Magnesium in PDB 7bab: Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi, PDB code: 7bab was solved by E.Sijbesma, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.40 / 1.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.72, 112.164, 62.513, 90, 90, 90
R / Rfree (%)	19.3 / 20.1

The structure of Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi (pdb code 7bab). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi, PDB code: 7bab:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:35.3 occ:1.00 O A:HOH653 3.1 30.3 1.0 O A:HOH436 3.2 16.3 1.0 O A:HOH441 4.3 24.6 1.0 O A:HOH669 4.4 28.2 1.0 O A:HOH687 4.5 26.4 1.0 OE2 A:GLU189 4.7 15.5 1.0

Magnesium binding site 2 out of 3 in the Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:13.6 occ:0.68 OE1 A:GLU2 2.7 17.7 1.0 O A:HOH440 2.7 15.8 1.0 CD A:GLU2 3.7 16.1 1.0 OE2 A:GLU2 4.0 16.7 1.0 O A:HOH584 4.5 16.3 1.0 O A:HOH688 4.6 16.8 1.0 CG A:GLU2 4.9 12.8 1.0 CA A:GLU2 4.9 10.6 1.0 N A:ARG3 5.0 11.8 1.0

Magnesium binding site 3 out of 3 in the Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:21.5 occ:1.00 OE2 A:GLU86 2.4 15.9 0.4 OE2 A:GLU89 2.4 18.4 1.0 OE1 A:GLU86 2.4 15.9 0.4 CD A:GLU86 2.7 14.6 0.4 CD A:GLU89 3.4 13.7 1.0 O A:HOH497 4.1 29.7 1.0 CG A:GLU89 4.1 13.7 1.0 CG A:GLU86 4.2 16.2 0.4 OE1 A:GLU89 4.3 15.1 1.0 O A:HOH531 4.4 31.8 1.0 NH1 A:ARG85 4.5 18.1 1.0 OE1 A:GLN93 4.5 15.9 1.0 O A:HOH573 4.6 30.8 1.0 CG A:GLU86 4.7 15.9 0.6 NE2 A:GLN93 4.7 15.9 1.0 CB A:GLU89 4.8 13.7 1.0 OG1 A:THR90 4.9 17.8 1.0

E.Sijbesma, K.K.Hallenbeck, S.A.Andrei, R.R.Rust, J.M.C.Adriaans, L.Brunsveld, M.R.Arkin, C.Ottmann. Exploration of A 14-3-3 Ppi Pocket By Covalent Fragments As Stabilizers. Acs Med.Chem.Lett. V. 12 976 2021.
ISSN: ISSN 1948-5875
PubMed: 34136078
DOI: 10.1021/ACSMEDCHEMLETT.1C00088