Chlorine in PDB 7jit: The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER495

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER495, PDB code: 7jit 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)	49.67 / 1.95
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	113.913, 113.913, 219.328, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 19

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2 , C111S Mutant, in Complex with PLP_SNYDER495 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_SNYDER495 (pdb code 7jit). 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_SNYDER495, PDB code: 7jit:
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_SNYDER495


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_SNYDER495 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:54.7 occ:0.70 OE1 A:GLU67 2.9 41.3 1.0 O A:ASN15 2.9 49.0 1.0 N A:VAL11 2.9 39.0 1.0 OD1 A:ASP12 3.0 39.2 1.0 OG1 A:THR10 3.0 41.6 1.0 CG2 A:VAL11 3.4 41.3 0.6 CG A:ASP12 3.4 40.2 1.0 N A:ASP12 3.5 40.6 1.0 CE1 A:HIS17 3.5 52.9 1.0 CA A:THR10 3.6 40.2 1.0 OD2 A:ASP12 3.6 39.6 1.0 CB A:ASN15 3.7 55.6 1.0 CG1 A:VAL11 3.7 41.0 0.4 C A:THR10 3.7 39.5 1.0 CA A:VAL11 3.9 39.4 0.6 CA A:VAL11 3.9 39.5 0.4 C A:ASN15 3.9 53.7 1.0 CB A:THR10 3.9 41.0 1.0 CD A:GLU67 4.1 41.2 1.0 CB A:VAL11 4.1 41.1 0.6 C A:VAL11 4.2 39.6 1.0 CA A:ASN15 4.2 52.2 1.0 ND1 A:HIS17 4.3 54.0 1.0 CB A:VAL11 4.3 40.7 0.4 CB A:ASP12 4.3 39.5 1.0 CD2 A:LEU64 4.3 51.4 1.0 CB A:GLU67 4.3 38.5 1.0 N A:ASN15 4.4 50.2 1.0 CA A:ASP12 4.4 40.4 1.0 NE2 A:HIS17 4.6 56.0 1.0 CG1 A:VAL11 4.7 41.5 0.6 CG A:GLU67 4.7 40.2 1.0 CG A:ASN15 4.8 59.5 1.0 ND2 A:ASN15 4.8 55.3 1.0 N A:ASN13 4.9 42.5 1.0 N A:THR10 4.9 41.4 1.0 O A:THR10 4.9 37.1 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_SNYDER495


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_SNYDER495 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:58.2 occ:1.00 ZN A:ZN505 2.2 41.2 1.0 O A:HOH781 3.5 77.6 1.0 ND1 A:HIS73 3.5 32.5 1.0 CD2 A:HIS175 3.6 53.4 1.0 CL A:CL508 3.7 63.9 1.0 CG A:PRO129 3.8 33.9 1.0 CB A:ASN128 3.8 41.2 1.0 CB A:HIS73 3.9 34.4 1.0 CD A:PRO129 4.0 34.8 1.0 ND2 A:ASN128 4.1 42.5 1.0 CG A:HIS73 4.1 33.0 1.0 CA A:HIS175 4.1 39.4 1.0 CG A:HIS175 4.2 48.2 1.0 CB A:HIS175 4.3 42.1 1.0 O A:HIS175 4.5 36.9 1.0 CG A:ASN128 4.5 42.2 1.0 CE1 A:HIS73 4.6 34.0 1.0 C A:HIS175 4.6 37.6 1.0 N A:PRO129 4.6 33.8 1.0 NE2 A:HIS175 4.6 54.5 1.0 O A:HOH608 4.7 54.9 1.0 O A:GLN174 4.7 42.2 1.0 CA A:ASN128 4.9 37.2 1.0 O A:HIS73 5.0 36.7 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_SNYDER495


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_SNYDER495 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:63.9 occ:1.00 ZN A:ZN505 2.6 41.2 1.0 CL A:CL507 3.7 58.2 1.0 O A:HIS73 3.8 36.7 1.0 ND1 A:HIS73 3.9 32.5 1.0 CB A:HIS73 4.0 34.4 1.0 CG A:HIS73 4.3 33.0 1.0 CZ A:PHE69 4.5 37.6 1.0 O A:HOH781 4.5 77.6 1.0 CE1 A:PHE69 4.6 37.8 1.0 C A:HIS73 4.7 37.5 1.0 CA A:HIS73 4.7 34.9 1.0 CE1 A:HIS73 5.0 34.0 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_SNYDER495 To Be Published.