Magnesium in PDB 7ba3: Cys-42-Tethered Stabilizer 6 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-42-Tethered Stabilizer 6 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba3 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)	45.31 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.704, 112.201, 62.263, 90, 90, 90
R / Rfree (%)	17.8 / 20.4

The structure of Cys-42-Tethered Stabilizer 6 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 6 of 14-3-3(Sigma)/Era Ppi (pdb code 7ba3). 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 6 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba3:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Cys-42-Tethered Stabilizer 6 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 6 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:33.5 occ:1.00 O A:HOH424 3.3 16.6 1.0 O A:HOH560 4.4 30.5 1.0 O A:HOH660 4.4 31.4 1.0 NZ A:LYS159 4.5 35.8 1.0 OE2 A:GLU189 4.8 17.1 1.0

Magnesium binding site 2 out of 3 in the Cys-42-Tethered Stabilizer 6 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 6 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:14.8 occ:0.75 OE1 A:GLU2 2.3 17.3 1.0 O A:HOH438 2.4 17.5 1.0 CD A:GLU2 3.3 17.7 1.0 OE2 A:GLU2 3.6 19.4 1.0 O A:HOH557 4.2 19.6 1.0 O A:HOH661 4.2 19.1 1.0 CG A:GLU2 4.6 15.2 1.0 CA A:GLU2 4.9 12.3 1.0 CB A:GLU2 5.0 12.1 1.0 N A:ARG3 5.0 12.7 1.0

Magnesium binding site 3 out of 3 in the Cys-42-Tethered Stabilizer 6 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 6 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:23.8 occ:1.00 OE2 A:GLU89 2.4 18.5 1.0 O A:HOH600 2.4 31.3 1.0 CD A:GLU89 3.5 13.6 1.0 O A:HOH505 4.0 31.3 1.0 CG A:GLU89 4.2 12.9 1.0 O A:HOH523 4.3 30.8 1.0 OE1 A:GLU89 4.3 15.8 1.0 NH1 A:ARG85 4.5 19.3 1.0 OE1 A:GLN93 4.5 17.9 1.0 CG A:GLU86 4.6 17.2 1.0 O A:HOH613 4.7 33.3 1.0 NE2 A:GLN93 4.7 17.4 1.0 CB A:GLU89 4.8 14.9 1.0 OG1 A:THR90 4.9 20.2 1.0 CD A:GLN93 5.0 17.8 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