Chlorine in PDB 7q5e: Crystal Structure of F2F-2020209-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.

All present enzymatic activity of Crystal Structure of F2F-2020209-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.:
3.4.22.69;

The structure of Crystal Structure of F2F-2020209-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2., PDB code: 7q5e 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)	46.04 / 1.67
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.978, 101.017, 103.437, 90, 90, 90
R / Rfree (%)	17.1 / 19.4

The structure of Crystal Structure of F2F-2020209-00X 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 F2F-2020209-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. (pdb code 7q5e). 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 F2F-2020209-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2., PDB code: 7q5e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of F2F-2020209-00X 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 F2F-2020209-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:23.7 occ:1.00 HE21 A:GLN110 2.4 29.4 1.0 H A:GLN107 2.5 25.9 1.0 HA A:ILE106 3.1 27.7 1.0 HB2 A:GLN110 3.2 23.5 1.0 NE2 A:GLN110 3.3 24.4 1.0 N A:GLN107 3.3 21.5 1.0 HB2 A:GLN107 3.4 31.2 1.0 HG2 A:GLN110 3.4 26.5 1.0 HB A:ILE106 3.4 21.7 1.0 HG2 A:GLN107 3.5 38.2 1.0 HG22 A:ILE106 3.6 26.8 1.0 CA A:ILE106 3.8 23.1 1.0 HE22 A:GLN110 3.8 29.4 1.0 CB A:GLN110 3.9 19.6 1.0 CG A:GLN110 3.9 22.1 1.0 CB A:ILE106 3.9 18.1 1.0 CB A:GLN107 4.0 26.0 1.0 C A:ILE106 4.0 23.1 1.0 CD A:GLN110 4.1 23.1 1.0 CG A:GLN107 4.1 31.8 1.0 HB3 A:GLN110 4.1 23.5 1.0 CG2 A:ILE106 4.2 22.3 1.0 CA A:GLN107 4.2 22.8 1.0 HG3 A:GLN107 4.4 38.2 1.0 O A:GLN107 4.7 21.7 1.0 HG21 A:ILE106 4.7 26.8 1.0 HG3 A:GLN110 4.8 26.5 1.0 HB3 A:GLN107 4.9 31.2 1.0 C A:GLN107 4.9 21.0 1.0 O A:ARG105 4.9 24.0 1.0 HG23 A:ILE106 5.0 26.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of F2F-2020209-00X 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 F2F-2020209-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:49.8 occ:1.00 O A:GLN273 3.9 25.2 1.0 O A:HOH805 4.2 43.5 1.0 O A:LEU272 4.5 23.8 1.0 C A:GLN273 4.7 27.2 1.0 O A:HOH577 4.9 27.6 1.0 HA A:GLN273 5.0 30.2 1.0

S.Pelliccia, C.Cerchia, F.Esposito, R.Cannalire, A.Corona, E.Costanzi, M.Kuzikov, P.Gribbon, A.Zaliani, M.Brindisi, P.Storici, E.Tramontano, V.Summa. Easy Access to Alpha-Ketoamides As Sars-Cov-2 and Mers M Pro Inhibitors Via the Padam Oxidation Route. Eur.J.Med.Chem. V. 244 14853 2022.
ISSN: ISSN 0223-5234
PubMed: 36332546
DOI: 10.1016/J.EJMECH.2022.114853