Chlorine in PDB 7koj: The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER494

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER494, PDB code: 7koj 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)	45.41 / 2.02
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	113.353, 113.353, 220.106, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 20.3

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER494 also contains other interesting chemical elements:

Zinc

(Zn)

5 atoms

The binding sites of Chlorine atom in the The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER494 (pdb code 7koj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER494, PDB code: 7koj:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER494


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER494 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:58.5 occ:1.00 ZN A:ZN505 2.3 57.7 1.0 UNK A:UNX512 3.5 69.9 1.0 ND1 A:HIS73 3.6 47.7 1.0 CD2 A:HIS175 3.6 61.2 1.0 CG A:PRO129 3.7 50.9 1.0 CD A:PRO129 3.8 52.3 1.0 CL A:CL507 3.8 57.6 1.0 CB A:ASN128 3.8 60.4 1.0 CA A:HIS175 3.8 53.4 1.0 CB A:HIS73 3.9 51.0 1.0 CG A:HIS175 4.1 58.8 1.0 UNK A:UNX517 4.1 70.2 1.0 CB A:HIS175 4.1 53.4 1.0 CG A:HIS73 4.1 48.8 1.0 UNK A:UNX516 4.2 78.5 1.0 ND2 A:ASN128 4.2 71.2 1.0 O A:HIS175 4.2 54.7 1.0 C A:HIS175 4.3 53.4 1.0 O A:GLN174 4.4 57.3 1.0 N A:PRO129 4.5 53.4 1.0 CG A:ASN128 4.6 64.3 1.0 CE1 A:HIS73 4.6 50.4 1.0 NE2 A:HIS175 4.6 63.5 1.0 UNK A:UNX514 4.8 73.2 1.0 CA A:ASN128 4.8 57.8 1.0 C A:ASN128 4.9 55.6 1.0 N A:HIS175 5.0 53.3 1.0 CB A:PRO129 5.0 51.5 1.0

Chlorine binding site 2 out of 3 in the The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER494


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER494 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:57.6 occ:1.00 ZN A:ZN505 2.2 57.7 1.0 ND1 A:HIS73 3.4 47.7 1.0 CB A:HIS73 3.7 51.0 1.0 CL A:CL506 3.8 58.5 1.0 O A:HIS73 3.9 58.8 1.0 CG A:HIS73 3.9 48.8 1.0 CZ A:PHE69 4.1 55.7 1.0 UNK A:UNX512 4.2 69.9 1.0 UNK A:UNX516 4.3 78.5 1.0 CE1 A:HIS73 4.4 50.4 1.0 CE1 A:PHE69 4.4 53.0 1.0 CA A:HIS73 4.5 50.3 1.0 C A:HIS73 4.6 54.9 1.0 O A:HOH747 4.7 73.7 1.0

Chlorine binding site 3 out of 3 in the The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER494


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER494 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:65.0 occ:1.00 ZN A:ZN504 2.2 41.0 0.5 ZN A:ZN504 2.3 63.8 0.5 O A:HOH769 2.8 71.1 1.0 OD2 A:ASP108 3.1 51.7 1.0 ND1 A:HIS89 3.4 50.3 1.0 O A:HOH733 3.5 64.0 1.0 CB A:HIS89 3.7 50.7 1.0 CA A:HIS89 3.8 48.7 1.0 O A:HIS89 3.8 50.5 1.0 NE1 A:TRP93 3.8 53.1 1.0 O A:HOH612 3.8 66.8 1.0 CG A:HIS89 4.0 50.8 1.0 CD1 A:TRP93 4.0 54.8 1.0 CG A:ASP108 4.1 50.3 1.0 CB A:LYS92 4.2 65.3 1.0 C A:HIS89 4.3 49.1 1.0 OD1 A:ASP108 4.4 50.3 1.0 CE1 A:HIS89 4.5 52.9 1.0 CD A:LYS92 4.5 79.6 1.0 CG A:LYS92 4.7 73.2 1.0

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). The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER494 To Be Published.