Chlorine in PDB 8okn: Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.

All present enzymatic activity of Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.:
3.4.22.69;

The structure of Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2., PDB code: 8okn 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)	41.36 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.848, 99.853, 104.367, 90, 90, 90
R / Rfree (%)	15.9 / 17.4

The structure of Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. also contains other interesting chemical elements:

Sodium

(Na)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. (pdb code 8okn). 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-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2., PDB code: 8okn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of F2F-2020198-00X 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-2020198-00X 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:12.9 occ:1.00 H A:GLN107 2.5 14.4 1.0 HE21 A:GLN110 2.5 14.9 1.0 HA A:ILE106 3.1 13.6 1.0 O A:HOH809 3.1 27.3 1.0 HB2 A:GLN110 3.2 12.5 1.0 HG2 A:GLN110 3.2 12.8 1.0 N A:GLN107 3.3 12.0 1.0 NE2 A:GLN110 3.3 12.4 1.0 HB A:ILE106 3.3 12.7 1.0 HB2 A:GLN107 3.4 16.6 1.0 HG2 A:GLN107 3.4 23.1 1.0 HG22 A:ILE106 3.5 14.2 1.0 CA A:ILE106 3.7 11.3 1.0 CG A:GLN110 3.8 10.7 1.0 HE22 A:GLN110 3.8 14.9 1.0 CB A:GLN110 3.9 10.4 1.0 CB A:ILE106 3.9 10.6 1.0 CB A:GLN107 4.0 13.8 1.0 C A:ILE106 4.0 13.5 1.0 CD A:GLN110 4.0 11.8 1.0 HB3 A:GLN110 4.1 12.5 1.0 CG A:GLN107 4.1 19.2 1.0 CG2 A:ILE106 4.2 11.8 1.0 CA A:GLN107 4.2 12.6 1.0 HG3 A:GLN107 4.4 23.1 1.0 O A:HOH520 4.5 30.9 1.0 HG21 A:ILE106 4.6 14.2 1.0 O A:GLN107 4.6 12.6 1.0 HG3 A:GLN110 4.7 12.8 1.0 HB3 A:GLN107 4.9 16.6 1.0 O A:ARG105 4.9 17.7 1.0 C A:GLN107 4.9 11.6 1.0 HG23 A:ILE106 4.9 14.2 1.0 HA A:GLN107 5.0 15.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of F2F-2020198-00X 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-2020198-00X 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:25.6 occ:1.00 H B:ALA285 2.2 20.1 1.0 H A:ALA285 2.3 19.8 1.0 O A:HOH673 2.9 34.3 1.0 O B:HOH505 3.1 37.7 1.0 N B:ALA285 3.1 16.7 1.0 HA B:SER284 3.1 21.0 1.0 N A:ALA285 3.1 16.5 1.0 H B:LEU286 3.2 19.0 1.0 HB3 A:ALA285 3.3 24.3 1.0 HG A:LEU286 3.3 28.7 1.0 H A:LEU286 3.3 17.4 1.0 HA A:SER284 3.3 20.4 1.0 HG B:LEU286 3.4 28.4 1.0 OG B:SER284 3.4 21.7 1.0 HB3 B:ALA285 3.4 26.1 1.0 OG A:SER284 3.4 21.9 1.0 N A:LEU286 3.7 14.5 1.0 HD12 A:LEU286 3.8 29.9 1.0 HG B:SER284 3.8 26.0 1.0 N B:LEU286 3.8 15.8 1.0 HD12 B:LEU286 3.8 28.1 1.0 CA B:SER284 3.8 17.5 1.0 HB2 A:LEU286 3.8 23.8 1.0 CA A:ALA285 3.9 17.4 1.0 HG A:SER284 3.9 26.3 1.0 C B:SER284 3.9 16.8 1.0 CA B:ALA285 3.9 16.4 1.0 HB2 B:LEU286 4.0 22.6 1.0 CB A:ALA285 4.0 20.3 1.0 CA A:SER284 4.0 17.0 1.0 C A:SER284 4.0 15.4 1.0 C A:ALA285 4.0 16.6 1.0 CG A:LEU286 4.1 23.9 1.0 CB B:ALA285 4.1 21.7 1.0 CG B:LEU286 4.1 23.7 1.0 CB B:SER284 4.2 16.9 1.0 C B:ALA285 4.2 18.1 1.0 CB A:SER284 4.3 17.7 1.0 CB A:LEU286 4.3 19.8 1.0 CD1 A:LEU286 4.4 24.9 1.0 CD1 B:LEU286 4.4 23.5 1.0 HB2 A:ALA285 4.4 24.3 1.0 CB B:LEU286 4.4 18.8 1.0 HB2 B:ALA285 4.4 26.1 1.0 HB2 B:SER284 4.5 20.2 1.0 HD11 B:LEU286 4.6 28.1 1.0 CA A:LEU286 4.7 13.9 1.0 HB2 A:SER284 4.7 21.3 1.0 HD11 A:LEU286 4.7 29.9 1.0 HB1 A:ALA285 4.7 24.3 1.0 CA B:LEU286 4.8 15.0 1.0 HA A:ALA285 4.8 20.8 1.0 HA B:ALA285 4.8 19.7 1.0 OE2 B:GLU288 4.8 20.6 0.4 HB1 B:ALA285 4.9 26.1 1.0 HB3 B:SER284 5.0 20.2 1.0 O A:ALA285 5.0 19.6 1.0 O B:GLY283 5.0 26.0 1.0 OE2 A:GLU288 5.0 24.1 0.4

I.Stefanelli, A.Corona, C.Cerchia, E.Cassese, S.Improta, E.Costanzi, S.Pelliccia, S.Morasso, F.Esposito, A.Paulis, S.Scognamiglio, F.S.Di Leva, P.Storici, M.Brindisi, E.Tramontano, R.Cannalire, V.Summa. Broad-Spectrum Coronavirus 3C-Like Protease Peptidomimetic Inhibitors Effectively Block Sars-Cov-2 Replication in Cells: Design, Synthesis, Biological Evaluation, and X-Ray Structure Determination. Eur.J.Med.Chem. V. 253 15311 2023.
ISSN: ISSN 0223-5234
PubMed: 37043904
DOI: 10.1016/J.EJMECH.2023.115311