Magnesium in PDB 7grr: Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-14

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-14:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-14, PDB code: 7grr was solved by C.-Y.Huang, A.Metz, M.Sharpe, A.Sweeney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.04 / 1.68
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.77, 100.55, 104.08, 90, 90, 90
R / Rfree (%)	21.2 / 24.8

The binding sites of Magnesium atom in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-14 (pdb code 7grr). 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 Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-14, PDB code: 7grr:

Magnesium binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-14


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-14 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg404 b:35.2 occ:1.00 O B:PHE223 2.3 31.7 1.0 O B:HOH539 2.3 33.0 1.0 OD1 B:ASP263 2.3 36.0 1.0 OD1 B:ASN221 2.4 26.8 1.0 O B:ASN221 2.7 25.5 1.0 O B:ASP263 3.0 26.7 1.0 C B:PHE223 3.3 31.8 1.0 N B:PHE223 3.4 23.8 1.0 C B:ASN221 3.4 27.6 1.0 CG B:ASN221 3.5 28.8 1.0 CG B:ASP263 3.6 41.7 1.0 C B:ASP263 3.7 34.0 1.0 CB B:ALA266 3.8 35.4 1.0 N B:ASN221 3.9 32.6 1.0 CA B:PHE223 3.9 28.2 1.0 CA B:ASP263 4.0 37.8 1.0 CA B:ASN221 4.1 26.0 1.0 C B:ARG222 4.1 26.3 0.4 C B:ARG222 4.1 26.3 0.6 OG B:SER267 4.2 29.6 1.0 N B:ARG222 4.2 24.9 0.4 N B:ARG222 4.2 24.9 0.6 CB B:ASP263 4.4 34.9 1.0 CB B:ASN221 4.4 21.9 1.0 ND2 B:ASN221 4.4 25.9 1.0 N B:SER267 4.5 29.5 1.0 CB B:PHE223 4.5 24.5 1.0 OD2 B:ASP263 4.5 39.8 1.0 N B:THR224 4.5 31.2 1.0 CA B:ARG222 4.6 26.3 0.4 CA B:ARG222 4.6 26.3 0.6 O B:ARG222 4.8 27.2 0.4 O B:ARG222 4.8 27.2 0.6 CA B:ALA266 4.9 31.3 1.0 N B:MET264 4.9 32.5 1.0 C B:ALA266 4.9 29.2 1.0 CA B:THR224 5.0 26.2 1.0

C.Y.Huang, A.Metz, R.Lange, N.Artico, C.Potot, J.Hazemann, M.Muller, M.Dos Santos, A.Chambovey, D.Ritz, D.Eris, S.Meyer, G.Bourquin, M.Sharpe, A.Mac Sweeney. Fragment-Based Screening Targeting An Open Form of the Sars-Cov-2 Main Protease Binding Pocket. Acta Crystallogr D Struct V. 80 123 2024BIOL.
ISSN: ISSN 2059-7983
PubMed: 38289714
DOI: 10.1107/S2059798324000329