Fluorine in PDB 7sxg: Bio-8546 Bound GSK3ALPHA-Axin Complex

All present enzymatic activity of Bio-8546 Bound GSK3ALPHA-Axin Complex:
2.7.11.1; 2.7.11.26;

The structure of Bio-8546 Bound GSK3ALPHA-Axin Complex, PDB code: 7sxg was solved by J.V.Chodaparambil, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.26 / 2.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	120.881, 55.813, 66.807, 90, 97.33, 90
R / Rfree (%)	23.2 / 26.1

The binding sites of Fluorine atom in the Bio-8546 Bound GSK3ALPHA-Axin Complex (pdb code 7sxg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Bio-8546 Bound GSK3ALPHA-Axin Complex, PDB code: 7sxg:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Bio-8546 Bound GSK3ALPHA-Axin Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Bio-8546 Bound GSK3ALPHA-Axin Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:91.1 occ:1.00 F01 A:D1E501 0.0 91.1 1.0 C02 A:D1E501 1.4 77.1 1.0 C03 A:D1E501 2.3 78.4 1.0 C08 A:D1E501 2.4 78.9 1.0 O A:VAL198 2.4 82.0 1.0 O A:PRO199 2.6 80.3 1.0 C34 A:D1E501 2.8 76.2 1.0 N09 A:D1E501 2.8 76.6 1.0 C A:PRO199 2.8 78.7 1.0 C33 A:D1E501 2.9 83.6 1.0 N A:GLU200 3.4 68.1 1.0 CA A:PRO199 3.5 83.9 1.0 C A:VAL198 3.5 75.0 1.0 OH A:TYR197 3.6 102.3 1.0 C04 A:D1E501 3.7 76.1 1.0 C07 A:D1E501 3.7 79.4 1.0 CZ A:TYR197 3.8 98.3 1.0 CA A:GLU200 3.9 74.8 1.0 N A:PRO199 4.0 86.1 1.0 CE1 A:TYR197 4.1 95.8 1.0 C05 A:D1E501 4.2 75.1 1.0 C10 A:D1E501 4.3 75.5 1.0 C A:GLU200 4.3 76.3 1.0 CE2 A:TYR197 4.4 97.8 1.0 O A:GLU200 4.5 72.8 1.0 C15 A:D1E501 4.7 80.7 1.0 CA A:VAL198 4.8 74.1 1.0 CD1 A:TYR197 4.9 97.3 1.0 N A:THR201 4.9 68.5 1.0 CB A:PRO199 4.9 80.0 1.0 N A:VAL198 5.0 90.9 1.0

Fluorine binding site 2 out of 2 in the Bio-8546 Bound GSK3ALPHA-Axin Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Bio-8546 Bound GSK3ALPHA-Axin Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:73.9 occ:1.00 F32 A:D1E501 0.0 73.9 1.0 C25 A:D1E501 1.4 76.3 1.0 C26 A:D1E501 2.4 69.9 1.0 C24 A:D1E501 2.4 74.9 1.0 C20 A:D1E501 2.8 79.7 1.0 C19 A:D1E501 2.9 79.6 1.0 N A:ASP263 3.5 62.1 1.0 SG A:CYS262 3.6 74.7 1.0 N27 A:D1E501 3.6 73.2 1.0 CB A:CYS262 3.6 65.0 1.0 C29 A:D1E501 3.7 73.7 1.0 CD1 A:LEU195 3.8 78.3 1.0 C13 A:D1E501 3.8 83.2 1.0 C21 A:D1E501 3.9 79.2 1.0 CA A:ASP263 4.0 63.2 1.0 C18 A:D1E501 4.1 79.7 1.0 C28 A:D1E501 4.1 74.1 1.0 CB A:ASP263 4.3 66.2 1.0 C A:CYS262 4.5 62.9 1.0 CA A:CYS262 4.6 63.6 1.0 C14 A:D1E501 4.7 78.8 1.0 C16 A:D1E501 4.7 76.3 1.0 C22 A:D1E501 4.8 77.2 1.0 O30 A:D1E501 4.9 73.1 1.0 C23 A:D1E501 4.9 74.8 1.0 N12 A:D1E501 4.9 87.4 1.0 C15 A:D1E501 4.9 80.7 1.0

B.Amaral, A.Capacci, T.Anderson, C.Tezer, B.Bajrami, M.Lulla, B.Lucas, J.V.Chodaparambil, D.Marcotte, P.R.Kumar, P.Murugan, K.Spilker, M.Cullivan, T.Wang, A.C.Peterson, I.Enyedy, B.Ma, T.Chen, Z.Yousaf, M.Calhoun, O.Golonzhka, G.M.Dillon, S.Koirala. Elucidation of the GSK3 Alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors. Acs Chem Neurosci V. 14 1080 2023.
ISSN: ESSN 1948-7193
PubMed: 36812145
DOI: 10.1021/ACSCHEMNEURO.2C00476