Chlorine in PDB 7jir: The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER457

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER457, PDB code: 7jir 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)	49.65 / 2.09
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	113.864, 113.864, 219.576, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 20

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER457 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_SNYDER457 (pdb code 7jir). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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_SNYDER457, PDB code: 7jir:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER457


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_SNYDER457 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:98.1 occ:1.00 OE1 A:GLU67 2.8 59.7 1.0 N A:VAL11 3.0 55.9 1.0 O A:ASN15 3.0 72.4 1.0 OD1 A:ASP12 3.1 59.0 1.0 OG1 A:THR10 3.2 60.7 1.0 CG2 A:VAL11 3.4 58.8 1.0 CG A:ASP12 3.5 60.0 1.0 CA A:THR10 3.6 59.2 1.0 N A:ASP12 3.6 58.2 1.0 OD2 A:ASP12 3.7 62.5 1.0 CE1 A:HIS17 3.7 78.4 1.0 C A:THR10 3.7 58.0 1.0 CB A:ASN15 3.9 75.4 1.0 CD A:GLU67 3.9 61.9 1.0 CA A:VAL11 3.9 55.4 1.0 CB A:THR10 4.0 61.2 1.0 C A:ASN15 4.0 75.4 1.0 CB A:VAL11 4.2 59.0 1.0 CB A:GLU67 4.2 57.0 1.0 CD2 A:LEU64 4.2 66.5 1.0 C A:VAL11 4.3 53.6 1.0 CA A:ASN15 4.3 73.7 1.0 ND1 A:HIS17 4.4 80.3 1.0 CB A:ASP12 4.4 60.1 1.0 N A:ASN15 4.4 72.3 1.0 CG A:GLU67 4.5 58.4 1.0 CA A:ASP12 4.6 60.0 1.0 CG1 A:VAL11 4.6 64.6 1.0 NE2 A:HIS17 4.8 86.1 1.0 OE2 A:GLU67 4.8 63.1 1.0 N A:ASN13 4.8 64.3 1.0 ND2 A:ASN15 4.8 69.8 1.0 ZN A:ZN503 4.9 100.0 1.0 CG A:ASN15 4.9 77.6 1.0 N A:THR10 4.9 60.3 1.0 O A:THR10 5.0 59.5 1.0

Chlorine binding site 2 out of 4 in the The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER457


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_SNYDER457 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:55.0 occ:1.00 ZN A:ZN505 2.3 54.3 1.0 ND1 A:HIS73 3.6 45.3 1.0 CD2 A:HIS175 3.7 56.8 1.0 CL A:CL508 3.7 56.1 1.0 CG A:PRO129 3.7 49.0 1.0 CD A:PRO129 3.7 49.6 1.0 CB A:ASN128 3.8 56.0 1.0 CB A:HIS73 3.9 46.9 1.0 O A:HOH687 3.9 73.0 1.0 CA A:HIS175 3.9 49.8 1.0 CG A:HIS73 4.1 47.3 1.0 CG A:HIS175 4.2 57.0 1.0 CB A:HIS175 4.2 53.0 1.0 ND2 A:ASN128 4.2 56.5 1.0 O A:HIS175 4.3 52.1 1.0 C A:HIS175 4.4 50.1 1.0 O A:HOH719 4.5 71.9 1.0 N A:PRO129 4.5 49.0 1.0 O A:GLN174 4.5 50.9 1.0 CG A:ASN128 4.6 57.6 1.0 NE2 A:HIS175 4.7 59.2 1.0 CE1 A:HIS73 4.7 49.3 1.0 CA A:ASN128 4.8 53.4 1.0 C A:ASN128 5.0 53.1 1.0

Chlorine binding site 3 out of 4 in the The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER457


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_SNYDER457 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:56.1 occ:1.00 ZN A:ZN505 2.3 54.3 1.0 ND1 A:HIS73 3.5 45.3 1.0 CB A:HIS73 3.7 46.9 1.0 CL A:CL507 3.7 55.0 1.0 O A:HIS73 3.8 55.1 1.0 CG A:HIS73 3.9 47.3 1.0 CZ A:PHE69 4.3 51.9 1.0 O A:HOH687 4.5 73.0 1.0 CA A:HIS73 4.5 48.3 1.0 CE1 A:PHE69 4.5 49.6 1.0 CE1 A:HIS73 4.6 49.3 1.0 C A:HIS73 4.6 50.8 1.0

Chlorine binding site 4 out of 4 in the The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER457


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER457 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:68.1 occ:1.00 ZN A:ZN504 2.2 43.9 0.6 ZN A:ZN504 2.3 55.1 0.4 OD2 A:ASP108 3.2 50.8 1.0 ND1 A:HIS89 3.4 50.0 1.0 CB A:HIS89 3.7 49.5 1.0 O A:HIS89 3.7 46.8 1.0 CA A:HIS89 3.7 49.2 1.0 NE1 A:TRP93 3.8 51.0 1.0 O A:HOH614 4.0 63.6 1.0 CD1 A:TRP93 4.0 53.0 1.0 CG A:HIS89 4.0 52.0 1.0 CB A:LYS92 4.1 59.3 1.0 C A:HIS89 4.1 47.0 1.0 CG A:ASP108 4.2 47.6 1.0 OD1 A:ASP108 4.5 49.9 1.0 CE1 A:HIS89 4.6 49.3 1.0 CD A:LYS92 4.6 74.1 1.0 CG A:LYS92 4.7 65.2 1.0 CE2 A:TRP93 5.0 47.1 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_SNYDER457 To Be Published.