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Chlorine in PDB 7sgv: Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER630 Inhibitor

Enzymatic activity of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER630 Inhibitor

All present enzymatic activity of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER630 Inhibitor:
3.4.19.12;

Protein crystallography data

The structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER630 Inhibitor, PDB code: 7sgv was solved by J.Osipiuk, C.Tesar, M.Endres, V.Lisnyak, S.Maki, C.Taylor, Y.Zhang, Z.Zhou, S.A.Azizi, K.Jones, R.Kathayat, S.A.Snyder, B.C.Dickinson, A.Joachimiak, Center For Structural Genomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.71 / 2.00
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 82.982, 82.982, 134.021, 90, 90, 120
R / Rfree (%) 18.1 / 20.7

Other elements in 7sgv:

The structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER630 Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER630 Inhibitor (pdb code 7sgv). 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, C111S Mutant, in Complex with PLP_SNYDER630 Inhibitor, PDB code: 7sgv:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7sgv

Go back to Chlorine Binding Sites List in 7sgv
Chlorine binding site 1 out of 4 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER630 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 PLP_SNYDER630 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:50.6
occ:1.00
 O A:HOH646 2.9 57.9 1.0
O A:HOH641 2.9 52.1 1.0
N A:PHE127 3.3 49.5 1.0
CA A:LYS126 3.8 56.0 1.0
CA A:GLN133 3.9 48.4 1.0
CG A:GLN133 3.9 51.0 1.0
CD2 A:PHE127 3.9 48.8 1.0
CB A:PHE127 4.0 48.8 1.0
C A:LYS126 4.1 53.1 1.0
CD2 A:TYR136 4.2 54.7 1.0
CB A:GLN133 4.2 49.2 1.0
CA A:PHE127 4.3 48.7 1.0
CB A:LYS126 4.4 62.8 1.0
O A:PHE127 4.4 48.2 1.0
CG A:PHE127 4.4 48.8 1.0
O A:LEU125 4.6 58.5 1.0
O A:GLN133 4.7 47.7 1.0
N A:GLN133 4.7 47.7 1.0
CD A:LYS126 4.7 81.6 1.0
C A:GLN133 4.8 49.4 1.0
CB A:TYR136 4.8 47.7 1.0
NH2 A:ARG140 4.9 55.5 0.6
C A:PHE127 4.9 49.4 1.0
CE2 A:TYR136 5.0 54.8 1.0
CG A:TYR136 5.0 50.8 1.0
CE2 A:PHE127 5.0 48.2 1.0
N A:LYS126 5.0 53.2 1.0

Chlorine binding site 2 out of 4 in 7sgv

Go back to Chlorine Binding Sites List in 7sgv
Chlorine binding site 2 out of 4 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER630 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 PLP_SNYDER630 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:56.0
occ:1.00
 O A:HOH623 3.2 47.9 1.0
OG A:SER85 3.2 43.3 0.4
N A:VAL159 3.3 53.0 1.0
CG2 A:VAL159 3.7 56.0 1.0
CA A:ALA86 3.7 47.8 1.0
N A:ALA86 3.7 48.5 1.0
CA A:THR158 3.7 49.8 1.0
C A:SER85 3.9 49.5 1.0
CB A:THR158 3.9 56.3 1.0
CB A:VAL159 3.9 53.9 1.0
C A:THR158 4.0 52.6 1.0
CB A:SER85 4.0 47.1 0.4
CB A:SER85 4.1 55.2 0.6
O A:SER85 4.1 51.0 1.0
CB A:ALA86 4.1 48.0 1.0
CA A:VAL159 4.2 53.6 1.0
CD2 A:HIS89 4.2 58.1 1.0
O A:HOH715 4.3 62.4 1.0
CG2 A:THR158 4.3 57.5 1.0
O A:HOH639 4.5 63.3 1.0
CA A:SER85 4.6 47.3 0.4
CA A:SER85 4.6 50.8 0.6
NE2 A:HIS89 4.7 59.5 1.0
O A:ARG82 4.7 48.7 1.0
O A:VAL159 4.9 57.0 1.0

