Chlorine in PDB 7rzc: Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor

Enzymatic activity of Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor

All present enzymatic activity of Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor:
3.4.19.12;

Protein crystallography data

The structure of Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor, PDB code: 7rzc was solved by J.Osipiuk, C.Tesar, M.Endres, J.Wang, A.Joachimiak, Center For Structuralgenomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.31 / 2.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 98.515, 113.438, 127.032, 90, 90, 90
R / Rfree (%) 17.8 / 21.2

Other elements in 7rzc:

The structure of Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor (pdb code 7rzc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor, PDB code: 7rzc:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7rzc

Go back to Chlorine Binding Sites List in 7rzc
Chlorine binding site 1 out of 4 in the Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:81.0
occ:1.00
 N A:PHE127 3.0 39.9 1.0
O A:HOH689 3.2 48.7 1.0
CA A:LYS126 3.8 51.8 1.0
CB A:PHE127 3.8 38.0 1.0
CG A:GLN133 3.8 48.9 1.0
C A:LYS126 3.8 47.1 1.0
CA A:PHE127 3.9 40.0 1.0
CD2 A:PHE127 3.9 39.9 1.0
CA A:GLN133 4.0 40.1 1.0
O A:PHE127 4.1 39.8 1.0
O A:LEU125 4.1 49.0 1.0
CD A:LYS126 4.1 73.3 1.0
CG A:PHE127 4.3 38.6 1.0
CB A:GLN133 4.3 44.1 1.0
C A:PHE127 4.5 39.6 1.0
CB A:LYS126 4.7 61.2 1.0
CE2 A:TYR137 4.7 44.7 0.4
N A:LYS126 4.8 49.4 1.0
CG A:LYS126 4.8 69.9 1.0
N A:GLN133 4.8 36.1 1.0
C A:LEU125 4.8 51.7 1.0
CD2 A:TYR136 4.9 40.3 1.0
O A:GLN133 5.0 38.6 1.0
CE2 A:PHE127 5.0 38.0 1.0
OH A:TYR137 5.0 49.3 0.4

Chlorine binding site 2 out of 4 in 7rzc

Go back to Chlorine Binding Sites List in 7rzc
Chlorine binding site 2 out of 4 in the Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:54.8
occ:0.80
 O B:ASN15 2.8 41.0 1.0
N B:VAL11 2.8 37.6 1.0
OE1 B:GLU67 2.8 46.2 1.0
OG1 B:THR10 3.0 35.5 1.0
OD1 B:ASP12 3.0 36.4 1.0
CG2 B:VAL11 3.4 41.1 1.0
CA B:THR10 3.5 37.8 1.0
NE2 B:HIS17 3.5 41.6 1.0
CG B:ASP12 3.5 39.8 1.0
C B:THR10 3.6 38.0 1.0
N B:ASP12 3.7 38.3 1.0
CD B:GLU67 3.8 47.7 1.0
C B:ASN15 3.8 39.6 1.0
CA B:VAL11 3.9 39.3 1.0
CD2 B:HIS17 3.9 41.6 1.0
CB B:THR10 3.9 36.4 1.0
OD2 B:ASP12 3.9 39.6 1.0
CB B:ASN15 3.9 40.5 1.0
CB B:VAL11 4.1 39.4 1.0
C B:VAL11 4.2 39.5 1.0
CD2 B:LEU64 4.3 51.1 1.0
CA B:ASN15 4.3 39.1 1.0
CB B:GLU67 4.3 43.1 1.0
N B:ASN15 4.5 38.6 1.0
CB B:ASP12 4.5 37.6 1.0
CG B:GLU67 4.5 46.1 1.0
OE2 B:GLU67 4.6 56.2 1.0
CG1 B:VAL11 4.6 40.9 1.0
CA B:ASP12 4.7 37.8 1.0
N B:THR10 4.7 38.6 1.0
CE1 B:HIS17 4.8 43.4 1.0
O B:THR10 4.8 38.2 1.0
O B:THR9 4.9 38.7 1.0
ND2 B:ASN15 5.0 40.4 1.0
N B:ASN13 5.0 39.3 1.0

