Magnesium in PDB 7b9t: Cys-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi, PDB code: 7b9t 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)	34.31 / 1.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.972, 112.514, 62.701, 90, 90, 90
R / Rfree (%)	18.5 / 19.4

The structure of Cys-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Cys-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi (pdb code 7b9t). 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-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi, PDB code: 7b9t:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Cys-45-Tethered Stabilizer 5 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-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:32.6 occ:1.00 O A:HOH463 2.8 13.2 1.0 O A:HOH742 3.1 21.1 1.0 O A:HOH634 3.3 25.7 1.0 NZ A:LYS159 4.1 37.6 1.0 O A:HOH701 4.2 26.4 1.0 O A:HOH565 4.5 16.7 1.0 OE2 A:GLU189 4.6 14.0 1.0 O A:HOH423 4.7 29.6 1.0 O A:HOH648 4.7 23.4 1.0

Magnesium binding site 2 out of 3 in the Cys-45-Tethered Stabilizer 5 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-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:22.7 occ:0.76 O A:HOH577 2.9 16.6 1.0 O A:HOH520 3.1 23.1 1.0 CD A:LYS32 3.7 10.2 1.0 NZ A:LYS32 3.9 12.6 1.0 CE A:LYS32 4.3 11.5 1.0 O A:HOH663 4.5 30.6 1.0 CG A:LYS32 4.8 10.5 1.0 O A:GLY-1 4.9 14.2 1.0 CB A:LYS32 5.0 11.1 1.0

Magnesium binding site 3 out of 3 in the Cys-45-Tethered Stabilizer 5 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-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:18.1 occ:1.00 O A:HOH529 2.2 32.7 1.0 OE2 A:GLU89 2.3 16.9 1.0 O A:HOH647 2.4 26.5 1.0 OE1 A:GLU86 2.5 16.2 0.5 OE2 A:GLU86 2.5 18.5 0.5 CD A:GLU86 2.8 15.1 0.5 CD A:GLU89 3.5 12.3 1.0 O A:HOH514 4.1 28.0 1.0 CG A:GLU89 4.2 12.7 1.0 OE1 A:GLU89 4.3 13.2 1.0 CG A:GLU86 4.4 15.4 0.5 NH1 A:ARG85 4.4 16.2 1.0 OE1 A:GLN93 4.5 14.7 1.0 O A:HOH490 4.5 26.9 1.0 O A:HOH611 4.6 26.3 1.0 NE2 A:GLN93 4.7 14.8 1.0 CG A:GLU86 4.7 15.3 0.5 CB A:GLU89 4.8 12.3 1.0 OG1 A:THR90 4.8 16.7 1.0 CD A:GLN93 5.0 13.3 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