Magnesium in PDB 7tix: Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB56

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB56:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB56, PDB code: 7tix was solved by F.Forouhar, H.Liu, S.Iketani, A.Zack, N.Khanizeman, E.Bednarova, B.Fowler, S.J.Hong, H.Mohri, M.S.Nair, Y.Huang, N.E.S.Tay, S.Lee, C.Karan, S.J.Resnick, C.Quinn, W.Li, H.Shion, C.Jurtschenko, M.A.Lauber, T.Mcdonald, M.E.Stokes, B.Hurst, T.Rovis, A.Chavez, D.D.Ho, B.R.Stockwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.07 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.729, 81.462, 54.566, 90, 116.62, 90
R / Rfree (%)	17.2 / 21.5

The binding sites of Magnesium atom in the Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB56 (pdb code 7tix). 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 3CL in Complex with Inhibitor EB56, PDB code: 7tix:

Magnesium binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB56


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 3CL in Complex with Inhibitor EB56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:64.2 occ:1.00 OD1 A:ASP263 2.2 81.1 1.0 O A:HOH502 2.3 60.1 1.0 OD1 A:ASN221 2.4 52.6 1.0 O A:PHE223 2.6 70.2 1.0 O A:ASN221 2.7 46.8 1.0 O A:ASP263 2.7 41.5 1.0 CG A:ASP263 3.3 77.4 1.0 CG A:ASN221 3.4 54.9 1.0 C A:ASN221 3.5 50.1 1.0 C A:ASP263 3.6 47.1 1.0 OG A:SER267 3.6 55.2 1.0 C A:PHE223 3.7 68.1 1.0 N A:ASN221 3.8 54.9 1.0 N A:PHE223 3.9 67.9 1.0 CA A:ASP263 4.0 56.8 1.0 CB A:ALA266 4.1 46.0 1.0 CA A:ASN221 4.1 51.8 1.0 OD2 A:ASP263 4.1 86.0 1.0 N A:SER267 4.1 39.9 1.0 ND2 A:ASN221 4.2 58.8 1.0 CB A:ASP263 4.2 65.6 1.0 C A:ARG222 4.3 72.2 1.0 CA A:PHE223 4.3 65.5 1.0 CB A:ASN221 4.4 53.4 1.0 N A:ARG222 4.4 56.6 1.0 C A:ALA266 4.5 47.5 1.0 N A:MET264 4.6 43.4 1.0 CB A:SER267 4.6 48.0 1.0 CA A:ARG222 4.7 65.7 1.0 CA A:ALA266 4.7 46.2 1.0 O A:ARG222 4.8 79.8 1.0 CA A:SER267 4.8 44.4 1.0 N A:THR224 4.8 64.3 1.0 CB A:PHE223 5.0 68.3 1.0 N A:ALA266 5.0 48.0 1.0

H.Liu, S.Iketani, A.Zask, N.Khanizeman, E.Bednarova, F.Forouhar, B.Fowler, S.J.Hong, H.Mohri, M.S.Nair, Y.Huang, N.E.S.Tay, S.Lee, C.Karan, S.J.Resnick, C.Quinn, W.Li, H.Shion, X.Xia, J.D.Daniels, M.Bartolo-Cruz, M.Farina, P.Rajbhandari, C.Jurtschenko, M.A.Lauber, T.Mcdonald, M.E.Stokes, B.L.Hurst, T.Rovis, A.Chavez, D.D.Ho, B.R.Stockwell. Development of Optimized Drug-Like Small Molecule Inhibitors of the Sars-Cov-2 3CL Protease For Treatment of Covid-19. Nat Commun V. 13 1891 2022.
ISSN: ESSN 2041-1723
PubMed: 35393402
DOI: 10.1038/S41467-022-29413-2