Chlorine in PDB 7jiv: The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER530

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER530, PDB code: 7jiv 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)	45.42 / 2.05
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	113.582, 113.582, 220.027, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 20.1

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER530 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_SNYDER530 (pdb code 7jiv). 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_SNYDER530, PDB code: 7jiv:
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_SNYDER530


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_SNYDER530 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:77.9 occ:0.70 OE1 A:GLU67 2.8 61.9 1.0 O A:ASN15 2.9 77.3 1.0 N A:VAL11 2.9 60.9 1.0 OD1 A:ASP12 3.1 60.0 1.0 OG1 A:THR10 3.1 67.7 1.0 CG2 A:VAL11 3.4 60.0 1.0 CG A:ASP12 3.4 62.0 1.0 CA A:THR10 3.6 64.0 1.0 N A:ASP12 3.6 59.4 1.0 OD2 A:ASP12 3.6 62.9 1.0 CE1 A:HIS17 3.7 85.8 1.0 C A:THR10 3.7 63.3 1.0 CB A:ASN15 3.8 77.4 1.0 CA A:VAL11 3.9 59.2 1.0 CB A:THR10 3.9 67.1 1.0 C A:ASN15 3.9 77.0 1.0 CD A:GLU67 4.0 63.2 1.0 CB A:VAL11 4.2 60.3 1.0 C A:VAL11 4.2 57.2 1.0 CA A:ASN15 4.3 74.8 1.0 CD2 A:LEU64 4.3 63.6 1.0 CB A:GLU67 4.3 57.9 1.0 N A:ASN15 4.4 73.6 1.0 CB A:ASP12 4.4 61.1 1.0 ND1 A:HIS17 4.4 87.1 1.0 CA A:ASP12 4.5 61.4 1.0 CG1 A:VAL11 4.7 63.3 1.0 CG A:GLU67 4.7 59.1 1.0 ND2 A:ASN15 4.7 77.2 1.0 NE2 A:HIS17 4.7 90.2 1.0 N A:ASN13 4.8 68.6 1.0 OE2 A:GLU67 4.8 66.9 1.0 CG A:ASN15 4.8 80.7 1.0 N A:THR10 4.9 65.3 1.0 O A:THR10 4.9 62.8 1.0 ZN A:ZN503 4.9 0.7 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_SNYDER530


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_SNYDER530 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:57.0 occ:1.00 ZN A:ZN505 2.3 55.3 1.0 O A:HOH713 3.3 90.2 1.0 CD2 A:HIS175 3.6 58.8 1.0 ND1 A:HIS73 3.7 45.0 1.0 CG A:PRO129 3.7 45.0 1.0 CL A:CL509 3.8 59.1 1.0 CA A:HIS175 3.8 52.3 1.0 CD A:PRO129 3.8 46.2 1.0 CB A:ASN128 3.9 55.4 1.0 CB A:HIS73 3.9 45.5 1.0 CB A:HIS175 4.0 52.6 1.0 CG A:HIS175 4.0 57.2 1.0 ND2 A:ASN128 4.1 61.6 1.0 CG A:HIS73 4.2 46.2 1.0 O A:HIS175 4.2 51.4 1.0 C A:HIS175 4.3 52.4 1.0 O A:HOH734 4.5 82.2 1.0 O A:GLN174 4.5 52.4 1.0 N A:PRO129 4.6 46.8 1.0 CG A:ASN128 4.6 59.0 1.0 NE2 A:HIS175 4.6 60.8 1.0 CE1 A:HIS73 4.7 48.8 1.0 CA A:ASN128 4.9 53.3 1.0 N A:HIS175 4.9 51.1 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_SNYDER530


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_SNYDER530 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:59.1 occ:1.00 ZN A:ZN505 2.3 55.3 1.0 ND1 A:HIS73 3.5 45.0 1.0 CB A:HIS73 3.7 45.5 1.0 CL A:CL508 3.8 57.0 1.0 O A:HIS73 3.8 54.4 1.0 CG A:HIS73 4.0 46.2 1.0 O A:HOH713 4.1 90.2 1.0 CZ A:PHE69 4.2 50.3 1.0 CE1 A:PHE69 4.4 49.3 1.0 CA A:HIS73 4.5 47.0 1.0 CE1 A:HIS73 4.6 48.8 1.0 C A:HIS73 4.6 50.8 1.0 O A:HOH737 4.8 71.0 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_SNYDER530 To Be Published.