0 1.0 CD1 B:ILE62 4.7 51.7 1.0 C09 B:DFN501 4.7 37.2 1.0 CA B:VAL70 4.8 47.2 1.0 CE2 B:PHE67 4.8 62.6 1.0 N15 B:DFN501 4.9 36.6 1.0 C11 B:DFN501 4.9 37.9 1.0 C19 B:DFN501 5.0 38.1 1.0 O B:VAL70 5.0 47.4 1.0

J.Allard, T.Nikolcheva, L.Gong, J.Wang, P.Dunten, Z.Avnur, R.Waters, Q.Sun, B.Skinner. From Genetics to Therapeutics: the Wnt Pathway and Osteoporosis To Be Published.