Chlorine in PDB 8dib: 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: 8dib 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)	38.73 / 2.17
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.911, 53.72, 115.527, 90, 100.83, 90
R / Rfree (%)	22.1 / 27.6

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)

2 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 8dib). 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: 8dib:
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:95.7 occ:1.00 CL21 A:TKX401 0.0 95.7 1.0 C20 A:TKX401 1.8 95.2 1.0 C04 A:TKX401 2.8 95.0 1.0 C19 A:TKX401 2.8 95.4 1.0 N02 A:TKX401 3.0 94.5 1.0 O A:ARG188 3.2 37.5 1.0 SD A:MET165 3.3 67.8 1.0 O01 A:TKX401 3.5 94.9 1.0 O03 A:TKX401 3.5 94.0 1.0 CB A:MET165 3.5 48.1 1.0 C A:ARG188 3.7 41.9 1.0 N A:ARG188 3.9 40.5 1.0 C05 A:TKX401 4.0 95.5 1.0 C18 A:TKX401 4.0 96.0 1.0 CG A:MET165 4.1 57.2 1.0 N A:GLN189 4.1 43.6 1.0 CA A:GLN189 4.2 47.4 1.0 CA A:ARG188 4.4 42.2 1.0 O A:VAL186 4.4 38.1 1.0 OE1 A:GLN192 4.5 37.7 1.0 C06 A:TKX401 4.6 96.8 1.0 C A:ASP187 4.6 36.9 1.0 CE A:MET165 4.6 67.5 1.0 CA A:ASP187 4.7 32.5 1.0 CB A:GLN189 4.9 49.6 1.0 CA A:MET165 4.9 42.2 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:95.7 occ:1.00 CL21 B:TKX401 0.0 95.7 1.0 C20 B:TKX401 1.8 95.2 1.0 CG B:MET165 2.5 66.0 1.0 SD B:MET165 2.6 73.7 1.0 C19 B:TKX401 2.8 95.4 1.0 C04 B:TKX401 2.8 95.0 1.0 N02 B:TKX401 3.0 94.5 1.0 O01 B:TKX401 3.5 94.9 1.0 O03 B:TKX401 3.5 94.0 1.0 CE B:MET165 3.8 70.8 1.0 CB B:MET165 3.9 55.1 1.0 C18 B:TKX401 4.0 96.0 1.0 C05 B:TKX401 4.0 95.5 1.0 N B:GLN189 4.3 67.5 1.0 O B:VAL186 4.4 43.7 1.0 CA B:GLN189 4.5 70.8 1.0 NE2 B:GLN192 4.6 48.6 1.0 C06 B:TKX401 4.6 96.8 1.0 CA B:MET165 4.8 43.2 1.0

E.A.Fink, C.Bardine, S.Gahbauer, I.Singh, K.White, S.Gu, X.Wan, B.Ary, I.Glenn, J.O'connell Iii, H.O.Donnell, P.Fajtova, J.Lyu, S.Vigneron, N.Young, C.Cohort, I.S.Kondratov, A.O.Donoghue, Y.Moroz, J.Taunton, A.Renslo, J.J.Irwin, A.G.Sastre, B.K.Shoichet, C.S.Craik. Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors To Be Published.