Chlorine in PDB 7phz: Crystal Structure of X77 Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 in Spacegroup P2(1)2(1)2(1).

The structure of Crystal Structure of X77 Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 in Spacegroup P2(1)2(1)2(1)., PDB code: 7phz was solved by E.Costanzi, N.Demitri, P.Storici, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.33 / 1.66
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.686, 100.578, 104.395, 90, 90, 90
R / Rfree (%)	16.1 / 18.2

The structure of Crystal Structure of X77 Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 in Spacegroup P2(1)2(1)2(1). also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of X77 Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 in Spacegroup P2(1)2(1)2(1). (pdb code 7phz). 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 X77 Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 in Spacegroup P2(1)2(1)2(1)., PDB code: 7phz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of X77 Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 in Spacegroup P2(1)2(1)2(1).


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 X77 Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 in Spacegroup P2(1)2(1)2(1). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:22.8 occ:1.00 HE21 A:GLN110 2.5 27.2 1.0 H A:GLN107 2.5 25.4 1.0 HA A:ILE106 3.1 23.1 1.0 O A:HOH749 3.1 34.3 1.0 HB2 A:GLN110 3.3 23.0 1.0 HG2 A:GLN110 3.3 21.6 1.0 NE2 A:GLN110 3.3 22.6 1.0 HB2 A:GLN107 3.3 31.6 1.0 N A:GLN107 3.3 21.1 1.0 HB A:ILE106 3.4 20.3 1.0 HG2 A:GLN107 3.5 34.5 1.0 HG22 A:ILE106 3.5 23.8 1.0 CA A:ILE106 3.8 19.2 1.0 HE22 A:GLN110 3.8 27.2 1.0 CG A:GLN110 3.9 18.0 1.0 CB A:ILE106 3.9 16.9 1.0 CB A:GLN110 4.0 19.1 1.0 CB A:GLN107 4.0 26.3 1.0 C A:ILE106 4.0 23.9 1.0 CD A:GLN110 4.1 19.5 1.0 CG A:GLN107 4.1 28.8 1.0 CG2 A:ILE106 4.2 19.8 1.0 CA A:GLN107 4.2 22.8 1.0 HB3 A:GLN110 4.2 23.0 1.0 O A:HOH514 4.2 40.3 1.0 HG3 A:GLN107 4.4 34.5 1.0 HG21 A:ILE106 4.6 23.8 1.0 O A:GLN107 4.6 22.4 1.0 HG3 A:GLN110 4.8 21.6 1.0 HB3 A:GLN107 4.9 31.6 1.0 O A:ARG105 4.9 25.8 1.0 C A:GLN107 4.9 21.0 1.0 HG23 A:ILE106 5.0 23.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of X77 Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 in Spacegroup P2(1)2(1)2(1).


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 X77 Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 in Spacegroup P2(1)2(1)2(1). within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl408 b:54.8 occ:1.00 H B:TYR54 2.5 42.1 1.0 HD2 B:TYR54 3.0 37.1 1.0 HB2 B:TYR54 3.2 38.0 1.0 HA B:ASN53 3.3 55.2 1.0 N B:TYR54 3.4 35.0 1.0 O B:PRO52 3.4 48.9 1.0 CD2 B:TYR54 3.9 30.9 1.0 CB B:TYR54 4.0 31.6 1.0 H B:GLU55 4.0 50.3 1.0 CA B:ASN53 4.1 46.0 1.0 HH22 B:ARG40 4.2 30.9 1.0 C B:ASN53 4.2 38.6 1.0 HH12 B:ARG40 4.2 32.6 1.0 CA B:TYR54 4.3 31.9 1.0 O B:HOH714 4.3 44.2 1.0 C B:PRO52 4.3 49.9 1.0 CG B:TYR54 4.4 31.2 1.0 NH2 B:ARG40 4.7 25.8 1.0 N B:ASN53 4.7 47.0 1.0 NH1 B:ARG40 4.7 27.2 1.0 HG2 B:PRO52 4.7 47.9 1.0 N B:GLU55 4.8 41.9 1.0 HB3 B:TYR54 4.8 38.0 1.0 OD1 B:ASN53 4.8 47.8 1.0 HG3 B:GLU55 4.9 72.1 1.0 CE2 B:TYR54 4.9 31.7 1.0 HE2 B:TYR54 4.9 38.1 1.0 CZ B:ARG40 5.0 25.9 1.0

E.Costanzi, N.Demitri, P.Storici. Crystal Structure of X77 Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 in Spacegroup P2(1)2(1)2(1). To Be Published.