Chlorine in PDB 7kok: The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER496

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER496, PDB code: 7kok 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)	41.76 / 2.00
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	113.554, 113.554, 219.682, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 21.1

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER496 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_SNYDER496 (pdb code 7kok). 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_SNYDER496, PDB code: 7kok:
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_SNYDER496


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_SNYDER496 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:71.5 occ:0.70 OE1 A:GLU67 2.7 58.4 1.0 O A:ASN15 2.9 74.4 1.0 N A:VAL11 3.0 56.9 1.0 OD1 A:ASP12 3.1 57.3 1.0 OG1 A:THR10 3.1 64.8 1.0 CG2 A:VAL11 3.4 57.9 1.0 CA A:THR10 3.6 60.3 1.0 CG A:ASP12 3.6 59.5 1.0 CE1 A:HIS17 3.6 77.2 1.0 N A:ASP12 3.6 59.9 1.0 C A:THR10 3.7 58.8 1.0 CB A:ASN15 3.7 74.0 1.0 OD2 A:ASP12 3.8 60.9 1.0 CD A:GLU67 3.8 58.0 1.0 C A:ASN15 3.9 74.9 1.0 CB A:THR10 3.9 62.6 1.0 CA A:VAL11 3.9 56.4 1.0 CB A:VAL11 4.1 57.4 1.0 CA A:ASN15 4.2 72.8 1.0 CB A:GLU67 4.2 53.6 1.0 CD2 A:LEU64 4.3 62.0 1.0 C A:VAL11 4.3 55.6 1.0 N A:ASN15 4.4 71.6 1.0 ND1 A:HIS17 4.4 80.1 1.0 CB A:ASP12 4.5 59.6 1.0 CG A:GLU67 4.5 55.2 1.0 CG1 A:VAL11 4.6 61.5 1.0 CA A:ASP12 4.6 63.1 1.0 NE2 A:HIS17 4.7 83.5 1.0 OE2 A:GLU67 4.7 59.6 1.0 ZN A:ZN503 4.8 99.0 1.0 N A:ASN13 4.8 69.7 1.0 CG A:ASN15 4.9 75.3 1.0 N A:THR10 4.9 61.9 1.0 ND2 A:ASN15 4.9 74.3 1.0 O A:THR10 4.9 59.0 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_SNYDER496


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_SNYDER496 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:53.2 occ:1.00 ZN A:ZN505 2.3 51.8 1.0 ND1 A:HIS73 3.6 44.2 1.0 CD2 A:HIS175 3.6 52.5 1.0 CG A:PRO129 3.7 47.4 1.0 CD A:PRO129 3.7 46.3 1.0 UNK A:UNX515 3.7 65.6 1.0 CB A:ASN128 3.8 53.7 1.0 CL A:CL508 3.8 53.2 1.0 CA A:HIS175 3.8 47.3 1.0 CB A:HIS73 3.9 44.6 1.0 UNK A:UNX511 4.1 68.0 1.0 CB A:HIS175 4.1 47.9 1.0 CG A:HIS175 4.1 52.6 1.0 CG A:HIS73 4.1 44.3 1.0 O A:HIS175 4.2 49.7 1.0 ND2 A:ASN128 4.2 64.6 1.0 C A:HIS175 4.4 49.5 1.0 N A:PRO129 4.5 47.8 1.0 CG A:ASN128 4.6 57.4 1.0 O A:GLN174 4.6 49.3 1.0 UNK A:UNX512 4.6 76.8 1.0 NE2 A:HIS175 4.7 53.1 1.0 CE1 A:HIS73 4.7 46.4 1.0 CA A:ASN128 4.8 51.3 1.0 UNK A:UNX514 4.8 75.1 1.0 C A:ASN128 4.9 50.2 1.0 CB A:PRO129 4.9 46.9 1.0 N A:HIS175 5.0 45.9 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_SNYDER496


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_SNYDER496 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:53.2 occ:1.00 ZN A:ZN505 2.3 51.8 1.0 ND1 A:HIS73 3.5 44.2 1.0 CB A:HIS73 3.7 44.6 1.0 CL A:CL507 3.8 53.2 1.0 O A:HIS73 3.9 51.7 1.0 CG A:HIS73 4.0 44.3 1.0 CZ A:PHE69 4.2 48.4 1.0 O A:HOH758 4.3 71.8 1.0 UNK A:UNX511 4.4 68.0 1.0 CE1 A:PHE69 4.4 47.3 1.0 UNK A:UNX515 4.4 65.6 1.0 CA A:HIS73 4.5 45.9 1.0 CE1 A:HIS73 4.6 46.4 1.0 C A:HIS73 4.6 49.8 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_SNYDER496 To Be Published.