Magnesium in PDB 8btq: Small Molecule Stabilizer For 14-3-3/Chrebp (CMD1-Soaking)

The structure of Small Molecule Stabilizer For 14-3-3/Chrebp (CMD1-Soaking), PDB code: 8btq 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)	45.41 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.979, 111.932, 62.339, 90, 90, 90
R / Rfree (%)	17.2 / 19.9

The binding sites of Magnesium atom in the Small Molecule Stabilizer For 14-3-3/Chrebp (CMD1-Soaking) (pdb code 8btq). 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 (CMD1-Soaking), PDB code: 8btq:
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 (CMD1-Soaking)


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 (CMD1-Soaking) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:36.4 occ:1.00 O A:HOH430 3.2 18.0 1.0 O A:HOH605 4.3 28.6 1.0 NZ A:LYS159 4.5 43.5 1.0 O A:HOH574 4.6 30.3 1.0 OE2 A:GLU189 4.7 13.0 1.0 O A:HOH543 4.9 33.1 1.0

Magnesium binding site 2 out of 3 in the Small Molecule Stabilizer For 14-3-3/Chrebp (CMD1-Soaking)


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 (CMD1-Soaking) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:15.2 occ:0.50 O A:HOH493 2.2 36.2 1.0 OE1 A:GLU2 2.4 12.4 1.0 O A:HOH428 2.6 19.3 1.0 CD A:GLU2 3.4 12.6 1.0 OE2 A:GLU2 3.8 11.1 1.0 O A:HOH532 4.4 17.1 1.0 O A:HOH473 4.5 20.8 1.0 CG A:GLU2 4.7 9.7 1.0 CA A:GLU2 4.9 9.4 1.0 O A:HOH461 5.0 24.6 1.0 N A:ARG3 5.0 8.6 1.0

Magnesium binding site 3 out of 3 in the Small Molecule Stabilizer For 14-3-3/Chrebp (CMD1-Soaking)


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 (CMD1-Soaking) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:31.8 occ:1.00 O A:HOH427 2.1 30.5 1.0 O A:HOH409 2.2 55.2 1.0 OE2 A:GLU89 2.3 22.8 1.0 CD A:GLU89 3.3 13.4 1.0 CG A:GLU89 4.0 12.7 1.0 O A:HOH422 4.1 41.1 1.0 OE1 A:GLU89 4.3 14.8 1.0 NH1 A:ARG85 4.4 19.5 1.0 OE1 A:GLN93 4.4 13.7 1.0 CG A:GLU86 4.6 13.4 1.0 NE2 A:GLN93 4.6 16.2 1.0 CB A:GLU89 4.6 10.7 1.0 O A:HOH573 4.6 38.7 1.0 OG1 A:THR90 4.8 13.3 1.0 CD A:GLN93 4.9 12.4 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