Magnesium 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:

Fluorine

(F)

3 atoms

The binding sites of Magnesium 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 Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 43), PDB code: 8bwe:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg301 b:62.1 occ:1.00 CD A:LYS159 3.4 23.8 1.0 CE A:LYS159 4.1 25.6 1.0 NZ A:LYS159 4.4 27.7 1.0 CG A:LYS159 4.5 22.8 1.0 CB A:LYS159 4.8 21.4 1.0

Magnesium 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 Magnesium with other atoms in the Mg binding site number 2 of Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 43) within 5.0Å range:

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg303 b:51.6 occ:1.00 OE1 A:GLU89 2.9 19.7 1.0 O A:GLU86 3.9 12.0 1.0 CB A:GLU89 3.9 14.5 1.0 OG1 A:THR90 4.0 13.1 1.0 CD A:GLU89 4.0 16.5 1.0 O A:HOH490 4.1 39.2 1.0 CG A:GLU86 4.1 15.0 1.0 CB A:GLU86 4.1 13.7 1.0 CA A:GLU86 4.2 12.5 1.0 C A:GLU86 4.5 11.6 1.0 OE1 A:GLN93 4.5 15.3 1.0 CG A:GLU89 4.6 15.3 1.0 N A:THR90 4.7 13.0 1.0 NE2 A:GLN93 4.7 15.2 1.0 CD A:GLU86 4.9 16.5 1.0 OE2 A:GLU89 5.0 16.4 1.0 CD A:GLN93 5.0 15.3 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