Chlorine in PDB 7nby: Crystal Structure of SU3327 (Halicin) Covalently Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.

All present enzymatic activity of Crystal Structure of SU3327 (Halicin) Covalently Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.:
2.7.7.48; 3.4.19.12; 3.4.22.69; 3.6.4.12; 3.6.4.13;

The structure of Crystal Structure of SU3327 (Halicin) Covalently Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2., PDB code: 7nby was solved by E.Costanzi, N.Demitri, B.Giabbai, P.Storici, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.03 / 1.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.234, 100.015, 103.698, 90, 90, 90
R / Rfree (%)	17.4 / 19.8

The structure of Crystal Structure of SU3327 (Halicin) Covalently Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of SU3327 (Halicin) Covalently Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. (pdb code 7nby). 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 SU3327 (Halicin) Covalently Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2., PDB code: 7nby:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of SU3327 (Halicin) Covalently Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.


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 SU3327 (Halicin) Covalently Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:44.8 occ:1.00 H A:ALA285 2.5 39.6 1.0 H B:ALA285 2.6 43.0 1.0 H B:LEU286 3.2 36.9 1.0 H A:LEU286 3.3 45.8 1.0 N A:ALA285 3.3 33.0 1.0 HB3 A:ALA285 3.3 38.6 1.0 N B:ALA285 3.4 35.7 1.0 HG B:LEU286 3.4 45.9 1.0 HB3 B:ALA285 3.4 48.2 1.0 HA B:SER284 3.5 39.4 1.0 HA A:SER284 3.5 39.6 1.0 OG B:SER284 3.6 41.2 1.0 OG A:SER284 3.6 42.7 1.0 HG A:LEU286 3.6 51.6 1.0 HD12 B:LEU286 3.7 48.1 1.0 HD12 A:LEU286 3.7 53.9 1.0 HB2 B:LEU286 3.7 42.0 1.0 N B:LEU286 3.8 30.7 1.0 N A:LEU286 3.8 38.1 1.0 HB2 A:LEU286 3.8 45.3 1.0 HG A:SER284 3.9 51.3 1.0 HG B:SER284 3.9 49.6 1.0 CA A:ALA285 4.0 34.0 1.0 CB A:ALA285 4.0 32.1 1.0 CG B:LEU286 4.1 38.2 1.0 CA B:ALA285 4.1 35.1 1.0 C A:ALA285 4.1 34.7 1.0 CA A:SER284 4.2 32.9 1.0 CA B:SER284 4.2 32.8 1.0 CB B:ALA285 4.2 40.1 1.0 C A:SER284 4.2 32.6 1.0 CG A:LEU286 4.2 43.0 1.0 C B:SER284 4.3 32.2 1.0 CD1 B:LEU286 4.3 40.0 1.0 C B:ALA285 4.3 36.8 1.0 CB B:LEU286 4.3 35.0 1.0 CB B:SER284 4.4 31.5 1.0 CB A:LEU286 4.4 37.7 1.0 CB A:SER284 4.4 32.5 1.0 CD1 A:LEU286 4.4 44.9 1.0 HB2 A:ALA285 4.4 38.6 1.0 HD11 B:LEU286 4.5 48.1 1.0 HB2 B:ALA285 4.5 48.2 1.0 HB2 B:SER284 4.6 37.9 1.0 HB2 A:SER284 4.6 39.1 1.0 CA B:LEU286 4.7 34.4 1.0 CA A:LEU286 4.7 30.8 1.0 HD11 A:LEU286 4.7 53.9 1.0 HB1 A:ALA285 4.8 38.6 1.0 HA A:ALA285 4.9 40.9 1.0 HB1 B:ALA285 5.0 48.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of SU3327 (Halicin) Covalently Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.


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 SU3327 (Halicin) Covalently Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl408 b:26.7 occ:1.00 H B:THR224 2.5 37.5 1.0 HA B:PHE223 3.0 40.8 1.0 HD1 B:PHE223 3.1 39.4 1.0 HG22 B:THR224 3.1 45.4 1.0 N B:THR224 3.3 31.6 1.0 HG23 B:THR224 3.5 45.4 1.0 HB3 B:PHE223 3.6 37.4 1.0 CA B:PHE223 3.7 33.9 1.0 CG2 B:THR224 3.8 37.8 1.0 O B:THR224 3.8 36.5 1.0 CD1 B:PHE223 4.0 33.1 1.0 C B:PHE223 4.0 30.6 1.0 CB B:PHE223 4.1 31.5 1.0 CA B:THR224 4.3 35.6 1.0 C B:THR224 4.4 36.4 1.0 HG21 B:THR224 4.5 45.4 1.0 O B:HOH510 4.5 40.8 1.0 CB B:THR224 4.5 38.4 1.0 CG B:PHE223 4.6 32.0 1.0 O B:ARG222 4.7 30.6 1.0 HB B:THR224 4.8 46.1 1.0 N B:PHE223 5.0 30.1 1.0 HB2 B:PHE223 5.0 37.4 1.0

E.Costanzi, N.Demitri, B.Giabbai, P.Storici. Crystal Structure of SU3327 (Halicin) Covalently Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. To Be Published.