Magnesium in PDB 6ye9: Small-Molecule Inhibitor of 14-3-3 Protein-Protein Interactions

The structure of Small-Molecule Inhibitor of 14-3-3 Protein-Protein Interactions, PDB code: 6ye9 was solved by C.Ottmann, E.J.Visser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.56 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.836, 112.795, 62.715, 90, 90, 90
R / Rfree (%)	17.5 / 21.9

The binding sites of Magnesium atom in the Small-Molecule Inhibitor of 14-3-3 Protein-Protein Interactions (pdb code 6ye9). 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 Inhibitor of 14-3-3 Protein-Protein Interactions, PDB code: 6ye9:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Small-Molecule Inhibitor of 14-3-3 Protein-Protein Interactions


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Small-Molecule Inhibitor of 14-3-3 Protein-Protein Interactions within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:29.6 occ:1.00 O A:HOH672 2.9 30.9 1.0 O A:HOH429 3.3 12.6 1.0 O A:HOH526 3.8 38.5 1.0 O A:HOH422 4.2 18.9 1.0 HZ2 A:LYS159 4.2 57.1 1.0 O A:HOH558 4.3 19.6 1.0 HZ1 A:LYS159 4.4 57.1 1.0 O A:HOH697 4.4 28.4 1.0 HZ3 A:LYS159 4.6 57.1 1.0 NZ A:LYS159 4.6 47.6 1.0 OE2 A:GLU189 4.8 11.4 1.0 O A:HOH593 4.9 33.1 1.0

Magnesium binding site 2 out of 3 in the Small-Molecule Inhibitor of 14-3-3 Protein-Protein Interactions


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Small-Molecule Inhibitor of 14-3-3 Protein-Protein Interactions within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:5.9 occ:0.50 O A:HOH618 2.4 37.0 1.0 OE1 A:GLU2 2.4 13.5 1.0 O A:HOH454 2.5 13.3 1.0 CD A:GLU2 3.4 11.5 1.0 OE2 A:GLU2 3.8 10.4 1.0 HA A:GLU2 4.1 10.4 1.0 H A:ARG3 4.2 10.6 1.0 O A:HOH574 4.3 12.0 1.0 O A:HOH692 4.5 11.8 1.0 HB3 A:GLU2 4.7 10.6 1.0 CG A:GLU2 4.7 8.5 1.0 CA A:GLU2 4.9 8.7 1.0 HG2 A:GLU2 5.0 10.2 1.0 O A:HOH459 5.0 19.9 1.0

Magnesium binding site 3 out of 3 in the Small-Molecule Inhibitor of 14-3-3 Protein-Protein Interactions


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Small-Molecule Inhibitor of 14-3-3 Protein-Protein Interactions within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:24.2 occ:1.00 O A:HOH434 2.1 23.5 1.0 O A:HOH640 2.3 35.7 1.0 OE2 A:GLU89 2.4 12.0 1.0 CD A:GLU89 3.4 9.2 1.0 HG2 A:GLU89 3.7 12.5 1.0 HH12 A:ARG85 3.9 23.0 1.0 HG2 A:GLU86 3.9 20.8 1.0 O A:HOH536 4.0 27.1 1.0 HE22 A:GLN93 4.1 15.2 1.0 CG A:GLU89 4.1 10.4 1.0 O A:HOH642 4.2 33.6 1.0 HH11 A:ARG85 4.3 23.0 1.0 OE1 A:GLU89 4.3 9.1 1.0 HB3 A:GLU89 4.3 9.8 1.0 NH1 A:ARG85 4.4 19.2 1.0 HG1 A:THR90 4.4 16.9 1.0 HA A:GLU86 4.5 9.7 1.0 OE1 A:GLN93 4.5 11.7 1.0 HB3 A:GLU86 4.7 13.1 1.0 NE2 A:GLN93 4.7 12.7 1.0 CG A:GLU86 4.8 17.3 1.0 CB A:GLU89 4.8 8.2 1.0 OG1 A:THR90 4.9 14.1 1.0 HG3 A:GLU89 4.9 12.5 1.0

E.Sijbesma, E.J.Visser, K.Plitzko, P.Thiel, L.G.Milroy, M.Kaiser, L.Brunsveld, C.Ottmann. Structure-Based Conversion of A Promiscuous Inhibitor to A Selective Stabilizer of Protein-Protein Interactions To Be Published.