Chlorine in PDB 8uuh: Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12199

All present enzymatic activity of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12199:
3.4.19.12;

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12199, PDB code: 8uuh was solved by A.Ansari, B.Tan, F.X.Ruiz, E.Arnold, J.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.67 / 2.80
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	114.713, 114.713, 218.719, 90, 90, 90
R / Rfree (%)	22.7 / 26.2

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12199 also contains other interesting chemical elements:

Zinc

(Zn)

5 atoms

The binding sites of Chlorine atom in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12199 (pdb code 8uuh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12199, PDB code: 8uuh:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12199


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 JUN12199 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:80.9 occ:1.00 N A:LYS306 3.2 48.4 1.0 OG1 A:THR259 3.7 50.4 1.0 CB A:LYS306 3.8 41.4 1.0 CA A:TYR305 4.0 43.4 1.0 CA A:LYS306 4.0 51.3 1.0 C A:TYR305 4.1 43.2 1.0 CA A:PHE258 4.1 44.6 1.0 CG A:LYS306 4.1 63.2 1.0 C A:PHE258 4.2 45.3 1.0 O A:THR257 4.2 62.0 1.0 CB A:TYR305 4.2 40.0 1.0 N A:THR259 4.3 43.6 1.0 O A:LYS306 4.3 47.9 1.0 CD2 A:TYR305 4.4 52.7 1.0 N A:PHE258 4.4 49.2 1.0 C A:THR257 4.5 58.2 1.0 O A:PHE258 4.6 52.4 1.0 C A:LYS306 4.7 47.7 1.0 CG A:TYR305 4.8 52.7 1.0 O A:HOH557 4.9 64.0 1.0 CB A:THR259 5.0 39.3 1.0

Chlorine binding site 2 out of 4 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12199


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 JUN12199 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:100.1 occ:1.00 CE1 A:TYR268 4.4 66.0 1.0 CD1 A:TYR268 4.5 64.8 1.0 C13 A:XYI401 4.6 68.8 1.0 C14 A:XYI401 4.6 54.6 1.0 CZ A:TYR268 4.6 64.6 1.0 C21 A:XYI401 4.7 58.1 1.0 CG A:TYR268 4.8 54.7 1.0 CE2 A:TYR268 4.9 53.4 1.0 CD2 A:TYR268 5.0 53.4 1.0

Chlorine binding site 3 out of 4 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12199


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 JUN12199 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl411 b:55.3 occ:1.00 ZN A:ZN405 2.2 47.0 1.0 CL A:CL412 3.8 59.6 1.0 CB A:HIS73 3.9 40.3 1.0 ND1 A:HIS73 3.9 38.0 1.0 O A:HIS73 4.1 53.6 1.0 CG A:HIS73 4.3 45.3 1.0 O A:HOH564 4.4 78.7 1.0 CZ A:PHE69 4.4 44.3 1.0 CA A:HIS73 4.7 45.9 1.0 CE1 A:PHE69 4.7 43.2 1.0 O A:HOH548 4.7 80.5 1.0 C A:HIS73 4.8 47.2 1.0 CE1 A:HIS73 5.0 54.3 1.0

Chlorine binding site 4 out of 4 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12199


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12199 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl412 b:59.6 occ:1.00 ZN A:ZN405 2.3 47.0 1.0 CD A:PRO129 3.6 48.3 1.0 CG A:PRO129 3.6 44.8 1.0 CL A:CL411 3.8 55.3 1.0 CA A:HIS175 3.8 45.9 1.0 CD2 A:HIS175 3.9 51.0 1.0 CB A:ASN128 3.9 42.2 1.0 ND1 A:HIS73 4.0 38.0 1.0 CB A:HIS175 4.0 49.9 1.0 O A:HOH564 4.1 78.7 1.0 CB A:HIS73 4.2 40.3 1.0 CG A:HIS175 4.2 50.8 1.0 O A:HIS175 4.3 54.6 1.0 C A:HIS175 4.3 55.2 1.0 N A:PRO129 4.4 49.1 1.0 ND2 A:ASN128 4.5 59.2 1.0 CG A:HIS73 4.5 45.3 1.0 O A:GLN174 4.5 58.9 1.0 O A:HOH548 4.7 80.5 1.0 CG A:ASN128 4.8 59.3 1.0 C A:ASN128 4.9 48.1 1.0 CA A:ASN128 4.9 47.9 1.0 CB A:PRO129 4.9 41.2 1.0 NE2 A:HIS175 5.0 66.7 1.0 N A:HIS175 5.0 39.6 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