Magnesium in PDB 7ba7: Cys-42-Tethered Stabilizer 9 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-42-Tethered Stabilizer 9 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba7 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)	45.16 / 1.45
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.319, 111.74, 62.135, 90, 90, 90
R / Rfree (%)	19.1 / 20.8

The structure of Cys-42-Tethered Stabilizer 9 of 14-3-3(Sigma)/Era Ppi also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Cys-42-Tethered Stabilizer 9 of 14-3-3(Sigma)/Era Ppi (pdb code 7ba7). 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 9 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba7:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Cys-42-Tethered Stabilizer 9 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 9 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:35.9 occ:1.00 O A:HOH633 2.9 30.7 1.0 O A:HOH414 3.2 20.4 1.0 O A:HOH644 4.0 40.3 1.0 O A:HOH451 4.2 23.9 1.0 O A:HOH643 4.3 31.9 1.0 OE2 A:GLU189 4.6 19.6 1.0 O A:HOH561 4.8 38.4 1.0

Magnesium binding site 2 out of 3 in the Cys-42-Tethered Stabilizer 9 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 9 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:15.9 occ:0.70 OE1 A:GLU2 2.6 20.8 1.0 O A:HOH420 2.7 20.8 1.0 CD A:GLU2 3.6 22.0 1.0 OE2 A:GLU2 4.0 21.4 1.0 O A:HOH416 4.2 24.4 1.0 O A:HOH550 4.5 22.9 1.0 CG A:GLU2 4.8 18.5 1.0 CA A:GLU2 4.8 14.0 1.0 N A:ARG3 4.9 15.2 1.0

Magnesium binding site 3 out of 3 in the Cys-42-Tethered Stabilizer 9 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 9 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:29.1 occ:1.00 O A:HOH557 2.3 42.1 1.0 OE2 A:GLU89 2.5 23.2 1.0 O A:HOH571 2.8 41.5 1.0 CD A:GLU89 3.5 16.2 1.0 O A:HOH476 3.9 35.2 1.0 O A:HOH569 4.0 37.8 1.0 CG A:GLU89 4.2 16.9 1.0 OE1 A:GLU89 4.4 19.5 1.0 OE1 A:GLN93 4.5 19.6 1.0 O A:HOH596 4.5 39.7 1.0 NH1 A:ARG85 4.6 22.1 1.0 NE2 A:GLN93 4.6 19.5 1.0 O A:HOH629 4.7 43.1 1.0 CG A:GLU86 4.8 20.1 1.0 CB A:GLU89 4.9 15.0 1.0 OG1 A:THR90 4.9 23.7 1.0 CD A:GLN93 5.0 19.4 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