Atomistry » Chlorine » PDB 8upc-8v4o » 8uvm
Atomistry »
  Chlorine »
    PDB 8upc-8v4o »
      8uvm »

Chlorine in PDB 8uvm: Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Covalent Inhibitor JUN11313

Enzymatic activity of Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Covalent Inhibitor JUN11313

All present enzymatic activity of Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Covalent Inhibitor JUN11313:
3.4.19.12;

Protein crystallography data

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Covalent Inhibitor JUN11313, PDB code: 8uvm was solved by A.Ansari, B.Tan, A.Chopra, 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) 41.90 / 2.85
Space group P 3 2 1
Cell size a, b, c (Å), α, β, γ (°) 190.997, 190.997, 112.926, 90, 90, 120
R / Rfree (%) 17.8 / 20.4

Other elements in 8uvm:

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Covalent Inhibitor JUN11313 also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Covalent Inhibitor JUN11313 (pdb code 8uvm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Covalent Inhibitor JUN11313, PDB code: 8uvm:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 8uvm

Go back to Chlorine Binding Sites List in 8uvm
Chlorine binding site 1 out of 5 in the Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Covalent Inhibitor JUN11313


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) Complex with Covalent Inhibitor JUN11313 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:61.3
occ:1.00
 N A:PHE127 3.3 46.1 1.0
CB A:PHE127 3.9 48.3 1.0
CD A:LYS126 3.9 70.5 1.0
CD2 A:PHE127 3.9 45.2 1.0
CA A:GLN133 3.9 35.3 1.0
CG A:GLN133 3.9 40.8 1.0
CA A:LYS126 4.1 57.9 1.0
CA A:PHE127 4.1 47.8 1.0
C A:LYS126 4.1 50.6 1.0
CB A:GLN133 4.2 38.5 1.0
O A:PHE127 4.3 46.9 1.0
NZ A:LYS126 4.3 74.5 1.0
CG A:PHE127 4.4 50.5 1.0
CE A:LYS126 4.4 75.5 1.0
O A:LEU125 4.4 62.2 1.0
CD2 A:TYR136 4.6 59.0 1.0
C A:PHE127 4.6 43.7 1.0
O A:GLN133 4.7 46.4 1.0
N A:GLN133 4.8 40.9 1.0
C A:GLN133 4.9 41.0 1.0
CB A:LYS126 4.9 50.6 1.0
CG A:LYS126 4.9 60.3 1.0
CD A:GLN133 4.9 41.9 1.0
CB A:TYR136 4.9 35.2 1.0
O A:LEU132 5.0 43.8 1.0
CE2 A:PHE127 5.0 53.4 1.0

Chlorine binding site 2 out of 5 in 8uvm

Go back to Chlorine Binding Sites List in 8uvm
Chlorine binding site 2 out of 5 in the Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Covalent Inhibitor JUN11313


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) Complex with Covalent Inhibitor JUN11313 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:59.3
occ:1.00
 N B:PHE127 3.1 43.8 1.0
CG B:GLN133 3.8 44.3 1.0
CB B:PHE127 3.8 44.2 1.0
CD2 B:PHE127 3.9 50.4 1.0
CA B:GLN133 3.9 51.3 1.0
CA B:LYS126 3.9 48.2 1.0
CA B:PHE127 4.0 48.6 1.0
C B:LYS126 4.0 46.9 1.0
CD B:LYS126 4.0 76.0 1.0
CB B:GLN133 4.1 37.6 1.0
O B:PHE127 4.2 53.2 1.0
CG B:PHE127 4.3 42.6 1.0
O B:LEU125 4.4 68.6 1.0
C B:PHE127 4.6 50.6 1.0
CD2 B:TYR136 4.6 74.7 1.0
N B:GLN133 4.7 48.2 1.0
CD B:GLN133 4.8 55.4 1.0
O B:GLN133 4.8 66.1 1.0
O B:LEU132 4.8 49.2 1.0
CB B:LYS126 4.8 50.2 1.0
CG B:LYS126 4.9 68.0 1.0
NZ B:LYS126 4.9 71.6 1.0
C B:GLN133 4.9 60.2 1.0
CE B:LYS126 4.9 68.2 1.0
N B:LYS126 4.9 56.9 1.0
CE2 B:PHE127 4.9 58.7 1.0

