Magnesium in PDB 7ba9: Cys-42-Tethered Stabilizer 11 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-42-Tethered Stabilizer 11 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba9 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)	45.32 / 1.48
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.736, 112.087, 62.299, 90, 90, 90
R / Rfree (%)	18 / 21.2

The binding sites of Magnesium atom in the Cys-42-Tethered Stabilizer 11 of 14-3-3(Sigma)/Era Ppi (pdb code 7ba9). 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 11 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba9:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Cys-42-Tethered Stabilizer 11 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 11 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:40.6 occ:1.00 O A:HOH646 3.0 33.0 1.0 O A:HOH434 3.4 19.9 1.0 O A:HOH436 4.2 30.1 1.0 O A:HOH666 4.3 35.9 1.0 NZ A:LYS159 4.4 38.8 1.0 O A:HOH606 4.4 31.4 1.0 OE2 A:GLU189 4.8 22.2 1.0

Magnesium binding site 2 out of 3 in the Cys-42-Tethered Stabilizer 11 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 11 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:17.0 occ:0.69 OE1 A:GLU2 2.7 20.6 1.0 O A:HOH435 2.7 22.3 1.0 CD A:GLU2 3.7 21.6 1.0 OE2 A:GLU2 4.1 21.0 1.0 O A:HOH557 4.5 20.4 1.0 O A:HOH676 4.6 20.6 1.0 CG A:GLU2 4.9 16.4 1.0 CA A:GLU2 4.9 16.0 1.0 N A:ARG3 4.9 15.4 1.0

Magnesium binding site 3 out of 3 in the Cys-42-Tethered Stabilizer 11 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 11 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:25.2 occ:1.00 O A:HOH623 2.3 34.4 1.0 OE2 A:GLU89 2.3 22.6 1.0 O A:HOH591 2.6 35.1 1.0 CD A:GLU89 3.4 16.3 1.0 O A:HOH510 4.0 32.0 1.0 CG A:GLU89 4.2 16.8 1.0 O A:HOH521 4.3 32.4 1.0 OE1 A:GLU89 4.4 19.3 1.0 NH1 A:ARG85 4.4 21.8 1.0 OE1 A:GLN93 4.5 20.2 1.0 NE2 A:GLN93 4.6 19.0 1.0 CG A:GLU86 4.6 18.1 1.0 O A:HOH614 4.7 35.0 1.0 O A:HOH645 4.8 40.4 1.0 CB A:GLU89 4.8 18.1 1.0 OG1 A:THR90 4.9 20.7 1.0 CD A:GLN93 5.0 19.2 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