Magnesium in PDB 7ars: The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine)

The structure of The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine), PDB code: 7ars was solved by M.Bejger, P.Fortuna, M.Drewniak-Switalska, W.Rypniewski, L.Berlicki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.07 / 1.15
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	51.089, 35.481, 41.919, 90, 111.24, 90
R / Rfree (%)	17.5 / 22

The structure of The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine) also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Magnesium atom in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine) (pdb code 7ars). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine), PDB code: 7ars:

Magnesium binding site 1 out of 1 in the The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The De Novo Designed Hybrid Alpha/Beta-Miniprotein (with Se- Methionine) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg102 b:17.4 occ:0.50 O A:HOH241 2.0 29.9 1.0 O A:HOH244 2.0 29.1 1.0 O A:HOH252 2.1 31.4 1.0 O A:HOH210 2.2 21.0 1.0 O A:HOH234 2.2 26.7 1.0 OE2 A:GLU22 2.2 19.2 1.0 CD A:GLU22 3.2 14.4 1.0 OE1 A:GLU22 3.4 16.8 1.0 O A:HOH247 4.2 26.4 1.0 O A:HOH222 4.2 24.4 1.0 O A:HOH253 4.3 28.2 1.0 CG A:GLU22 4.5 13.7 1.0 OH B:TYR25 4.6 22.3 1.0

M.Bejger, P.Fortuna, M.Drewniak-Switalska, J.Plewka, W.Rypniewski, L.Berlicki. A Computationally Designed Beta-Amino Acid-Containing Miniprotein. Chem.Commun.(Camb.) V. 57 6015 2021.
ISSN: ESSN 1364-548X
PubMed: 34032224
DOI: 10.1039/D1CC02192C