Chlorine in PDB 7sqe: Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor

Enzymatic activity of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor

All present enzymatic activity of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor:
3.4.19.12;

Protein crystallography data

The structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor, PDB code: 7sqe 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) 45.87 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 99.744, 112.827, 127.694, 90, 90, 90
R / Rfree (%) 17.4 / 20.5

Other elements in 7sqe:

The structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, 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, C111S Mutant, in Complex with JUN9-84-3 Inhibitor (pdb code 7sqe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor, PDB code: 7sqe:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7sqe

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Chlorine binding site 1 out of 6 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, 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, C111S Mutant, in Complex with JUN9-84-3 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:92.8
occ:1.00
 N A:PHE127 3.3 44.1 1.0
O A:HOH743 3.5 61.0 1.0
CG A:GLN133 3.7 49.0 1.0
CA A:GLN133 3.9 42.8 1.0
CA A:LYS126 3.9 53.6 0.4
CA A:LYS126 3.9 55.2 0.6
CD2 A:PHE127 4.0 45.1 1.0
CB A:PHE127 4.0 44.9 1.0
CB A:GLN133 4.0 45.1 1.0
C A:LYS126 4.1 51.0 1.0
CA A:PHE127 4.2 44.5 1.0
O A:PHE127 4.3 47.3 1.0
CD A:LYS126 4.3 58.2 0.4
O A:LEU125 4.3 55.5 1.0
CG A:PHE127 4.4 46.1 1.0
CE2 A:TYR137 4.5 69.6 1.0
CG A:LYS126 4.6 58.5 0.4
CD A:LYS126 4.6 64.3 0.6
CB A:LYS126 4.6 55.9 0.4
OH A:TYR137 4.7 80.2 1.0
C A:PHE127 4.7 45.5 1.0
N A:GLN133 4.7 39.7 1.0
CB A:LYS126 4.8 58.7 0.6
O A:GLN133 4.8 44.2 1.0
CD2 A:TYR136 4.8 48.3 1.0
CZ A:TYR137 4.9 77.0 1.0
C A:GLN133 4.9 43.2 1.0
CD A:GLN133 4.9 52.5 1.0
N A:LYS126 4.9 52.3 1.0
CG A:LYS126 4.9 62.0 0.6
CB A:TYR136 5.0 43.0 1.0
CE A:LYS126 5.0 64.5 0.6

Chlorine binding site 2 out of 6 in 7sqe

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Chlorine binding site 2 out of 6 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, 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, C111S Mutant, in Complex with JUN9-84-3 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:80.9
occ:1.00
 OG A:SER111 3.1 52.5 1.0
NE1 A:TRP106 3.1 68.1 1.0
ND1 A:HIS272 3.4 55.9 1.0
O A:HOH662 3.4 48.5 1.0
CB A:SER111 3.5 50.9 1.0
CA A:ASN109 3.8 55.3 1.0
C A:ASN109 3.9 53.2 1.0
N A:SER111 3.9 46.9 1.0
O A:GLY271 3.9 58.2 1.0
CD1 A:TRP106 3.9 65.8 1.0
O A:ASN109 4.0 50.1 1.0
CE2 A:TRP106 4.2 71.5 1.0
CE1 A:HIS272 4.2 55.6 1.0
OD1 A:ASN109 4.3 58.0 1.0
CA A:SER111 4.3 48.5 1.0
N A:ASN110 4.3 48.3 1.0
CG A:HIS272 4.4 53.4 1.0
CA A:HIS272 4.4 55.1 1.0
CB A:ASN109 4.5 55.6 1.0
CB A:HIS272 4.5 55.6 1.0
CZ2 A:TRP106 4.6 72.2 1.0
CD2 A:LEU162 4.7 66.8 1.0
CG A:ASN109 4.8 60.0 1.0
C A:GLY271 4.9 58.5 1.0
N A:ASN109 5.0 54.3 1.0

Chlorine binding site 3 out of 6 in 7sqe

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Chlorine binding site 3 out of 6 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, 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, C111S Mutant, in Complex with JUN9-84-3 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:63.6
occ:1.00
 NE1 B:TRP106 3.1 46.4 1.0
OG B:SER111 3.2 34.6 1.0
O B:HOH678 3.3 38.8 1.0
CB B:SER111 3.5 35.6 1.0
CA B:ASN109 3.6 40.8 1.0
ND1 B:HIS272 3.6 38.2 1.0
C B:ASN109 3.6 38.4 1.0
N B:SER111 3.7 33.9 1.0
O B:ASN109 3.7 37.9 1.0
CD1 B:TRP106 4.0 43.9 1.0
O B:GLY271 4.0 41.2 1.0
N B:ASN110 4.1 37.8 1.0
CE2 B:TRP106 4.1 48.2 1.0
CA B:SER111 4.2 34.9 1.0
CB B:ASN109 4.2 44.0 1.0
CD2 B:LEU162 4.3 49.7 1.0
CE1 B:HIS272 4.4 39.9 1.0
OD1 B:ASN109 4.4 44.8 1.0
CZ2 B:TRP106 4.5 48.5 1.0
CA B:HIS272 4.5 36.4 1.0
CG B:HIS272 4.6 38.2 1.0
N B:ASN109 4.8 41.7 1.0
C B:ASN110 4.8 36.0 1.0
CB B:HIS272 4.8 35.9 1.0
CG B:ASN109 4.8 46.7 1.0

