Chlorine in PDB 8uuv: Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12197

All present enzymatic activity of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12197:
3.4.19.12;

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12197, PDB code: 8uuv was solved by A.Ansari, B.Tan, E.Arnold, F.X.Ruiz, J.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.05 / 3.01
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	114.212, 114.212, 218.533, 90, 90, 90
R / Rfree (%)	20.2 / 22.4

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12197 also contains other interesting chemical elements:

Zinc

(Zn)

6 atoms

The binding sites of Chlorine atom in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12197 (pdb code 8uuv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12197, PDB code: 8uuv:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12197


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12197 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:99.2 occ:1.00 NZ A:LYS274 3.4 72.8 1.0 OE1 A:GLU263 3.5 81.3 1.0 CD A:GLU263 4.1 83.3 1.0 OE2 A:GLU263 4.2 85.5 1.0 OH A:TYR296 4.3 81.3 1.0 CE A:LYS274 4.5 62.4 1.0 CG2 A:THR265 4.7 55.5 1.0 CD A:LYS274 4.8 66.2 1.0

Chlorine binding site 2 out of 3 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12197


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12197 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:66.8 occ:1.00 ZN A:ZN403 2.3 55.8 1.0 CL A:CL410 3.7 66.2 1.0 ND1 A:HIS73 3.9 42.8 1.0 O A:HIS73 4.0 56.4 1.0 CB A:HIS73 4.0 47.3 1.0 O A:HOH554 4.4 56.7 1.0 CG A:HIS73 4.4 46.9 1.0 CZ A:PHE69 4.4 55.2 1.0 CE1 A:PHE69 4.7 50.5 1.0 O A:HOH541 4.8 51.5 1.0 C A:HIS73 4.8 56.5 1.0 CA A:HIS73 4.8 51.2 1.0

Chlorine binding site 3 out of 3 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12197


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12197 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:66.2 occ:1.00 ZN A:ZN403 2.3 55.8 1.0 CD A:PRO129 3.7 50.2 1.0 CL A:CL409 3.7 66.8 1.0 CA A:HIS175 3.7 61.1 1.0 CG A:PRO129 3.8 51.0 1.0 CB A:ASN128 3.8 48.9 1.0 CD2 A:HIS175 3.8 74.1 1.0 CB A:HIS175 3.8 60.8 1.0 ND2 A:ASN128 4.1 70.0 1.0 CG A:HIS175 4.1 66.6 1.0 ND1 A:HIS73 4.2 42.8 1.0 O A:HIS175 4.2 58.2 1.0 CB A:HIS73 4.2 47.3 1.0 C A:HIS175 4.3 62.0 1.0 O A:HOH554 4.3 56.7 1.0 O A:HOH541 4.5 51.5 1.0 CG A:ASN128 4.5 69.2 1.0 N A:PRO129 4.5 60.6 1.0 O A:GLN174 4.5 71.5 1.0 CG A:HIS73 4.6 46.9 1.0 CA A:ASN128 4.9 47.9 1.0 N A:HIS175 4.9 46.8 1.0 C A:ASN128 5.0 60.4 1.0

B.Tan, X.Zhang, A.Ansari, P.Jadhav, H.Tan, K.Li, A.Chopra, A.Ford, X.Chi, F.X.Ruiz, E.Arnold, X.Deng, J.Wang. Design of A Sars-Cov-2 Papain-Like Protease Inhibitor with Antiviral Efficacy in A Mouse Model Science V. 383 1434 2024.
ISSN: ESSN 1095-9203
DOI: 10.1126/SCIENCE.ADM9724