Fluorine in PDB 8c1y: Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 30)

The structure of Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 30), PDB code: 8c1y was solved by M.A.M.Pennings, E.J.Visser, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.51 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.626, 111.651, 62.827, 90, 90, 90
R / Rfree (%)	18.9 / 22.3

The binding sites of Fluorine atom in the Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 30) (pdb code 8c1y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 30), PDB code: 8c1y:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 30)


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 30) within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:51.9 occ:1.00 F1 B:U0U201 0.0 51.9 1.0 C10 B:U0U201 1.4 54.5 1.0 F2 B:U0U201 2.2 39.9 1.0 C9 B:U0U201 2.3 37.9 1.0 C11 B:U0U201 2.4 58.1 1.0 C12 B:U0U201 2.8 54.6 1.0 O B:HOH304 2.9 38.3 1.0 N1 B:U0U201 2.9 40.4 1.0 C16 B:U0U201 3.6 55.0 1.0 O4 B:U0U201 3.8 34.7 1.0 C1 B:U0U201 3.9 44.8 1.0 NZ A:LYS49 3.9 57.4 1.0 C13 B:U0U201 4.2 51.6 1.0 C8 B:U0U201 4.3 27.5 1.0 O B:HOH303 4.4 31.8 1.0 O1 B:U0U201 4.4 39.9 1.0 P1 B:U0U201 4.4 28.6 1.0 O3 B:U0U201 4.6 26.0 1.0 C3 B:U0U201 4.6 36.2 1.0 C15 B:U0U201 4.7 70.9 1.0 C7 B:U0U201 4.7 40.3 1.0 O2 B:U0U201 4.8 39.0 1.0 C14 B:U0U201 4.9 49.3 1.0 C2 B:U0U201 5.0 41.6 1.0 OD1 A:ASN175 5.0 21.9 1.0

Fluorine binding site 2 out of 2 in the Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 30)


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 30) within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:39.9 occ:1.00 F2 B:U0U201 0.0 39.9 1.0 C10 B:U0U201 1.4 54.5 1.0 F1 B:U0U201 2.2 51.9 1.0 C9 B:U0U201 2.3 37.9 1.0 C11 B:U0U201 2.4 58.1 1.0 N1 B:U0U201 2.8 40.4 1.0 C16 B:U0U201 2.8 55.0 1.0 O1 B:U0U201 3.0 39.9 1.0 C1 B:U0U201 3.1 44.8 1.0 NZ A:LYS49 3.2 57.4 1.0 C12 B:U0U201 3.6 54.6 1.0 C15 B:U0U201 4.1 70.9 1.0 C2 B:U0U201 4.4 41.6 1.0 C3 B:U0U201 4.6 36.2 1.0 CE A:LYS49 4.7 79.9 1.0 C4 B:U0U201 4.8 28.6 1.0 C13 B:U0U201 4.8 51.6 1.0 O2 B:U0U201 4.8 39.0 1.0 ND2 B:ASN123 4.8 47.9 1.0 O B:HOH304 4.9 38.3 1.0 O4 B:U0U201 4.9 34.7 1.0 C8 B:U0U201 5.0 27.5 1.0 C14 B:U0U201 5.0 49.3 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