Chlorine in PDB 7z3u: Crystal Structure of Sars-Cov-2 Main Protease After Incubation with Sulfo-Calpeptin

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease After Incubation with Sulfo-Calpeptin:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 Main Protease After Incubation with Sulfo-Calpeptin, PDB code: 7z3u was solved by P.Y.A.Reinke, S.Falke, J.Lieske, W.Ewert, J.Loboda, A.Rahmani Mashhour, M.Hauser, K.Karnicar, A.Usenik, N.Lindic, M.Lach, H.Boehler, T.Beck, R.Cox, H.N.Chapman, W.Hinrichs, D.Turk, S.Guenther, A.Meents, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.22 / 1.72
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.692, 99.598, 103.261, 90, 90, 90
R / Rfree (%)	18.7 / 21.6

The structure of Crystal Structure of Sars-Cov-2 Main Protease After Incubation with Sulfo-Calpeptin also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease After Incubation with Sulfo-Calpeptin (pdb code 7z3u). 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 After Incubation with Sulfo-Calpeptin, PDB code: 7z3u:
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 After Incubation with Sulfo-Calpeptin


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 After Incubation with Sulfo-Calpeptin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:45.7 occ:1.00 H A:ALA285 2.5 44.5 1.0 H B:ALA285 2.5 46.9 1.0 O B:HOH699 3.1 48.9 1.0 H B:LEU286 3.2 41.4 1.0 HA A:SER284 3.2 48.1 1.0 N A:ALA285 3.3 37.0 1.0 N B:ALA285 3.3 39.0 1.0 H A:LEU286 3.3 40.7 1.0 HB2 B:ALA285 3.4 48.3 1.0 HA B:SER284 3.4 49.0 1.0 OG A:SER284 3.4 45.2 1.0 HD12 B:LEU286 3.4 48.6 1.0 HB3 A:ALA285 3.5 45.9 1.0 HG A:LEU286 3.5 57.5 1.0 OG B:SER284 3.5 45.3 1.0 HB2 B:LEU286 3.7 47.7 1.0 HG B:LEU286 3.7 50.4 1.0 N B:LEU286 3.7 34.4 1.0 HD12 A:LEU286 3.8 57.8 1.0 N A:LEU286 3.9 33.8 1.0 HG B:SER284 3.9 54.4 1.0 CA A:SER284 4.0 40.0 1.0 HG A:SER284 4.0 54.3 1.0 HB2 A:LEU286 4.0 46.6 1.0 CA B:ALA285 4.0 37.8 1.0 CA A:ALA285 4.1 35.5 1.0 CA B:SER284 4.1 40.8 1.0 C A:SER284 4.1 36.0 1.0 CB B:ALA285 4.1 40.1 1.0 C B:ALA285 4.1 36.3 1.0 C B:SER284 4.2 39.7 1.0 CB A:ALA285 4.2 38.2 1.0 CG A:LEU286 4.2 47.9 1.0 CG B:LEU286 4.2 41.9 1.0 CD1 B:LEU286 4.2 40.4 1.0 CB A:SER284 4.2 34.4 1.0 CB B:LEU286 4.3 39.7 1.0 CB B:SER284 4.3 34.9 1.0 C A:ALA285 4.3 38.2 1.0 CD1 A:LEU286 4.4 48.1 1.0 HB2 A:ALA285 4.5 45.9 1.0 CB A:LEU286 4.5 38.8 1.0 HB1 B:ALA285 4.5 48.3 1.0 HD11 B:LEU286 4.6 48.6 1.0 HB2 A:SER284 4.6 41.3 1.0 HD11 A:LEU286 4.6 57.8 1.0 HB2 B:SER284 4.6 41.9 1.0 CA B:LEU286 4.6 31.2 1.0 CA A:LEU286 4.8 36.5 1.0 HB3 B:ALA285 4.9 48.3 1.0 HA B:ALA285 4.9 45.4 1.0 OE2 A:GLU288 4.9 45.4 0.5 HB1 A:ALA285 5.0 45.9 1.0 HA A:ALA285 5.0 42.6 1.0 HD13 B:LEU286 5.0 48.6 1.0 O A:GLY283 5.0 41.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease After Incubation with Sulfo-Calpeptin


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 After Incubation with Sulfo-Calpeptin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:28.4 occ:1.00 H B:GLN107 2.5 35.0 1.0 HE21 B:GLN110 2.5 30.2 1.0 HA B:ILE106 3.0 30.8 1.0 O B:HOH698 3.1 35.7 1.0 HB2 B:GLN110 3.2 30.1 1.0 HG2 B:GLN110 3.3 27.7 1.0 N B:GLN107 3.3 29.1 1.0 NE2 B:GLN110 3.3 25.1 1.0 HB B:ILE106 3.3 26.2 1.0 HB2 B:GLN107 3.5 33.2 1.0 HG22 B:ILE106 3.5 30.1 1.0 HG2 B:GLN107 3.6 39.9 1.0 CA B:ILE106 3.7 25.6 1.0 HE22 B:GLN110 3.8 30.2 1.0 CB B:ILE106 3.9 21.8 1.0 CG B:GLN110 3.9 23.0 1.0 CB B:GLN110 3.9 25.0 1.0 C B:ILE106 4.0 33.7 1.0 CD B:GLN110 4.1 29.9 1.0 CB B:GLN107 4.1 27.6 1.0 CG2 B:ILE106 4.2 25.0 1.0 HB3 B:GLN110 4.2 30.1 1.0 CA B:GLN107 4.2 26.2 1.0 CG B:GLN107 4.3 33.2 1.0 O B:HOH612 4.3 49.8 1.0 O B:GLN107 4.5 25.6 1.0 HG3 B:GLN107 4.6 39.9 1.0 HG21 B:ILE106 4.6 30.1 1.0 HG3 B:GLN110 4.8 27.7 1.0 O B:ARG105 4.8 29.3 1.0 C B:GLN107 4.9 28.7 1.0 HG23 B:ILE106 4.9 30.1 1.0 N B:ILE106 5.0 24.8 1.0

P.Y.A.Reinke, S.Falke, J.Lieske, W.Ewert, J.Loboda, A.Rahmani Mashhour, M.Hauser, K.Karnicar, A.Usenik, N.Lindic, M.Lach, H.Boehler, T.Beck, R.Cox, H.N.Chapman, W.Hinrichs, D.Turk, S.Guenther, A.Meents. Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections To Be Published.