Chlorine in PDB 7z2k: Crystal Structure of Sars-Cov-2 Main Protease in Orthorhombic Space Group P212121

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Orthorhombic Space Group P212121:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Orthorhombic Space Group P212121, PDB code: 7z2k 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)	49.48 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.764, 101.002, 103.916, 90, 90, 90
R / Rfree (%)	18.8 / 21

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Orthorhombic Space Group P212121 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease in Orthorhombic Space Group P212121 (pdb code 7z2k). 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 in Orthorhombic Space Group P212121, PDB code: 7z2k:
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 in Orthorhombic Space Group P212121


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 in Orthorhombic Space Group P212121 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:33.1 occ:1.00 H B:ALA285 2.4 22.8 1.0 H A:ALA285 2.4 24.7 1.0 OG A:SER284 3.0 35.2 1.0 HG A:LEU286 3.1 49.6 1.0 O B:HOH613 3.1 37.7 1.0 HB2 B:ALA285 3.2 32.0 1.0 O A:HOH653 3.2 39.2 1.0 N A:ALA285 3.2 20.6 1.0 N B:ALA285 3.2 19.0 1.0 HA A:SER284 3.2 23.9 1.0 H A:LEU286 3.3 27.1 1.0 HD23 B:LEU286 3.3 34.0 0.6 HB3 A:ALA285 3.4 32.8 1.0 OG B:SER284 3.4 27.1 1.0 HD13 B:LEU286 3.5 36.5 0.6 HG B:LEU286 3.5 37.6 0.4 HA B:SER284 3.5 30.6 1.0 H B:LEU286 3.5 25.0 0.4 HG A:SER284 3.6 42.2 1.0 H B:LEU286 3.6 24.9 0.6 HB2 B:LEU286 3.7 29.6 0.4 HG B:SER284 3.8 32.4 1.0 N A:LEU286 3.8 22.6 1.0 CA A:SER284 3.9 19.9 1.0 N B:LEU286 3.9 20.9 0.4 HD12 B:LEU286 3.9 31.5 0.4 CA B:ALA285 3.9 22.9 1.0 CG A:LEU286 3.9 41.4 1.0 CB B:ALA285 3.9 26.7 1.0 N B:LEU286 3.9 20.8 0.6 HD12 A:LEU286 3.9 43.6 1.0 HB2 A:LEU286 4.0 37.7 1.0 CA A:ALA285 4.0 22.7 1.0 CB A:SER284 4.0 26.8 1.0 HD22 B:LEU286 4.0 34.0 0.6 C A:SER284 4.0 16.9 1.0 CD2 B:LEU286 4.1 28.4 0.6 CB A:ALA285 4.1 27.3 1.0 HB3 B:LEU286 4.1 28.9 0.6 CA B:SER284 4.1 25.5 1.0 C B:SER284 4.1 20.3 1.0 C B:ALA285 4.1 22.7 1.0 CG B:LEU286 4.2 31.4 0.4 C A:ALA285 4.2 35.0 1.0 CB B:SER284 4.3 23.6 1.0 CB B:LEU286 4.3 24.6 0.4 CD1 A:LEU286 4.3 36.3 1.0 HD11 A:LEU286 4.3 43.6 1.0 CD1 B:LEU286 4.3 30.5 0.6 CB A:LEU286 4.4 31.5 1.0 HB2 A:SER284 4.4 32.1 1.0 HB1 B:ALA285 4.4 32.0 1.0 HB2 A:ALA285 4.5 32.8 1.0 CD1 B:LEU286 4.5 26.3 0.4 OE2 A:GLU288 4.6 24.6 0.7 CG B:LEU286 4.6 33.0 0.6 HB3 B:ALA285 4.6 32.0 1.0 HB2 B:SER284 4.6 28.4 1.0 CB B:LEU286 4.7 24.1 0.6 CA B:LEU286 4.7 23.6 0.4 CA A:LEU286 4.7 25.9 1.0 HB3 A:SER284 4.8 32.1 1.0 HD11 B:LEU286 4.8 31.5 0.4 HA B:ALA285 4.8 27.4 1.0 HB1 A:ALA285 4.8 32.8 1.0 HD12 B:LEU286 4.9 36.5 0.6 HD21 B:LEU286 4.9 34.0 0.6 OE2 B:GLU288 4.9 34.2 1.0 HA A:ALA285 4.9 27.2 1.0 CA B:LEU286 4.9 23.6 0.6 HD11 B:LEU286 4.9 36.5 0.6

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease in Orthorhombic Space Group P212121


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 in Orthorhombic Space Group P212121 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:22.9 occ:1.00 H B:GLN107 2.5 21.7 1.0 HE21 B:GLN110 2.6 26.6 1.0 HA B:ILE106 3.0 23.6 1.0 O B:HOH772 3.2 32.5 1.0 HB2 B:GLN110 3.2 18.6 1.0 HB B:ILE106 3.2 21.2 1.0 HG2 B:GLN110 3.2 20.7 1.0 N B:GLN107 3.3 18.1 1.0 NE2 B:GLN110 3.4 22.1 1.0 HB2 B:GLN107 3.5 31.7 1.0 HG22 B:ILE106 3.6 23.5 1.0 HG2 B:GLN107 3.6 32.5 1.0 CA B:ILE106 3.6 19.7 1.0 CB B:ILE106 3.8 17.7 1.0 CG B:GLN110 3.9 17.3 1.0 CB B:GLN110 3.9 15.5 1.0 HE22 B:GLN110 3.9 26.6 1.0 C B:ILE106 4.0 21.3 1.0 CB B:GLN107 4.1 26.5 1.0 CD B:GLN110 4.1 25.3 1.0 CG2 B:ILE106 4.2 19.6 1.0 HB3 B:GLN110 4.2 18.6 1.0 CA B:GLN107 4.3 18.5 1.0 CG B:GLN107 4.3 27.1 1.0 O B:GLN107 4.6 19.8 1.0 HG3 B:GLN107 4.7 32.5 1.0 HG21 B:ILE106 4.7 23.5 1.0 HG3 B:GLN110 4.7 20.7 1.0 O B:HOH550 4.8 41.9 1.0 O B:ARG105 4.8 25.2 1.0 HG23 B:ILE106 4.9 23.5 1.0 C B:GLN107 4.9 16.1 1.0 N B:ILE106 4.9 19.8 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.