Fluorine in PDB 7u36: Crystal Structure of Human GSK3B in Complex with ARN1484

All present enzymatic activity of Crystal Structure of Human GSK3B in Complex with ARN1484:
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of Human GSK3B in Complex with ARN1484, PDB code: 7u36 was solved by S.K.Tripathi, B.Balboni, B.Giabbai, P.Storici, S.Girotto, A.Cavalli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	77.08 / 2.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	82.201, 85.315, 178.358, 90, 90, 90
R / Rfree (%)	23.8 / 27.5

The structure of Crystal Structure of Human GSK3B in Complex with ARN1484 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human GSK3B in Complex with ARN1484 (pdb code 7u36). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human GSK3B in Complex with ARN1484, PDB code: 7u36:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human GSK3B in Complex with ARN1484


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human GSK3B in Complex with ARN1484 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:101.3 occ:1.00 F A:L7W402 0.0 101.3 1.0 C13 A:L7W402 1.4 109.8 1.0 C14 A:L7W402 2.4 111.6 1.0 C12 A:L7W402 2.5 111.2 1.0 O1 A:L7W402 3.0 108.7 1.0 O A:L7W402 3.3 64.1 1.0 O A:HOH515 3.4 25.7 1.0 O A:ILE62 3.4 92.7 1.0 C15 A:L7W402 3.7 112.5 1.0 C17 A:L7W402 3.8 113.5 1.0 C11 A:L7W402 4.1 99.7 1.0 C10 A:L7W402 4.2 92.3 1.0 C16 A:L7W402 4.2 114.0 1.0 C A:ILE62 4.3 91.4 1.0 O2 A:L7W402 4.5 92.1 1.0 C5 A:L7W402 4.5 65.8 1.0 C9 A:L7W402 4.6 75.6 1.0 N2 A:L7W402 4.6 80.4 1.0 CB A:ILE62 4.8 88.6 1.0 CG1 A:VAL70 4.9 73.7 1.0 CA A:GLY63 4.9 98.9 1.0 N A:GLY63 4.9 95.8 1.0 CD1 A:ILE62 4.9 88.5 1.0 CG1 A:ILE62 5.0 89.2 1.0 CB A:VAL70 5.0 75.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human GSK3B in Complex with ARN1484


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human GSK3B in Complex with ARN1484 within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:126.0 occ:1.00 F B:L7W402 0.0 126.0 1.0 C13 B:L7W402 1.4 134.0 1.0 C14 B:L7W402 2.4 130.0 1.0 C12 B:L7W402 2.5 136.3 1.0 O1 B:L7W402 2.8 131.9 1.0 CA B:GLY63 3.2 94.7 1.0 N B:GLY63 3.2 89.5 1.0 C15 B:L7W402 3.7 127.8 1.0 C17 B:L7W402 3.7 134.4 1.0 O2 B:L7W402 3.8 108.5 1.0 O B:GLY63 3.9 106.2 1.0 C11 B:L7W402 4.0 121.4 1.0 C B:GLY63 4.0 99.7 1.0 C16 B:L7W402 4.2 131.1 1.0 C10 B:L7W402 4.2 111.8 1.0 C B:ILE62 4.5 83.2 1.0

B.Balboni, S.K.Tripathi, M.Veronesi, D.Russo, I.Penna, B.Giabbai, T.Bandiera, P.Storici, S.Girotto, A.Cavalli. Identification of Novel Gsk-3 Beta Hits Using Competitive Biophysical Assays. Int J Mol Sci V. 23 2022.
ISSN: ESSN 1422-0067
PubMed: 35409221
DOI: 10.3390/IJMS23073856