Fluorine in PDB 3f7z: X-Ray Co-Crystal Structure of Glycogen Synthase Kinase 3BETA in Complex with An Inhibitor

All present enzymatic activity of X-Ray Co-Crystal Structure of Glycogen Synthase Kinase 3BETA in Complex with An Inhibitor:
2.7.11.26;

The structure of X-Ray Co-Crystal Structure of Glycogen Synthase Kinase 3BETA in Complex with An Inhibitor, PDB code: 3f7z was solved by C.D.Mol, D.R.Dougan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	67.622, 117.230, 67.351, 90.00, 102.71, 90.00
R / Rfree (%)	20.3 / 25.3

The binding sites of Fluorine atom in the X-Ray Co-Crystal Structure of Glycogen Synthase Kinase 3BETA in Complex with An Inhibitor (pdb code 3f7z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Co-Crystal Structure of Glycogen Synthase Kinase 3BETA in Complex with An Inhibitor, PDB code: 3f7z:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Co-Crystal Structure of Glycogen Synthase Kinase 3BETA in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Co-Crystal Structure of Glycogen Synthase Kinase 3BETA in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F3000 b:33.6 occ:1.00 F25 A:34O3000 0.0 33.6 1.0 C19 A:34O3000 1.4 35.6 1.0 C18 A:34O3000 2.4 35.2 1.0 C20 A:34O3000 2.5 36.9 1.0 O23 A:34O3000 3.0 38.3 1.0 C24 A:34O3000 3.0 39.1 1.0 C17 A:34O3000 3.7 36.4 1.0 CA A:GLY63 3.7 24.0 1.0 C21 A:34O3000 3.7 34.1 1.0 CB A:VAL70 3.8 30.4 1.0 O A:HOH616 3.9 46.9 1.0 CG2 A:VAL70 4.0 27.7 1.0 N A:GLY63 4.1 24.4 1.0 CG1 A:VAL70 4.1 28.3 1.0 C22 A:34O3000 4.2 34.6 1.0 CE2 A:PHE67 4.2 32.6 1.0 CZ A:PHE67 4.3 31.0 1.0 O A:ILE62 4.3 30.2 1.0 C A:ILE62 4.4 28.2 1.0 C4 A:34O3000 4.6 28.8 1.0 O11 A:34O3000 4.6 30.6 1.0 CD1 A:ILE62 4.7 25.3 1.0 C A:GLY63 4.7 26.1 1.0 CG1 A:ILE62 4.8 25.7 1.0 O9 A:34O3000 4.9 27.6 1.0 C16 A:34O3000 4.9 36.8 1.0 CD2 A:PHE67 4.9 31.7 1.0

Fluorine binding site 2 out of 2 in the X-Ray Co-Crystal Structure of Glycogen Synthase Kinase 3BETA in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Co-Crystal Structure of Glycogen Synthase Kinase 3BETA in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F3000 b:38.9 occ:1.00 F25 B:34O3000 0.0 38.9 1.0 C19 B:34O3000 1.4 40.8 1.0 C18 B:34O3000 2.4 41.7 1.0 C20 B:34O3000 2.5 41.6 1.0 O23 B:34O3000 3.0 42.6 1.0 C24 B:34O3000 3.1 42.2 1.0 C17 B:34O3000 3.7 41.0 1.0 C21 B:34O3000 3.7 40.7 1.0 C4 B:34O3000 4.1 30.9 1.0 O9 B:34O3000 4.2 31.2 1.0 C22 B:34O3000 4.2 40.3 1.0 CA B:GLY63 4.2 40.2 1.0 O B:ILE62 4.2 36.9 1.0 CD1 B:ILE62 4.2 34.4 1.0 CG1 B:VAL70 4.3 36.8 1.0 CB B:VAL70 4.4 38.6 1.0 CG1 B:ILE62 4.5 36.2 1.0 N B:GLY63 4.5 39.3 1.0 C5 B:34O3000 4.5 30.4 1.0 C B:ILE62 4.5 38.0 1.0 O11 B:34O3000 4.5 34.4 1.0 CG2 B:VAL70 4.6 38.8 1.0 O B:HOH469 4.8 52.6 1.0 C16 B:34O3000 4.9 40.0 1.0

M.Saitoh, J.Kunitomo, E.Kimura, Y.Hayase, H.Kobayashi, N.Uchiyama, T.Kawamoto, T.Tanaka, C.D.Mol, D.R.Dougan, G.S.Textor, G.P.Snell, F.Itoh. Design, Synthesis and Structure-Activity Relationships of 1,3,4-Oxadiazole Derivatives As Novel Inhibitors of Glycogen Synthase Kinase-3BETA. Bioorg.Med.Chem. V. 17 2017 2009.
ISSN: ISSN 0968-0896
PubMed: 19200745
DOI: 10.1016/J.BMC.2009.01.019