Chlorine in PDB 8did: Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors

All present enzymatic activity of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors:
3.4.22.69;

The structure of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors, PDB code: 8did was solved by I.Singh, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.22 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.238, 53.666, 115.632, 90, 100.94, 90
R / Rfree (%)	25.4 / 29.4

The structure of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors also contains other interesting chemical elements:

Bromine

(Br)

4 atoms

The binding sites of Chlorine atom in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors (pdb code 8did). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors, PDB code: 8did:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:82.6 occ:1.00 CL01 A:U0R401 0.0 82.6 1.0 C02 A:U0R401 1.7 55.4 1.0 C08 A:U0R401 2.7 52.4 1.0 C03 A:U0R401 2.8 54.2 1.0 C09 A:U0R401 3.1 50.4 1.0 O A:HOH525 3.1 32.8 1.0 O A:HOH501 3.9 37.0 1.0 C07 A:U0R401 4.0 49.8 1.0 C04 A:U0R401 4.0 52.8 1.0 OE1 A:GLN189 4.2 49.0 1.0 O10 A:U0R401 4.4 45.1 1.0 CD A:GLN189 4.5 45.9 1.0 C05 A:U0R401 4.6 45.8 1.0 CG A:GLN189 4.8 46.1 1.0 CB A:GLN189 4.8 42.4 1.0

Chlorine binding site 2 out of 2 in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:82.6 occ:1.00 CL01 B:U0R401 0.0 82.6 1.0 C02 B:U0R401 1.7 55.4 1.0 C08 B:U0R401 2.7 52.4 1.0 C03 B:U0R401 2.8 54.2 1.0 C09 B:U0R401 3.1 50.4 1.0 O B:HOH537 3.2 35.4 1.0 C07 B:U0R401 4.0 49.8 1.0 C04 B:U0R401 4.0 52.8 1.0 O10 B:U0R401 4.4 45.1 1.0 C05 B:U0R401 4.6 45.8 1.0 OE1 B:GLN189 4.6 49.5 1.0 CG B:GLN189 4.7 43.0 1.0 CD B:GLN189 4.7 40.4 1.0 CB B:GLN189 4.8 37.4 1.0 CG B:MET49 4.9 48.3 1.0

E.A.Fink, C.Bardine, S.Gahbauer, I.Singh, T.Detomasi, K.White, S.Gu, X.Wan, J.Chen, B.Ary, I.Glenn, J.O'connell, H.O'donnell, P.Fajtova, J.Lyu, S.Vigneron, N.J.Young, I.S.Kondratov, A.Alisoltani, L.M.Simons, R.Lorenzo-Redondo, E.A.Ozer, J.F.Hultquist, A.J.O'donoghue, Y.Moroz, J.Taunton, A.R.Renslo, J.J.Irwin, A.Garcia-Sastre, B.K.Shoichet, C.S.Craik. Large Library Docking For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors. Protein Sci. E4712 2023.
ISSN: ESSN 1469-896X
PubMed: 37354015
DOI: 10.1002/PRO.4712