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

Enzymatic activity of 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;

Protein crystallography data

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

Fluorine Binding Sites:

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 7sxg

Go back to Fluorine Binding Sites List in 7sxg
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 7sxg

Go back to Fluorine Binding Sites List in 7sxg
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

Reference:

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
Page generated: Wed Jul 16 00:18:40 2025

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