Magnesium in PDB 8c4g: Small Molecule Amidine Soak in 14-3-3/Era (AZ132)

The structure of Small Molecule Amidine Soak in 14-3-3/Era (AZ132), PDB code: 8c4g was solved by E.J.Visser, E.Sijbesma, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.44 / 1.46
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.021, 112.034, 62.489, 90, 90, 90
R / Rfree (%)	18.5 / 22

The binding sites of Magnesium atom in the Small Molecule Amidine Soak in 14-3-3/Era (AZ132) (pdb code 8c4g). 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 Amidine Soak in 14-3-3/Era (AZ132), PDB code: 8c4g:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Small Molecule Amidine Soak in 14-3-3/Era (AZ132)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Small Molecule Amidine Soak in 14-3-3/Era (AZ132) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:32.4 occ:1.00 O A:HOH675 2.9 34.9 1.0 O A:HOH455 3.8 20.9 1.0 O A:HOH461 4.1 27.0 1.0 O A:HOH643 4.3 26.4 1.0 HZ2 A:LYS159 4.3 57.6 1.0 O A:HOH577 4.5 35.3 1.0 O A:HOH630 4.8 33.5 1.0 OE2 A:GLU189 4.9 21.4 1.0

Magnesium binding site 2 out of 3 in the Small Molecule Amidine Soak in 14-3-3/Era (AZ132)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Small Molecule Amidine Soak in 14-3-3/Era (AZ132) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:50.2 occ:1.00 O A:HOH409 2.1 8.8 0.5 O A:HOH419 3.0 20.2 1.0 O A:HOH697 4.1 20.9 1.0 OE1 A:GLU2 4.4 23.4 1.0

Magnesium binding site 3 out of 3 in the Small Molecule Amidine Soak in 14-3-3/Era (AZ132)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Small Molecule Amidine Soak in 14-3-3/Era (AZ132) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:29.7 occ:1.00 O A:HOH416 2.2 30.7 1.0 OE2 A:GLU89 2.3 25.0 1.0 O A:HOH649 2.4 36.3 1.0 O A:HOH576 2.4 40.4 1.0 O A:HOH625 2.5 39.1 1.0 CD A:GLU89 3.4 19.8 1.0 HG2 A:GLU86 3.7 26.2 1.0 HG2 A:GLU89 3.7 23.1 1.0 HH12 A:ARG85 3.9 27.6 1.0 HE22 A:GLN93 4.0 24.9 1.0 O A:HOH572 4.0 34.3 1.0 CG A:GLU89 4.1 19.2 1.0 HH11 A:ARG85 4.3 27.6 1.0 OE1 A:GLU89 4.3 17.4 1.0 HB3 A:GLU89 4.3 20.1 1.0 OE1 A:GLN93 4.4 21.5 1.0 HG1 A:THR90 4.5 26.8 1.0 HA A:GLU86 4.5 19.8 1.0 NH1 A:ARG85 4.5 22.9 1.0 O A:HOH562 4.5 33.1 1.0 CG A:GLU86 4.6 21.8 1.0 NE2 A:GLN93 4.6 20.7 1.0 O A:HOH623 4.7 36.1 1.0 HB3 A:GLU86 4.8 21.6 1.0 CB A:GLU89 4.8 16.7 1.0 OG1 A:THR90 4.8 22.3 1.0 HG3 A:GLU89 4.9 23.1 1.0 CD A:GLN93 4.9 20.6 1.0

E.J.Visser, P.Jaishankar, E.Sijbesma, M.A.M.Pennings, E.M.F.Vandenboorn, X.Guillory, R.J.Neitz, J.Morrow, S.Dutta, A.R.Renslo, L.Brunsveld, M.R.Arkin, C.Ottmann. From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions Via Fragment Linking. Angew.Chem.Int.Ed.Engl. 08004 2023.
ISSN: ESSN 1521-3773
PubMed: 37455289
DOI: 10.1002/ANIE.202308004