Gold in PDB 8b0s: Sars-Cov-2 Main Protease Adduct with Au(Nhc)Cl

All present enzymatic activity of Sars-Cov-2 Main Protease Adduct with Au(Nhc)Cl:
3.4.22.69;

The structure of Sars-Cov-2 Main Protease Adduct with Au(Nhc)Cl, PDB code: 8b0s was solved by L.Massai, D.Grifagni, A.Desantis, A.Geri, V.Calderone, F.Cantini, L.Messori, L.Banci, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.43 / 2.42
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	111.92, 53.27, 44.55, 90, 102.85, 90
R / Rfree (%)	25.4 / 27.3

The binding sites of Gold atom in the Sars-Cov-2 Main Protease Adduct with Au(Nhc)Cl (pdb code 8b0s). This binding sites where shown within 5.0 Angstroms radius around Gold atom.
In total only one binding site of Gold was determined in the Sars-Cov-2 Main Protease Adduct with Au(Nhc)Cl, PDB code: 8b0s:

Gold binding site 1 out of 1 in the Sars-Cov-2 Main Protease Adduct with Au(Nhc)Cl


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 1 of Sars-Cov-2 Main Protease Adduct with Au(Nhc)Cl within 5.0Å range: probe atom residue distance (Å) B Occ A:Au401 b:45.1 occ:0.14 SG A:CYS145 2.4 47.0 1.0 O A:HOH513 2.7 41.4 1.0 CB A:CYS145 2.9 42.6 1.0 N A:CYS145 3.2 39.4 1.0 N A:GLY143 3.4 43.8 1.0 CA A:CYS145 3.6 37.4 1.0 CA A:GLY143 3.7 40.3 1.0 N A:SER144 3.7 39.6 1.0 C A:GLY143 3.8 44.2 1.0 C A:SER144 4.3 40.9 1.0 O A:HOH517 4.3 40.7 1.0 O A:HOH515 4.4 36.2 1.0 C A:ASN142 4.5 44.2 1.0 CE1 A:HIS41 4.6 38.2 1.0 CA A:SER144 4.6 41.2 1.0 O A:GLY143 4.6 42.2 1.0 NE2 A:HIS41 4.6 42.7 1.0 C A:CYS145 4.8 40.8 1.0 CA A:ASN142 4.9 42.9 1.0 O A:LEU141 4.9 40.1 1.0 OG A:SER144 5.0 38.5 1.0

L.Massai, D.Grifagni, A.De Santis, A.Geri, F.Cantini, V.Calderone, L.Banci, L.Messori. Gold-Based Metal Drugs As Inhibitors of Coronavirus Proteins: the Inhibition of Sars-Cov-2 Main Protease By Auranofin and Its Analogs. Biomolecules V. 12 2022.
ISSN: ESSN 2218-273X
PubMed: 36421689
DOI: 10.3390/BIOM12111675