Chlorine in PDB 9cjq: X-Ray Crystal Structure of Sars-Cov-2 Main Protease Quadruple Mutants in Complex with Ensitrelvir

The structure of X-Ray Crystal Structure of Sars-Cov-2 Main Protease Quadruple Mutants in Complex with Ensitrelvir, PDB code: 9cjq was solved by M.A.Esler, K.Shi, R.S.Harris, H.Aihara, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.33 / 2.24
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.022, 106.994, 116.522, 90, 99.34, 90
R / Rfree (%)	22.1 / 25.8

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

Fluorine

(F)

12 atoms

The binding sites of Chlorine atom in the X-Ray Crystal Structure of Sars-Cov-2 Main Protease Quadruple Mutants in Complex with Ensitrelvir (pdb code 9cjq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Crystal Structure of Sars-Cov-2 Main Protease Quadruple Mutants in Complex with Ensitrelvir, PDB code: 9cjq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the X-Ray Crystal Structure of Sars-Cov-2 Main Protease Quadruple Mutants 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 X-Ray Crystal Structure of Sars-Cov-2 Main Protease Quadruple Mutants in Complex with Ensitrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:44.0 occ:1.00 CL2 A:7YY401 0.0 44.0 1.0 C22 A:7YY401 1.7 38.4 1.0 C21 A:7YY401 2.7 44.9 1.0 C13 A:7YY401 2.7 46.2 1.0 N12 A:7YY401 3.0 38.9 1.0 C11 A:7YY401 3.1 46.3 1.0 N10 A:7YY401 3.1 46.4 1.0 CD2 A:LEU27 3.2 57.3 1.0 C34 A:7YY401 3.7 43.4 1.0 SG A:CYS145 3.8 43.3 1.0 CB A:CYS145 3.8 42.9 1.0 CG A:LEU27 3.9 50.8 1.0 C08 A:7YY401 4.0 41.9 1.0 N24 A:7YY401 4.0 49.4 1.0 C20 A:7YY401 4.0 48.3 1.0 C14 A:7YY401 4.0 43.7 1.0 CD2 A:HIS41 4.0 51.8 1.0 CD1 A:LEU27 4.1 43.6 1.0 F33 A:7YY401 4.2 45.6 1.0 C32 A:7YY401 4.3 41.8 1.0 C15 A:7YY401 4.5 38.9 1.0 C26 A:7YY401 4.5 43.3 1.0 O09 A:7YY401 4.6 41.8 1.0 N07 A:7YY401 4.7 42.2 1.0 C25 A:7YY401 4.7 40.9 1.0 CB A:HIS41 4.7 47.4 1.0 CG A:HIS41 4.7 50.1 1.0 C35 A:7YY401 4.7 45.6 1.0 O A:THR26 4.9 51.1 1.0

Chlorine binding site 2 out of 4 in the X-Ray Crystal Structure of Sars-Cov-2 Main Protease Quadruple Mutants 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 X-Ray Crystal Structure of Sars-Cov-2 Main Protease Quadruple Mutants in Complex with Ensitrelvir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:39.4 occ:1.00 CL2 B:7YY401 0.0 39.4 1.0 C22 B:7YY401 1.7 32.8 1.0 C21 B:7YY401 2.7 28.8 1.0 C13 B:7YY401 2.7 31.0 1.0 N12 B:7YY401 3.0 36.2 1.0 N10 B:7YY401 3.1 36.9 1.0 C11 B:7YY401 3.1 40.2 1.0 SG B:CYS145 3.6 41.2 1.0 CB B:CYS145 3.6 40.0 1.0 C34 B:7YY401 3.9 30.1 1.0 C08 B:7YY401 3.9 35.0 1.0 C20 B:7YY401 4.0 28.0 1.0 C14 B:7YY401 4.0 35.2 1.0 N24 B:7YY401 4.1 41.1 1.0 CD2 B:HIS41 4.1 44.6 1.0 F33 B:7YY401 4.4 38.0 1.0 O09 B:7YY401 4.5 44.9 1.0 C15 B:7YY401 4.5 25.4 1.0 C32 B:7YY401 4.6 33.9 1.0 N07 B:7YY401 4.7 33.6 1.0 O B:HOH523 4.7 36.0 1.0 CD2 B:LEU27 4.7 40.6 1.0 C26 B:7YY401 4.8 32.5 1.0 C35 B:7YY401 4.8 36.5 1.0 O B:HOH533 4.8 33.6 1.0 C25 B:7YY401 4.8 37.2 1.0 O B:THR26 4.8 44.0 1.0 CG B:HIS41 4.8 43.9 1.0 CB B:HIS41 4.9 42.7 1.0 CB B:LEU27 4.9 41.0 1.0

