Fluorine in PDB 8bwh: Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 42)

The structure of Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 42), PDB code: 8bwh 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)	34.66 / 2.10
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	63.166, 147.336, 77.07, 90, 90, 90
R / Rfree (%)	21.6 / 26.4

The structure of Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 42) 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 42) (pdb code 8bwh). 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 42), PDB code: 8bwh:
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 42)


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 42) within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:37.3 occ:1.00 F1 A:XSL304 0.0 37.3 1.0 C10 A:XSL304 1.4 44.1 1.0 F2 A:XSL304 2.2 31.1 1.0 C11 A:XSL304 2.4 35.3 1.0 C9 A:XSL304 2.4 28.7 1.0 C12 A:XSL304 2.7 31.0 1.0 N1 A:XSL304 2.9 19.9 1.0 O1 A:XSL304 3.1 30.3 1.0 C1 A:XSL304 3.2 26.9 1.0 O B:HOH203 3.4 33.7 1.0 C16 A:XSL304 3.6 35.5 1.0 CE A:LYS49 4.0 60.6 1.0 C13 A:XSL304 4.1 42.8 1.0 F3 A:XSL304 4.1 34.0 1.0 C2 A:XSL304 4.6 27.1 1.0 C3 A:XSL304 4.7 28.3 1.0 C4 A:XSL304 4.7 33.1 1.0 CG2 B:ILE120 4.8 47.7 1.0 C15 A:XSL304 4.8 40.6 1.0 NZ A:LYS49 4.8 61.7 1.0 O B:HOH205 4.9 38.1 1.0 C8 A:XSL304 4.9 21.8 1.0 C14 A:XSL304 4.9 29.2 1.0 O2 A:XSL304 5.0 25.5 1.0 C5 A:XSL304 5.0 23.1 1.0

Fluorine binding site 2 out of 3 in the Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 42)


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 42) within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:31.1 occ:1.00 F2 A:XSL304 0.0 31.1 1.0 C10 A:XSL304 1.4 44.1 1.0 F1 A:XSL304 2.2 37.3 1.0 C9 A:XSL304 2.4 28.7 1.0 C11 A:XSL304 2.4 35.3 1.0 F3 A:XSL304 2.7 34.0 1.0 N1 A:XSL304 2.8 19.9 1.0 C16 A:XSL304 2.9 35.5 1.0 O A:HOH411 2.9 27.8 1.0 CE A:LYS49 2.9 60.6 1.0 NZ A:LYS49 3.1 61.7 1.0 C12 A:XSL304 3.5 31.0 1.0 O5 A:XSL304 3.6 30.1 1.0 C1 A:XSL304 3.8 26.9 1.0 C8 A:XSL304 3.9 21.8 1.0 C7 A:XSL304 4.2 23.0 1.0 C15 A:XSL304 4.2 40.6 1.0 P1 A:XSL304 4.2 27.1 1.0 C3 A:XSL304 4.3 28.3 1.0 O1 A:XSL304 4.3 30.3 1.0 O4 A:XSL304 4.4 21.3 1.0 CD A:LYS49 4.4 53.3 1.0 O A:HOH454 4.4 30.1 1.0 O2 A:XSL304 4.7 25.5 1.0 C13 A:XSL304 4.7 42.8 1.0 C6 A:XSL304 4.7 25.0 1.0 C4 A:XSL304 4.8 33.1 1.0 C2 A:XSL304 4.8 27.1 1.0 C14 A:XSL304 4.9 29.2 1.0 C5 A:XSL304 5.0 23.1 1.0

Fluorine binding site 3 out of 3 in the Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 42)


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 42) within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:34.0 occ:1.00 F3 A:XSL304 0.0 34.0 1.0 C16 A:XSL304 1.4 35.5 1.0 C15 A:XSL304 2.3 40.6 1.0 C11 A:XSL304 2.4 35.3 1.0 F2 A:XSL304 2.7 31.1 1.0 C10 A:XSL304 2.8 44.1 1.0 O A:HOH411 3.0 27.8 1.0 C9 A:XSL304 3.3 28.7 1.0 O A:HOH454 3.5 30.1 1.0 C14 A:XSL304 3.6 29.2 1.0 C12 A:XSL304 3.6 31.0 1.0 OD1 A:ASN175 3.7 26.9 1.0 CD2 A:LEU174 3.8 22.2 1.0 NZ A:LYS49 4.1 61.7 1.0 C13 A:XSL304 4.1 42.8 1.0 F1 A:XSL304 4.1 37.3 1.0 N1 A:XSL304 4.3 19.9 1.0 O5 A:XSL304 4.5 30.1 1.0 ND2 A:ASN175 4.6 22.8 1.0 CG A:ASN175 4.6 18.6 1.0 CE A:LYS49 4.7 60.6 1.0 CD1 A:LEU222 4.7 30.2 1.0 CG A:LEU174 5.0 24.2 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