Chlorine binding site 3 out of 4 in 7sgv

Go back to Chlorine Binding Sites List in 7sgv
Chlorine binding site 3 out of 4 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER630 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 PLP_SNYDER630 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl505

b:55.0
occ:1.00
 OG A:SER111 3.0 51.4 1.0
NE1 A:TRP106 3.2 57.8 1.0
CA A:ASN109 3.4 52.2 1.0
CB A:SER111 3.5 52.3 1.0
ND1 A:HIS272 3.6 59.7 1.0
C A:ASN109 3.6 51.3 1.0
N A:SER111 3.7 47.3 1.0
O A:GLY271 3.8 59.2 1.0
O A:ASN109 3.8 50.7 1.0
CB A:ASN109 4.0 57.7 1.0
OD1 A:ASN109 4.0 65.0 1.0
CD1 A:TRP106 4.1 56.7 1.0
N A:ASN110 4.1 47.0 1.0
CA A:SER111 4.2 51.8 1.0
CE2 A:TRP106 4.3 56.4 1.0
CE1 A:HIS272 4.3 55.3 1.0
CA A:HIS272 4.4 55.9 1.0
CD1 A:LEU162 4.5 73.4 1.0
CG A:ASN109 4.5 59.2 1.0
CG A:HIS272 4.5 56.4 1.0
CZ2 A:TRP106 4.6 59.4 1.0
N A:ASN109 4.7 52.8 1.0
CB A:HIS272 4.7 56.8 1.0
C A:ASN110 4.8 49.3 1.0
C A:GLY271 4.8 61.3 1.0

Chlorine binding site 4 out of 4 in 7sgv

Go back to Chlorine Binding Sites List in 7sgv
Chlorine binding site 4 out of 4 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER630 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 PLP_SNYDER630 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl506

b:54.7
occ:1.00
 ND1 A:HIS73 3.2 54.8 1.0
OD1 A:ASN128 3.2 60.3 0.3
ND1 A:HIS175 3.3 74.7 1.0
CB A:ASN128 3.6 51.7 0.3
CG A:PRO129 3.8 44.3 1.0
CD A:PRO129 3.8 44.9 1.0
CA A:HIS175 3.8 57.4 1.0
CG A:ASN128 3.8 55.0 0.3
CB A:ASN128 3.9 52.9 0.7
CB A:HIS73 3.9 52.9 1.0
CG A:HIS73 4.0 54.4 1.0
CB A:HIS175 4.1 60.5 1.0
CG A:HIS175 4.1 68.1 1.0
CE1 A:HIS73 4.2 56.2 1.0
O A:HIS175 4.3 52.7 1.0
N A:PRO129 4.3 45.7 1.0
C A:HIS175 4.4 54.6 1.0
CE1 A:HIS175 4.4 73.6 1.0
ND2 A:ASN128 4.6 59.5 0.7
O A:GLN174 4.7 58.8 1.0
CA A:ASN128 4.7 49.5 0.3
C A:ASN128 4.8 48.2 1.0
CA A:ASN128 4.8 49.8 0.7
CG A:ASN128 4.8 58.0 0.7
CB A:PRO129 4.9 43.5 1.0
N A:HIS175 5.0 56.6 1.0

Reference:

J.Osipiuk, C.Tesar, M.Endres, V.Lisnyak, S.Maki, C.Taylor, Y.Zhang, Z.Zhou, S.A.Azizi, K.Jones, R.Kathayat, S.A.Snyder, B.C.Dickinson, A.Joachimiak, Center For Structural Genomics Of Infectious Diseases(Csgid). Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER630 Inhibitor To Be Published.
Page generated: Tue Jul 30 04:11:46 2024

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