Chlorine in PDB 8dz1: Crystal Structure of Sars-Cov-2 Main Protease Mutant M49I in Complex with Ensitrelvir

The structure of Crystal Structure of Sars-Cov-2 Main Protease Mutant M49I in Complex with Ensitrelvir, PDB code: 8dz1 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)	71.52 / 2.08
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.59, 99.066, 103.352, 90, 90, 90
R / Rfree (%)	21.8 / 25.6

The structure of Crystal Structure of Sars-Cov-2 Main Protease Mutant M49I 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 Mutant M49I in Complex with Ensitrelvir (pdb code 8dz1). 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 Mutant M49I in Complex with Ensitrelvir, PDB code: 8dz1:
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 Mutant M49I 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 Mutant M49I in Complex with Ensitrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:92.4 occ:1.00 CL2 A:7YY403 0.0 92.4 1.0 C22 A:7YY403 1.8 89.0 1.0 C21 A:7YY403 2.4 89.9 1.0 N10 A:7YY403 2.9 81.7 1.0 C13 A:7YY403 3.0 89.5 1.0 NE2 A:HIS41 3.0 48.0 1.0 C11 A:7YY403 3.4 78.4 1.0 N12 A:7YY403 3.4 84.7 1.0 C20 A:7YY403 3.8 93.5 1.0 C08 A:7YY403 3.8 65.8 1.0 CD2 A:HIS41 3.9 45.1 1.0 CE1 A:HIS41 3.9 43.8 1.0 SG A:CYS145 4.0 46.1 1.0 O09 A:7YY403 4.1 54.8 1.0 CG2 A:THR25 4.1 60.0 1.0 C14 A:7YY403 4.2 99.3 1.0 CD2 A:LEU27 4.2 31.0 1.0 CB A:CYS145 4.4 37.2 1.0 C15 A:7YY403 4.5 100.4 1.0 N24 A:7YY403 4.6 70.8 1.0 CB A:LEU27 4.6 27.3 1.0 CG A:LEU27 4.9 31.2 1.0 N07 A:7YY403 4.9 68.5 1.0 N19 A:7YY403 4.9 88.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease Mutant M49I 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 Mutant M49I in Complex with Ensitrelvir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:99.0 occ:1.00 CL2 B:7YY402 0.0 99.0 1.0 C22 B:7YY402 1.8 104.4 1.0 C21 B:7YY402 2.5 98.5 1.0 N10 B:7YY402 2.9 94.9 1.0 C13 B:7YY402 3.0 96.4 1.0 C11 B:7YY402 3.4 94.0 1.0 SG B:CYS145 3.4 50.5 1.0 N12 B:7YY402 3.4 91.8 1.0 CB B:CYS145 3.6 45.1 1.0 NE2 B:HIS41 3.7 69.7 1.0 C08 B:7YY402 3.8 86.0 1.0 C20 B:7YY402 3.8 92.0 1.0 CD2 B:LEU27 3.9 47.7 1.0 CB B:LEU27 4.1 37.1 1.0 O09 B:7YY402 4.1 80.8 1.0 C14 B:7YY402 4.2 92.2 1.0 CG B:LEU27 4.4 44.0 1.0 O B:THR26 4.4 63.1 1.0 CD2 B:HIS41 4.5 63.2 1.0 C15 B:7YY402 4.5 88.3 1.0 N24 B:7YY402 4.6 87.1 1.0 CE1 B:HIS41 4.6 54.5 1.0 N B:CYS145 4.9 45.9 1.0 CA B:CYS145 4.9 40.1 1.0 N07 B:7YY402 4.9 81.3 1.0 N19 B:7YY402 5.0 82.0 1.0

G.D.Noske, G.Oliva, A.S.Godoy. Crystal Structure of Sars-Cov-2 Main Protease Mutant M49I in Complex with Ensitrelvir To Be Published.