Magnesium in PDB 7baa: Cys-42-Tethered Stabilizer 12 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-42-Tethered Stabilizer 12 of 14-3-3(Sigma)/Era Ppi, PDB code: 7baa 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)	45.48 / 1.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.002, 112.757, 62.486, 90, 90, 90
R / Rfree (%)	18.5 / 19.7

The structure of Cys-42-Tethered Stabilizer 12 of 14-3-3(Sigma)/Era Ppi also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Magnesium atom in the Cys-42-Tethered Stabilizer 12 of 14-3-3(Sigma)/Era Ppi (pdb code 7baa). 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 12 of 14-3-3(Sigma)/Era Ppi, PDB code: 7baa:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Cys-42-Tethered Stabilizer 12 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 12 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:28.6 occ:1.00 O A:HOH453 2.7 12.3 1.0 O A:HOH695 3.2 21.5 1.0 O A:HOH606 3.3 24.2 1.0 NZ A:LYS159 4.1 33.7 1.0 O A:HOH559 4.5 15.3 1.0 OE2 A:GLU189 4.5 11.7 1.0 O A:HOH462 4.6 25.8 1.0

Magnesium binding site 2 out of 3 in the Cys-42-Tethered Stabilizer 12 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 12 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:10.4 occ:0.61 OE1 A:GLU2 2.2 12.6 1.0 O A:HOH430 2.5 13.0 1.0 CD A:GLU2 3.2 11.2 1.0 OE2 A:GLU2 3.6 13.1 1.0 O A:HOH598 4.1 13.7 1.0 CG A:GLU2 4.6 10.4 1.0 O A:HOH496 4.7 18.4 1.0 CA A:GLU2 4.8 8.7 1.0 N A:ARG3 4.9 8.7 1.0 CB A:GLU2 4.9 9.8 1.0

Magnesium binding site 3 out of 3 in the Cys-42-Tethered Stabilizer 12 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 12 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:15.9 occ:1.00 O A:HOH619 2.3 25.1 1.0 OE2 A:GLU89 2.3 15.0 1.0 CD A:GLU89 3.5 11.7 1.0 O A:HOH514 4.1 27.8 1.0 CG A:GLU89 4.2 11.4 1.0 OE1 A:GLU89 4.3 11.8 1.0 NH1 A:ARG85 4.5 15.7 1.0 OE1 A:GLN93 4.5 12.9 1.0 O A:HOH434 4.6 26.2 1.0 CG A:GLU86 4.6 14.5 1.0 O A:HOH638 4.6 27.1 1.0 NE2 A:GLN93 4.6 13.5 1.0 CB A:GLU89 4.8 10.8 1.0 OG1 A:THR90 4.8 14.2 1.0 CD A:GLN93 5.0 11.2 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