Magnesium in PDB 7ba5: Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba5 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)	45.17 / 1.45
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.382, 111.716, 62.135, 90, 90, 90
R / Rfree (%)	18.9 / 20.1

The structure of Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Magnesium atom in the Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi (pdb code 7ba5). 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 7 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba5:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Cys-42-Tethered Stabilizer 7 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 7 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:38.6 occ:1.00 O A:HOH428 3.2 21.3 1.0 O A:HOH406 3.6 40.6 1.0 O A:HOH523 4.3 32.8 1.0 O A:HOH426 4.3 28.2 1.0 NZ A:LYS159 4.3 47.9 1.0 OE2 A:GLU189 4.8 22.5 1.0

Magnesium binding site 2 out of 3 in the Cys-42-Tethered Stabilizer 7 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 7 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:15.9 occ:0.65 OE1 A:GLU2 2.7 24.3 1.0 CD A:GLU2 3.7 26.8 1.0 OE2 A:GLU2 4.1 24.4 1.0 O A:HOH483 4.2 23.7 1.0 O A:HOH533 4.5 23.4 1.0 N A:ARG3 4.9 15.7 1.0 CA A:GLU2 4.9 14.8 1.0 CG A:GLU2 4.9 20.4 1.0

Magnesium binding site 3 out of 3 in the Cys-42-Tethered Stabilizer 7 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 7 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:28.9 occ:1.00 OE1 A:GLU86 2.4 24.3 0.5 OE2 A:GLU89 2.4 22.6 1.0 OE2 A:GLU86 2.5 27.2 0.5 O A:HOH574 2.6 34.7 1.0 CD A:GLU86 2.8 21.0 0.5 CD A:GLU89 3.5 17.5 1.0 O A:HOH548 3.8 32.5 1.0 CG A:GLU89 4.2 16.9 1.0 O A:HOH546 4.2 35.0 1.0 CG A:GLU86 4.3 18.6 0.5 OE1 A:GLU89 4.3 19.1 1.0 OE1 A:GLN93 4.5 19.8 1.0 NH1 A:ARG85 4.5 22.6 1.0 NE2 A:GLN93 4.7 18.2 1.0 O A:HOH575 4.7 37.9 1.0 CG A:GLU86 4.8 18.0 0.5 CB A:GLU89 4.9 15.9 1.0 CD A:GLN93 5.0 19.6 1.0 OG1 A:THR90 5.0 24.4 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