Chlorine binding site 3 out of 4 in the X-Ray Crystal Structure of Sars-Cov-2 Main Protease Quadruple Mutants in Complex with Ensitrelvir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Crystal Structure of Sars-Cov-2 Main Protease Quadruple Mutants in Complex with Ensitrelvir within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl401 b:45.8 occ:1.00 CL2 C:7YY401 0.0 45.8 1.0 C22 C:7YY401 1.7 19.1 1.0 C21 C:7YY401 2.7 15.5 1.0 C13 C:7YY401 2.7 24.3 1.0 N12 C:7YY401 3.0 29.2 1.0 N10 C:7YY401 3.1 29.6 1.0 C11 C:7YY401 3.1 33.0 1.0 CD2 C:LEU27 3.2 50.6 1.0 SG C:CYS145 3.7 35.7 1.0 C34 C:7YY401 3.8 25.6 1.0 CB C:CYS145 3.8 31.9 1.0 C20 C:7YY401 4.0 22.9 1.0 C14 C:7YY401 4.0 26.8 1.0 C08 C:7YY401 4.0 24.8 1.0 N24 C:7YY401 4.0 27.6 1.0 CD2 C:HIS41 4.0 24.4 1.0 CG C:LEU27 4.1 31.6 1.0 O C:HOH502 4.2 39.2 1.0 F33 C:7YY401 4.2 33.5 1.0 CD1 C:LEU27 4.4 25.0 1.0 C32 C:7YY401 4.4 27.6 1.0 O C:HOH517 4.4 21.5 1.0 C15 C:7YY401 4.5 15.3 1.0 O09 C:7YY401 4.6 30.4 1.0 C26 C:7YY401 4.6 26.2 1.0 CG C:HIS41 4.7 30.0 1.0 C25 C:7YY401 4.7 23.9 1.0 N07 C:7YY401 4.7 31.3 1.0 C35 C:7YY401 4.8 31.7 1.0 CB C:HIS41 4.8 26.6 1.0 O C:THR26 4.9 23.0 1.0

Chlorine binding site 4 out of 4 in the X-Ray Crystal Structure of Sars-Cov-2 Main Protease Quadruple Mutants in Complex with Ensitrelvir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Crystal Structure of Sars-Cov-2 Main Protease Quadruple Mutants in Complex with Ensitrelvir within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl401 b:40.9 occ:1.00 CL2 D:7YY401 0.0 40.9 1.0 C22 D:7YY401 1.7 32.0 1.0 C21 D:7YY401 2.7 36.4 1.0 C13 D:7YY401 2.7 30.7 1.0 N12 D:7YY401 3.0 31.2 1.0 N10 D:7YY401 3.1 35.4 1.0 C11 D:7YY401 3.1 34.6 1.0 CD2 D:LEU27 3.2 48.2 1.0 CB D:CYS145 3.7 28.9 1.0 SG D:CYS145 3.7 39.6 1.0 C34 D:7YY401 3.9 27.4 1.0 C08 D:7YY401 3.9 38.2 1.0 CG D:LEU27 4.0 42.3 1.0 C20 D:7YY401 4.0 34.8 1.0 N24 D:7YY401 4.0 41.1 1.0 C14 D:7YY401 4.0 30.4 1.0 CD2 D:HIS41 4.2 29.2 1.0 CD1 D:LEU27 4.2 30.8 1.0 O09 D:7YY401 4.5 36.4 1.0 C15 D:7YY401 4.5 32.6 1.0 F33 D:7YY401 4.5 31.8 1.0 O D:HOH523 4.5 39.2 1.0 C32 D:7YY401 4.6 29.1 1.0 C26 D:7YY401 4.6 23.0 1.0 N07 D:7YY401 4.7 34.8 1.0 C35 D:7YY401 4.7 36.7 1.0 C25 D:7YY401 4.7 27.1 1.0 CG D:HIS41 4.8 29.1 1.0 CB D:HIS41 4.8 27.0 1.0 O D:THR26 4.9 32.7 1.0

M.A.Esler, K.Shi, R.S.Harris, H.Aihara. X-Ray Crystal Structure of Sars-Cov-2 Main Protease Quadruple Mutants in Complex with Ensitrelvir To Be Published.