Magnesium in PDB 6wtt: Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376

All present enzymatic activity of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376:
3.4.22.69;

The structure of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376, PDB code: 6wtt was solved by M.Sacco, C.Ma, Y.Chen, J.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.56 / 2.15
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.824, 101.824, 160.012, 90.00, 90.00, 120.00
R / Rfree (%)	21.5 / 30

The structure of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376 also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

The binding sites of Magnesium atom in the Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376 (pdb code 6wtt). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376, PDB code: 6wtt:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg407 b:86.4 occ:1.00 N A:MET82 3.3 57.8 1.0 O B:ARG105 3.5 67.7 1.0 CD2 A:LEU58 3.6 67.7 1.0 CB A:MET82 3.7 60.6 1.0 O A:MET82 3.9 64.2 1.0 CA A:SER81 4.0 67.0 1.0 CA A:MET82 4.0 59.7 1.0 CB A:SER81 4.1 66.2 1.0 C A:SER81 4.1 67.9 1.0 OE2 A:GLU55 4.3 94.1 1.0 C A:MET82 4.5 60.0 1.0 C B:ARG105 4.7 53.1 1.0 OE1 A:GLU55 4.7 0.7 1.0 CE A:MET82 4.8 65.1 1.0 CD A:GLU55 4.9 0.6 1.0 CG A:LEU58 4.9 62.7 1.0

Magnesium binding site 2 out of 2 in the Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg403 b:55.1 occ:1.00 O B:PHE223 2.0 64.3 1.0 OD1 B:ASP263 2.3 51.9 1.0 OD1 B:ASN221 2.4 60.0 1.0 O B:HOH524 2.4 48.4 1.0 O B:ASP263 2.7 49.6 1.0 O B:ASN221 2.8 57.6 1.0 C B:PHE223 3.2 62.1 1.0 CG B:ASP263 3.3 59.1 1.0 CG B:ASN221 3.4 58.3 1.0 C B:ASP263 3.5 49.5 1.0 CB B:ALA266 3.5 53.9 1.0 C B:ASN221 3.5 55.0 1.0 N B:PHE223 3.7 61.5 1.0 CA B:ASP263 3.8 51.0 1.0 ND2 B:ASN221 4.0 60.1 1.0 CA B:PHE223 4.1 61.9 1.0 CB B:ASP263 4.1 55.3 1.0 C B:ARG222 4.1 58.8 1.0 N B:ASN221 4.1 62.0 1.0 N B:ARG222 4.2 59.5 1.0 CA B:ASN221 4.2 58.3 1.0 OD2 B:ASP263 4.3 60.6 1.0 N B:THR224 4.3 66.7 1.0 CB B:ASN221 4.4 57.2 1.0 OG B:SER267 4.4 54.0 1.0 N B:SER267 4.5 62.7 1.0 CA B:ARG222 4.5 65.1 1.0 CA B:THR224 4.6 67.8 1.0 CA B:ALA266 4.6 54.5 1.0 N B:MET264 4.7 45.9 1.0 O B:ARG222 4.7 59.7 1.0 CB B:PHE223 4.7 66.7 1.0 C B:ALA266 4.8 60.8 1.0 N B:ALA266 4.9 55.1 1.0

C.Ma, M.Sacco, B.Hurst, Y.Hu, T.Szeto, X.Zhang, B.Tarbet, Y.Chen, J.Wang. Crystals Structure of the Sars-Cov-2 (Covid-19) Main Protease with Inhibitor Gc-376 To Be Published.