Magnesium in PDB 9fx7: Crystal Structure of CRYO2RT Sars-Cov-2 Main Protease at 294K

All present enzymatic activity of Crystal Structure of CRYO2RT Sars-Cov-2 Main Protease at 294K:
3.4.22.69;

The structure of Crystal Structure of CRYO2RT Sars-Cov-2 Main Protease at 294K, PDB code: 9fx7 was solved by C.Y.Huang, S.Aumonier, A.Mac Sweeney, V.Olieric, M.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	73.08 / 2.28
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.64, 101.558, 105.255, 90, 90, 90
R / Rfree (%)	20.3 / 24.4

The binding sites of Magnesium atom in the Crystal Structure of CRYO2RT Sars-Cov-2 Main Protease at 294K (pdb code 9fx7). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of CRYO2RT Sars-Cov-2 Main Protease at 294K, PDB code: 9fx7:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of CRYO2RT Sars-Cov-2 Main Protease at 294K


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 CRYO2RT Sars-Cov-2 Main Protease at 294K within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:54.0 occ:1.00 O A:PHE223 2.1 47.1 1.0 OD1 A:ASP263 2.2 53.6 1.0 OD1 A:ASN221 2.5 45.1 1.0 O A:ASN221 2.5 45.3 1.0 O A:ASP263 2.8 41.5 1.0 C A:PHE223 3.2 47.4 1.0 C A:ASN221 3.4 45.2 1.0 N A:PHE223 3.4 46.3 1.0 CG A:ASP263 3.4 52.6 1.0 CG A:ASN221 3.6 44.2 1.0 C A:ASP263 3.7 41.0 1.0 OG A:SER267 3.8 43.8 1.0 CA A:PHE223 3.8 47.3 1.0 CA A:ASP263 3.9 41.7 1.0 CB A:ALA266 4.0 38.1 1.0 N A:ASN221 4.0 43.0 1.0 C A:ARG222 4.0 46.5 0.4 CA A:ASN221 4.1 43.7 1.0 C A:ARG222 4.1 46.5 0.6 CB A:ASP263 4.2 45.0 1.0 N A:ARG222 4.2 45.6 0.6 N A:ARG222 4.2 45.7 0.4 N A:THR224 4.4 47.5 1.0 N A:SER267 4.4 37.0 1.0 CB A:ASN221 4.4 43.5 1.0 OD2 A:ASP263 4.4 57.1 1.0 CA A:ARG222 4.4 46.5 0.4 CA A:ARG222 4.5 46.3 0.6 CB A:PHE223 4.5 48.1 1.0 ND2 A:ASN221 4.6 44.0 1.0 O A:ARG222 4.8 46.6 0.4 C A:ALA266 4.8 37.3 1.0 O A:HOH580 4.8 60.2 1.0 N A:MET264 4.9 39.8 1.0 CA A:THR224 4.9 48.5 1.0 O A:ARG222 4.9 46.6 0.6 CA A:ALA266 4.9 37.5 1.0 CB A:SER267 4.9 39.3 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of CRYO2RT Sars-Cov-2 Main Protease at 294K


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of CRYO2RT Sars-Cov-2 Main Protease at 294K within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg504 b:50.0 occ:1.00 OD2 B:ASP263 2.2 68.5 1.0 OD1 B:ASN221 2.4 46.1 1.0 O B:HOH601 2.4 41.2 1.0 O B:ASN221 2.5 43.5 1.0 O B:PHE223 2.5 47.3 1.0 O B:ASP263 2.9 50.5 1.0 C B:ASN221 3.3 43.6 1.0 CG B:ASP263 3.4 64.0 1.0 CG B:ASN221 3.5 45.0 1.0 C B:PHE223 3.6 46.8 1.0 C B:ASP263 3.6 50.6 1.0 N B:PHE223 3.7 43.5 1.0 N B:ASN221 3.7 43.9 1.0 CA B:ASP263 3.9 52.0 1.0 CA B:ASN221 3.9 43.4 1.0 CA B:PHE223 4.1 44.8 1.0 OG B:SER267 4.1 47.8 1.0 CB B:ALA266 4.2 47.0 1.0 C B:ARG222 4.2 43.5 1.0 CB B:ASP263 4.2 55.4 1.0 N B:ARG222 4.3 43.6 1.0 OD1 B:ASP263 4.3 64.7 1.0 CB B:ASN221 4.3 43.0 1.0 ND2 B:ASN221 4.5 45.2 1.0 CA B:ARG222 4.6 43.5 1.0 N B:THR224 4.7 47.7 1.0 N B:SER267 4.7 44.8 1.0 N B:MET264 4.7 49.6 1.0 CB B:PHE223 4.7 44.3 1.0 O B:ARG222 4.9 43.6 1.0 C B:LEU220 5.0 44.4 1.0

C.Y.Huang, S.Aumonier, V.Olieric, M.Wang. CRYO2RT: A High-Throughput Method For Room-Temperature Macromolecular Crystallography From Frozen Crystals CRYO2RT: A High-Throughput Method For Room-Temperature Macromolecular Crystallography From Frozen Crystals CRYO2RT: A High-Throughput Method For Room-Temperature Macromolecular Crystallography From Frozen Crystals CRYO2RT: A High-Throughput Method For Room-Temperature Macromolecular Crystallography From Frozen Crystals Acta Crystallogr.,Sect.D 2024.
ISSN: ESSN 1399-0047
DOI: 10.1107/S2059798324006697