Chlorine binding site 3 out of 4 in 7rzc

Go back to Chlorine Binding Sites List in 7rzc
Chlorine binding site 3 out of 4 in the Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl509

b:80.5
occ:1.00
 N B:PHE127 3.2 39.4 1.0
O2 B:EDO508 3.4 55.2 0.8
CA B:GLN133 3.6 40.9 1.0
CG B:GLN133 3.6 49.2 1.0
CB B:PHE127 3.7 34.8 1.0
CD2 B:PHE127 3.8 35.0 1.0
O B:HOH629 3.8 67.3 1.0
CB B:GLN133 3.9 44.2 1.0
CA B:LYS126 3.9 45.0 0.4
CA B:LYS126 4.0 47.2 0.6
CD B:LYS126 4.0 48.3 0.4
CA B:PHE127 4.0 36.9 1.0
C B:LYS126 4.1 41.9 1.0
CG B:PHE127 4.2 34.6 1.0
O B:PHE127 4.3 39.0 1.0
CD B:LYS126 4.4 56.4 0.6
N B:GLN133 4.5 37.5 1.0
O B:GLN133 4.5 39.6 1.0
CE1 B:TYR137 4.5 64.8 0.6
C2 B:EDO508 4.6 52.6 0.8
C B:GLN133 4.6 39.0 1.0
O B:LEU125 4.6 45.1 1.0
CB B:LYS126 4.6 47.0 0.4
CB B:TYR136 4.7 45.7 1.0
C B:PHE127 4.7 37.5 1.0
CB B:LYS126 4.7 51.9 0.6
OH B:TYR137 4.7 71.0 0.6
CZ B:TYR137 4.8 66.9 0.6
NZ B:LYS126 4.8 49.0 0.4
CE2 B:PHE127 4.9 34.9 1.0
CD B:GLN133 4.9 53.1 1.0
CG B:LYS126 4.9 48.0 0.4
O B:LEU132 4.9 34.7 1.0
CD2 B:TYR136 5.0 52.2 1.0
CG B:TYR136 5.0 49.9 1.0

Chlorine binding site 4 out of 4 in 7rzc

Go back to Chlorine Binding Sites List in 7rzc
Chlorine binding site 4 out of 4 in the Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl503

b:95.2
occ:1.00
 O C:ASN15 2.7 62.7 1.0
N C:VAL11 2.8 51.8 1.0
OE1 C:GLU67 2.9 62.0 1.0
OG1 C:THR10 3.0 53.8 1.0
OD1 C:ASP12 3.2 56.5 1.0
CA C:THR10 3.3 52.9 1.0
CG2 C:VAL11 3.5 52.9 1.0
C C:THR10 3.5 50.7 1.0
NE2 C:HIS17 3.7 66.2 1.0
N C:ASP12 3.7 55.5 1.0
CB C:THR10 3.7 53.5 1.0
CG C:ASP12 3.8 58.9 1.0
CD2 C:HIS17 3.8 66.8 1.0
C C:ASN15 3.8 65.7 1.0
CA C:VAL11 3.9 53.3 1.0
CD2 C:LEU64 3.9 64.1 1.0
CD C:GLU67 3.9 63.9 1.0
CB C:ASN15 3.9 67.7 1.0
CB C:VAL11 4.2 53.0 1.0
OD2 C:ASP12 4.2 59.7 1.0
CA C:ASN15 4.3 67.6 1.0
C C:VAL11 4.3 53.5 1.0
CB C:GLU67 4.4 58.1 1.0
N C:THR10 4.6 52.8 1.0
CB C:ASP12 4.6 57.5 1.0
N C:ASN15 4.6 66.0 1.0
CG C:GLU67 4.6 60.3 1.0
CA C:ASP12 4.7 56.6 1.0
O C:THR9 4.7 58.1 1.0
O C:THR10 4.7 47.4 1.0
CG1 C:VAL11 4.7 55.4 1.0
OE2 C:GLU67 4.8 67.9 1.0
N C:LEU16 5.0 67.3 1.0
N C:ASN13 5.0 61.0 1.0

Reference:

J.Osipiuk, C.Tesar, M.Endres, J.Wang, A.Joachimiak. Papain-Like Protease of Sars Cov-2 in Complex with JUN9-84-3 Inhibitor To Be Published.
Page generated: Tue Jul 30 03:57:03 2024

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