Magnesium in PDB 7ba6: Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba6 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)	45.27 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.57, 112.104, 62.257, 90, 90, 90
R / Rfree (%)	18.4 / 20.6

The structure of Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Magnesium atom in the Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi (pdb code 7ba6). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba6:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Cys-42-Tethered Stabilizer 8 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 8 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:36.4 occ:1.00 O A:HOH613 2.9 31.7 1.0 O A:HOH415 3.3 21.1 1.0 O A:HOH421 4.2 28.4 1.0 O A:HOH555 4.3 32.7 1.0 NZ A:LYS159 4.5 40.7 1.0 O A:HOH628 4.6 34.8 1.0 OE2 A:GLU189 4.8 20.7 1.0 O A:HOH581 4.9 35.4 1.0

Magnesium binding site 2 out of 2 in the Cys-42-Tethered Stabilizer 8 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 8 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:20.4 occ:0.82 OE1 A:GLU2 2.6 21.2 1.0 O A:HOH439 2.7 22.2 1.0 CD A:GLU2 3.7 22.9 1.0 OE2 A:GLU2 4.1 23.0 1.0 O A:HOH630 4.3 24.4 1.0 O A:HOH539 4.5 22.9 1.0 CG A:GLU2 4.9 20.0 1.0 CA A:GLU2 4.9 16.2 1.0 N A:ARG3 4.9 16.1 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