Zinc in PDB 7r1t: Crystal Structure of Sars-Cov-2 NSP10/NSP16 in Complex with the SS148 Inhibitor

All present enzymatic activity of Crystal Structure of Sars-Cov-2 NSP10/NSP16 in Complex with the SS148 Inhibitor:
2.1.1.57;

The structure of Crystal Structure of Sars-Cov-2 NSP10/NSP16 in Complex with the SS148 Inhibitor, PDB code: 7r1t was solved by M.Klima, E.Boura, F.Li, A.K.Yazdi, M.Vedadi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.56 / 2.70
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	168.216, 168.216, 51.505, 90, 90, 120
R / Rfree (%)	20.5 / 24.7

The binding sites of Zinc atom in the Crystal Structure of Sars-Cov-2 NSP10/NSP16 in Complex with the SS148 Inhibitor (pdb code 7r1t). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Sars-Cov-2 NSP10/NSP16 in Complex with the SS148 Inhibitor, PDB code: 7r1t:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 NSP10/NSP16 in Complex with the SS148 Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Sars-Cov-2 NSP10/NSP16 in Complex with the SS148 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn201 b:64.8 occ:1.00 SG B:CYS90 2.1 68.6 1.0 SG B:CYS74 2.1 53.6 1.0 NE2 B:HIS83 2.1 71.6 1.0 SG B:CYS77 2.1 59.8 1.0 CB B:CYS74 3.0 53.6 1.0 CE1 B:HIS83 3.0 71.5 1.0 CD2 B:HIS83 3.1 76.9 1.0 CB B:CYS90 3.3 77.9 1.0 CB B:CYS77 3.5 58.0 1.0 N B:CYS77 3.8 64.5 1.0 CA B:CYS77 4.1 61.7 1.0 ND1 B:HIS83 4.2 81.3 1.0 CG B:HIS83 4.3 84.0 1.0 CA B:CYS74 4.4 54.2 1.0 CA B:CYS90 4.4 87.9 1.0 CB B:LYS93 4.7 49.1 1.0 CB B:TYR76 4.7 69.1 1.0 C B:TYR76 4.7 63.7 1.0 N B:LYS93 4.8 54.3 1.0 C B:CYS74 4.9 54.3 1.0 CB B:LEU92 4.9 54.8 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 NSP10/NSP16 in Complex with the SS148 Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Sars-Cov-2 NSP10/NSP16 in Complex with the SS148 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn202 b:107.8 occ:1.00 SG B:CYS117 2.2 87.4 1.0 SG B:CYS120 2.2 89.8 1.0 SG B:CYS130 2.3 113.1 1.0 SG B:CYS128 2.4 90.5 1.0 CB B:CYS130 2.9 122.7 1.0 CB B:CYS120 3.0 90.0 1.0 CB B:CYS117 3.2 88.9 1.0 N B:CYS120 3.7 88.6 1.0 CB B:CYS128 3.8 101.9 1.0 CA B:CYS120 3.9 87.2 1.0 CG2 B:VAL119 3.9 94.3 1.0 N B:CYS130 3.9 126.7 1.0 CA B:CYS130 4.0 125.1 1.0 CA B:CYS128 4.4 109.3 1.0 CA B:CYS117 4.6 87.2 1.0 C B:CYS120 4.6 84.2 1.0 N B:SER129 4.6 121.7 1.0 C B:CYS128 4.7 118.1 1.0 C B:VAL119 4.8 89.3 1.0 N B:GLY121 4.9 85.2 1.0 C B:CYS117 5.0 86.3 1.0

M.Klima, A.Khalili Yazdi, F.Li, I.Chau, T.Hajian, A.Bolotokova, H.U.Kaniskan, Y.Han, K.Wang, D.Li, M.Luo, J.Jin, E.Boura, M.Vedadi. Crystal Structure of Sars-Cov-2 NSP10-NSP16 in Complex with Small Molecule Inhibitors, SS148 and WZ16. Protein Sci. V. 31 E4395 2022.
ISSN: ESSN 1469-896X
PubMed: 36040262
DOI: 10.1002/PRO.4395