Chlorine binding site 3 out of 5 in 8uvm

Go back to Chlorine Binding Sites List in 8uvm
Chlorine binding site 3 out of 5 in the Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Covalent Inhibitor JUN11313


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) Complex with Covalent Inhibitor JUN11313 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl403

b:79.2
occ:1.00
 CD2 C:PHE127 3.3 54.7 1.0
N C:PHE127 3.4 64.6 1.0
CD2 C:TYR136 3.6 67.8 1.0
CA C:LYS126 3.8 63.4 1.0
C C:LYS126 4.1 73.4 1.0
O C:LEU125 4.1 69.9 1.0
CG C:PHE127 4.1 59.8 1.0
CA C:GLN133 4.1 46.4 1.0
CB C:PHE127 4.1 57.9 1.0
CE2 C:PHE127 4.1 55.7 1.0
CG C:GLN133 4.2 52.9 1.0
CA C:PHE127 4.3 53.6 1.0
CB C:LYS126 4.4 60.3 1.0
CE2 C:TYR136 4.4 77.3 1.0
CB C:TYR136 4.5 62.5 1.0
CB C:GLN133 4.5 40.5 1.0
CG C:TYR136 4.5 65.7 1.0
O C:LEU132 4.7 53.2 1.0
O C:GLN133 4.8 65.0 1.0
N C:LYS126 4.8 67.5 1.0
N C:GLN133 4.8 50.5 1.0
C C:LEU125 4.9 73.0 1.0
O C:PHE127 4.9 61.9 1.0
C C:GLN133 5.0 60.0 1.0

Chlorine binding site 4 out of 5 in 8uvm

Go back to Chlorine Binding Sites List in 8uvm
Chlorine binding site 4 out of 5 in the Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Covalent Inhibitor JUN11313


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) Complex with Covalent Inhibitor JUN11313 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl403

b:90.5
occ:1.00
 N D:SER294 3.1 85.5 1.0
CB D:SER294 3.6 84.7 1.0
OG D:SER294 3.6 88.8 1.0
CA D:SER293 3.9 77.2 1.0
CA D:SER294 3.9 85.9 1.0
C D:SER293 4.0 77.2 1.0
CB D:SER293 4.3 74.7 1.0
N D:GLU295 4.7 74.9 1.0
C D:SER294 4.8 76.3 1.0

Chlorine binding site 5 out of 5 in 8uvm

Go back to Chlorine Binding Sites List in 8uvm
Chlorine binding site 5 out of 5 in the Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Covalent Inhibitor JUN11313


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Covalent Inhibitor JUN11313 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl404

b:54.5
occ:1.00
 N D:PHE127 3.1 46.6 1.0
CG D:LYS126 3.7 52.9 1.0
CA D:LYS126 3.7 40.6 1.0
CD2 D:TYR136 3.8 49.4 1.0
C D:LYS126 3.9 49.3 1.0
CG D:GLN133 4.0 38.8 1.0
CA D:GLN133 4.0 34.0 1.0
CB D:PHE127 4.0 46.7 1.0
CA D:PHE127 4.1 51.4 1.0
CD2 D:PHE127 4.1 40.9 1.0
CB D:GLN133 4.2 31.6 1.0
CB D:LYS126 4.3 38.6 1.0
O D:PHE127 4.3 48.8 1.0
CG D:PHE127 4.5 52.4 1.0
CE2 D:TYR136 4.5 39.7 1.0
O D:GLN133 4.6 40.0 1.0
O D:LEU125 4.6 42.9 1.0
CB D:TYR136 4.7 38.3 1.0
C D:PHE127 4.7 51.4 1.0
CG D:TYR136 4.7 47.3 1.0
C D:GLN133 4.8 35.0 1.0
N D:LYS126 4.9 45.9 1.0
CD D:LYS126 4.9 60.5 1.0
O D:LEU132 4.9 50.6 1.0
CD D:GLN133 4.9 32.7 1.0
CE D:LYS126 5.0 68.0 1.0
N D:GLN133 5.0 45.8 1.0

Reference:

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
Page generated: Tue Jul 30 13:26:34 2024

Last articles

Mg in 4Y52
Mg in 4Y30
Mg in 4Y2V
Mg in 4Y2X
Mg in 4Y2Y
Mg in 4Y2U
Mg in 4Y2T
Mg in 4Y2Q
Mg in 4Y2R
Mg in 4Y2S
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy