Chlorine in PDB 8dz0: Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ensitrelvir

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ensitrelvir:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ensitrelvir, PDB code: 8dz0 was solved by G.D.Noske, G.Oliva, A.S.Godoy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.42 / 2.29
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.914, 99.018, 103.104, 90, 90, 90
R / Rfree (%)	21.9 / 27.5

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ensitrelvir also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ensitrelvir (pdb code 8dz0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ensitrelvir, PDB code: 8dz0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ensitrelvir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ensitrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:66.0 occ:1.00 CL2 A:7YY403 0.0 66.0 1.0 C22 A:7YY403 1.8 48.6 1.0 C21 A:7YY403 2.5 50.0 1.0 C13 A:7YY403 3.0 48.1 1.0 N10 A:7YY403 3.2 49.2 1.0 N12 A:7YY403 3.4 44.1 1.0 ND1 A:HIS41 3.4 53.8 1.0 SG A:CYS145 3.4 50.5 1.0 C11 A:7YY403 3.5 49.0 1.0 CE1 A:HIS41 3.8 64.8 1.0 C20 A:7YY403 3.8 53.9 1.0 CD2 A:LEU27 3.9 25.1 1.0 CB A:CYS145 4.0 35.5 1.0 C08 A:7YY403 4.2 38.5 1.0 C14 A:7YY403 4.2 63.0 1.0 CB A:LEU27 4.3 26.1 1.0 C34 A:7YY403 4.5 50.9 1.0 CG2 A:THR25 4.5 55.9 1.0 C15 A:7YY403 4.5 64.2 1.0 CG A:LEU27 4.5 28.8 1.0 O09 A:7YY403 4.5 38.8 1.0 N24 A:7YY403 4.6 43.9 1.0 CG A:HIS41 4.6 54.3 1.0 F33 A:7YY403 4.7 53.8 1.0 N19 A:7YY403 5.0 63.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ensitrelvir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ensitrelvir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:71.8 occ:1.00 CL2 B:7YY402 0.0 71.8 1.0 C22 B:7YY402 1.8 76.4 1.0 C21 B:7YY402 2.5 80.7 1.0 C13 B:7YY402 3.0 73.1 1.0 N10 B:7YY402 3.2 76.7 1.0 N12 B:7YY402 3.4 69.7 1.0 C11 B:7YY402 3.5 73.3 1.0 SG B:CYS145 3.6 62.5 1.0 CD2 B:LEU27 3.7 43.4 1.0 C20 B:7YY402 3.9 85.5 1.0 CB B:CYS145 3.9 47.3 1.0 C08 B:7YY402 4.1 69.8 1.0 C14 B:7YY402 4.2 72.8 1.0 C34 B:7YY402 4.4 83.0 1.0 ND1 B:HIS41 4.4 94.5 1.0 CG2 B:THR25 4.5 65.4 1.0 C15 B:7YY402 4.5 77.4 1.0 O09 B:7YY402 4.5 66.0 1.0 N24 B:7YY402 4.5 69.7 1.0 CB B:LEU27 4.6 42.4 1.0 CG B:LEU27 4.6 37.6 1.0 F33 B:7YY402 4.7 67.4 1.0 O B:THR26 4.7 61.5 1.0 O B:HIS41 4.8 66.0 1.0 N19 B:7YY402 5.0 80.1 1.0 C32 B:7YY402 5.0 81.1 1.0

G.D.Noske, G.Oliva, A.S.Godoy. Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ensitrelvir To Be Published.