Fluorine in PDB 8bwe: Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 43)

The structure of Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 43), PDB code: 8bwe was solved by E.J.Visser, M.A.M.Pennings, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.46 / 2.00
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	63.316, 147.471, 76.968, 90, 90, 90
R / Rfree (%)	22.7 / 26.2

The structure of Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 43) also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Fluorine atom in the Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 43) (pdb code 8bwe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 43), PDB code: 8bwe:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 43)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 43) within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:25.7 occ:1.00 F1 A:UH9304 0.0 25.7 1.0 C10 A:UH9304 1.4 28.4 1.0 F2 A:UH9304 2.2 29.7 1.0 C9 A:UH9304 2.3 26.2 1.0 C11 A:UH9304 2.4 29.9 1.0 NZ A:LYS49 2.8 25.2 1.0 N1 A:UH9304 2.8 28.0 1.0 C12 A:UH9304 2.9 29.6 1.0 CE A:LYS49 3.0 24.2 1.0 O4 A:UH9304 3.3 17.4 1.0 C16 A:UH9304 3.6 31.2 1.0 O A:HOH432 3.8 22.1 1.0 C8 A:UH9304 3.9 18.1 1.0 C1 A:UH9304 3.9 24.2 1.0 P1 A:UH9304 3.9 19.0 1.0 O3 A:UH9304 4.1 17.5 1.0 C7 A:UH9304 4.2 20.0 1.0 C13 A:UH9304 4.2 29.9 1.0 CD A:LYS49 4.2 22.9 1.0 C3 A:UH9304 4.3 20.0 1.0 O1 A:UH9304 4.5 26.1 1.0 O2 A:UH9304 4.7 17.8 1.0 C15 A:UH9304 4.7 34.6 1.0 C6 A:UH9304 4.9 21.2 1.0 C2 A:UH9304 4.9 20.9 1.0 C4 A:UH9304 5.0 20.6 1.0 C14 A:UH9304 5.0 30.6 1.0 OD1 A:ASN175 5.0 11.6 1.0

Fluorine binding site 2 out of 3 in the Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 43)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 43) within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:29.7 occ:1.00 F2 A:UH9304 0.0 29.7 1.0 C10 A:UH9304 1.4 28.4 1.0 F1 A:UH9304 2.2 25.7 1.0 C9 A:UH9304 2.3 26.2 1.0 C11 A:UH9304 2.4 29.9 1.0 C16 A:UH9304 2.7 31.2 1.0 N1 A:UH9304 2.8 28.0 1.0 O1 A:UH9304 3.2 26.1 1.0 C1 A:UH9304 3.3 24.2 1.0 O A:HOH418 3.5 26.5 1.0 C12 A:UH9304 3.6 29.6 1.0 C15 A:UH9304 4.1 34.6 1.0 CE A:LYS49 4.4 24.2 1.0 NZ A:LYS49 4.5 25.2 1.0 C2 A:UH9304 4.5 20.9 1.0 C3 A:UH9304 4.6 20.0 1.0 C4 A:UH9304 4.7 20.6 1.0 C8 A:UH9304 4.7 18.1 1.0 O4 A:UH9304 4.7 17.4 1.0 C13 A:UH9304 4.7 29.9 1.0 O2 A:UH9304 4.9 17.8 1.0 F3 A:UH9304 4.9 39.4 1.0 C14 A:UH9304 4.9 30.6 1.0

Fluorine binding site 3 out of 3 in the Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 43)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 43) within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:39.4 occ:1.00 F3 A:UH9304 0.0 39.4 1.0 C15 A:UH9304 1.4 34.6 1.0 C16 A:UH9304 2.3 31.2 1.0 C14 A:UH9304 2.4 30.6 1.0 CD2 A:LEU218 3.2 14.6 1.0 C13 A:UH9304 3.6 29.9 1.0 C11 A:UH9304 3.6 29.9 1.0 CG2 B:ILE120 3.7 28.6 1.0 CG A:LEU218 4.0 13.6 1.0 C12 A:UH9304 4.1 29.6 1.0 CD1 A:LEU222 4.3 14.0 1.0 CD1 B:ILE120 4.4 34.5 1.0 CD1 A:LEU218 4.8 13.9 1.0 C10 A:UH9304 4.9 28.4 1.0 F2 A:UH9304 4.9 29.7 1.0 CB B:ILE120 4.9 30.4 1.0

L.S.Katz, E.J.Visser, K.F.Plitzko, M.Pennings, P.J.Cossar, I.L.Tse, M.Kaiser, L.Brunsveld, D.K.Scott, C.Ottmann. Molecular Glues of the Regulatory Chrebp/14-3-3 Complex Protect Beta Cells From Glucolipotoxicity. Biorxiv 2024.
ISSN: ISSN 2692-8205
PubMed: 38405965
DOI: 10.1101/2024.02.16.580675