Gold in PDB 8b0t: Sars-Cov-2 Main Protease Adduct with Au(PET3)Br

All present enzymatic activity of Sars-Cov-2 Main Protease Adduct with Au(PET3)Br:
3.4.22.69;

The structure of Sars-Cov-2 Main Protease Adduct with Au(PET3)Br, PDB code: 8b0t was solved by L.Massai, D.Grifagni, A.De Santis, A.Geri, V.Calderone, F.Cantini, L.Banci, L.Messori, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.13 / 2.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.22, 53.51, 44.8, 90, 102.06, 90
R / Rfree (%)	23.7 / 27.6

The binding sites of Gold atom in the Sars-Cov-2 Main Protease Adduct with Au(PET3)Br (pdb code 8b0t). This binding sites where shown within 5.0 Angstroms radius around Gold atom.
In total 2 binding sites of Gold where determined in the Sars-Cov-2 Main Protease Adduct with Au(PET3)Br, PDB code: 8b0t:
Jump to Gold binding site number: 1; 2;

Gold binding site 1 out of 2 in the Sars-Cov-2 Main Protease Adduct with Au(PET3)Br


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(PET3)Br within 5.0Å range: probe atom residue distance (Å) B Occ A:Au401 b:60.4 occ:0.35 NZ A:LYS102 2.3 59.4 1.0 SG A:CYS156 2.4 63.5 1.0 CB A:CYS156 3.6 67.8 1.0 CE A:LYS102 3.7 60.6 1.0 N A:TYR101 3.9 63.6 1.0 CB A:LYS100 4.0 69.7 1.0 CG A:LYS102 4.0 57.9 1.0 O A:TYR101 4.1 57.5 1.0 C A:LYS100 4.2 63.1 1.0 C A:TYR101 4.3 58.7 1.0 CA A:CYS156 4.4 68.7 1.0 CA A:TYR101 4.5 62.4 1.0 CD A:LYS102 4.5 59.3 1.0 CA A:LYS100 4.5 65.1 1.0 O A:LYS100 4.7 62.5 1.0 N A:LYS102 4.9 58.5 1.0

Gold binding site 2 out of 2 in the Sars-Cov-2 Main Protease Adduct with Au(PET3)Br


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 2 of Sars-Cov-2 Main Protease Adduct with Au(PET3)Br within 5.0Å range: probe atom residue distance (Å) B Occ A:Au402 b:59.3 occ:0.16 SG A:CYS145 2.3 50.1 1.0 CB A:CYS145 2.7 50.1 1.0 N A:CYS145 3.1 54.6 1.0 CA A:CYS145 3.5 51.8 1.0 N A:GLY143 3.6 61.0 1.0 CA A:GLY143 3.7 62.7 1.0 C A:GLY143 3.9 64.7 1.0 N A:SER144 3.9 58.9 1.0 C A:SER144 4.3 53.4 1.0 CE1 A:HIS41 4.5 53.4 1.0 O A:GLY143 4.5 67.7 1.0 C A:CYS145 4.6 48.9 1.0 O A:HOH515 4.6 46.0 1.0 CA A:SER144 4.7 55.5 1.0 O A:CYS145 4.7 47.2 1.0 CB A:LEU27 4.8 48.6 1.0 C A:ASN142 4.8 64.3 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