Magnesium 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:

Fluorine

(F)

3 atoms

The binding sites of Magnesium 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 Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Small Molecule Stabilizer For 14-3-3/Chrebp (Cmd 42), PDB code: 8bwh:
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 42)


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 42) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:61.8 occ:1.00 OG A:SER192 3.5 74.9 1.0 OE2 A:GLU189 3.5 47.2 1.0 CA A:LEU193 3.6 33.6 1.0 N A:LEU193 3.7 31.5 1.0 C A:SER192 3.8 51.9 1.0 O A:SER192 3.8 27.5 1.0 OG1 A:THR196 4.0 42.9 1.0 CB A:LEU193 4.1 29.4 1.0 CD1 A:LEU193 4.2 31.6 1.0 CB A:SER192 4.3 36.3 1.0 CB A:THR196 4.3 30.1 1.0 CD A:GLU189 4.6 104.4 1.0 CG2 A:THR196 4.6 38.7 1.0 CA A:SER192 4.7 37.9 1.0 CG A:LEU193 4.8 30.9 1.0 C A:LEU193 4.9 31.7 1.0 OE1 A:GLU189 5.0 106.0 1.0

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg302 b:58.4 occ:1.00 O A:HOH413 4.6 37.9 1.0 OE1 A:GLU2 4.8 49.7 1.0

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg303 b:63.7 occ:1.00 OE2 A:GLU89 2.9 49.9 1.0 CD A:GLU89 3.4 53.2 1.0 CG A:GLU89 3.8 41.0 1.0 CB A:GLU89 3.9 32.1 1.0 OG1 A:THR90 4.0 31.7 1.0 O A:GLU86 4.0 32.7 1.0 OE1 A:GLN93 4.3 32.7 1.0 OE1 A:GLU89 4.3 35.1 1.0 NE2 A:GLN93 4.3 27.1 1.0 CB A:GLU86 4.4 30.4 1.0 CA A:GLU86 4.4 27.4 1.0 CG A:GLU86 4.4 46.6 1.0 N A:THR90 4.6 24.6 1.0 C A:GLU86 4.7 26.2 1.0 CD A:GLN93 4.7 41.0 1.0 C A:GLU89 4.9 28.8 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