Chlorine binding site 4 out of 6 in 7sqe

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Chlorine binding site 4 out of 6 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, 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, C111S Mutant, in Complex with JUN9-84-3 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:90.4
occ:1.00
 N B:PHE127 3.2 46.6 1.0
CB B:PHE127 3.7 43.3 1.0
CG B:GLN133 3.7 54.1 1.0
CA B:GLN133 3.7 44.8 1.0
CD2 B:PHE127 3.8 44.9 1.0
CA B:LYS126 4.0 54.5 0.4
CD B:LYS126 4.0 64.5 0.6
CA B:PHE127 4.0 45.1 1.0
CA B:LYS126 4.0 56.4 0.6
CB B:GLN133 4.0 50.0 1.0
C B:LYS126 4.1 51.7 1.0
O B:PHE127 4.2 47.5 1.0
CG B:PHE127 4.2 43.8 1.0
CD B:LYS126 4.4 58.4 0.4
O B:LEU125 4.4 53.6 1.0
N B:GLN133 4.6 43.4 1.0
OH B:TYR137 4.6 70.9 0.6
C B:PHE127 4.6 44.5 1.0
CE1 B:TYR137 4.7 67.6 0.6
O B:GLN133 4.7 44.1 1.0
CZ B:TYR137 4.7 68.8 0.6
C B:GLN133 4.8 44.0 1.0
CB B:LYS126 4.8 56.4 0.4
CE B:LYS126 4.8 65.5 0.6
CB B:TYR136 4.8 48.2 1.0
CE2 B:PHE127 4.9 46.2 1.0
CG B:LYS126 4.9 62.9 0.6
N B:LYS126 4.9 53.3 1.0
CB B:LYS126 5.0 59.4 0.6
CD B:GLN133 5.0 59.0 1.0

Chlorine binding site 5 out of 6 in 7sqe

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Chlorine binding site 5 out of 6 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, 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 5 of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl503

b:84.8
occ:1.00
 O C:HOH646 2.8 66.6 1.0
OG C:SER111 2.9 51.1 1.0
NE1 C:TRP106 3.0 64.7 1.0
CB C:SER111 3.2 52.2 1.0
N C:SER111 3.4 49.5 1.0
CA C:ASN109 3.5 57.5 1.0
C C:ASN109 3.5 55.1 1.0
ND1 C:HIS272 3.7 61.0 1.0
O C:GLY271 3.7 50.8 1.0
O C:ASN109 3.8 54.9 1.0
CD1 C:TRP106 3.8 66.7 1.0
CA C:SER111 3.9 50.6 1.0
N C:ASN110 4.0 54.7 1.0
CE2 C:TRP106 4.0 68.2 1.0
OD1 C:ASN109 4.1 71.8 1.0
CB C:ASN109 4.1 63.2 1.0
CE1 C:HIS272 4.4 63.2 1.0
CZ2 C:TRP106 4.4 68.8 1.0
CA C:HIS272 4.4 52.1 1.0
C C:ASN110 4.5 49.7 1.0
CG C:ASN109 4.6 68.2 1.0
N C:ASN109 4.6 58.1 1.0
CG C:HIS272 4.7 57.5 1.0
C C:GLY271 4.7 52.8 1.0
CA C:ASN110 4.9 53.5 1.0
CB C:HIS272 4.9 54.4 1.0
C C:SER111 4.9 50.1 1.0
N C:TYR112 4.9 49.5 1.0

Chlorine binding site 6 out of 6 in 7sqe

Go back to Chlorine Binding Sites List in 7sqe
Chlorine binding site 6 out of 6 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, 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 6 of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl504

b:85.5
occ:1.00
 OG1 C:THR74 3.3 65.1 1.0
OG1 C:THR75 3.3 69.3 1.0
N C:THR75 3.4 62.3 1.0
N C:ASP76 3.7 67.6 1.0
CZ B:PHE69 3.8 53.2 1.0
CA C:THR74 4.0 61.3 1.0
C C:THR74 4.2 60.3 1.0
CA C:THR75 4.2 64.5 1.0
CB C:THR74 4.2 63.3 1.0
C C:THR75 4.3 64.0 1.0
CB C:THR75 4.4 68.0 1.0
CE1 B:PHE69 4.5 52.4 1.0
CB C:ASP76 4.5 68.0 1.0
CA C:ASP76 4.5 67.8 1.0
CB B:HIS73 4.6 44.6 1.0
ND1 B:HIS73 4.6 42.1 1.0
O B:HIS73 4.6 43.7 1.0
CG B:HIS73 4.7 44.9 1.0
CE2 B:PHE69 4.8 55.8 1.0
O B:HOH672 4.9 50.8 1.0

Reference:

J.Osipiuk, C.Tesar, M.Endres, J.Wang, A.Joachimiak, Center For Structural Genomics Of Infectious Diseases(Csgid). Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor To Be Published.
Page generated: Tue Jul 30 04:15:29 2024

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