Chlorine in PDB 7jiw: The Crystal Structure of Papain-Like Protease of Sars Cov-2 in Complex with PLP_SNYDER530

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2 in Complex with PLP_SNYDER530, PDB code: 7jiw 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)	45.51 / 2.30
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	113.648, 113.648, 220.574, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 24

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2 in Complex with PLP_SNYDER530 also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Chlorine atom in the The Crystal Structure of Papain-Like Protease of Sars Cov-2 in Complex with PLP_SNYDER530 (pdb code 7jiw). 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 in Complex with PLP_SNYDER530, PDB code: 7jiw:
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 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 in Complex with PLP_SNYDER530 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:76.1 occ:1.00 ZN A:ZN504 2.2 76.9 1.0 CD2 A:HIS175 3.6 78.4 1.0 ND1 A:HIS73 3.6 61.2 1.0 CG A:PRO129 3.6 63.9 1.0 CD A:PRO129 3.7 66.0 1.0 CA A:HIS175 3.8 68.5 1.0 CB A:HIS73 3.9 63.8 1.0 CL A:CL507 3.9 81.8 1.0 CB A:ASN128 3.9 74.4 1.0 CG A:HIS175 4.0 80.3 1.0 CB A:HIS175 4.0 71.0 1.0 CG A:HIS73 4.1 62.8 1.0 O A:HIS175 4.2 68.7 1.0 ND2 A:ASN128 4.3 74.1 1.0 C A:HIS175 4.3 65.9 1.0 O A:GLN174 4.5 64.0 1.0 N A:PRO129 4.5 66.1 1.0 NE2 A:HIS175 4.6 81.1 1.0 CE1 A:HIS73 4.6 65.4 1.0 CG A:ASN128 4.7 77.1 1.0 CB A:PRO129 4.9 62.0 1.0 N A:HIS175 4.9 68.4 1.0 CA A:ASN128 5.0 71.7 1.0

Chlorine binding site 2 out of 4 in the The Crystal Structure of Papain-Like Protease of Sars Cov-2 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 in Complex with PLP_SNYDER530 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:81.8 occ:1.00 ZN A:ZN504 2.4 76.9 1.0 ND1 A:HIS73 3.6 61.2 1.0 O A:HIS73 3.7 70.3 1.0 CB A:HIS73 3.8 63.8 1.0 CL A:CL506 3.9 76.1 1.0 CG A:HIS73 4.1 62.8 1.0 CZ A:PHE69 4.2 65.5 1.0 CE1 A:PHE69 4.4 65.0 1.0 CA A:HIS73 4.5 64.0 1.0 C A:HIS73 4.5 66.2 1.0 CE1 A:HIS73 4.6 65.4 1.0

Chlorine binding site 3 out of 4 in the The Crystal Structure of Papain-Like Protease of Sars Cov-2 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 in Complex with PLP_SNYDER530 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:91.5 occ:1.00 ZN A:ZN505 2.7 75.8 1.0 CE3 A:TRP106 3.5 0.2 1.0 CA A:ASN109 3.6 66.3 1.0 CD2 A:TRP106 3.6 0.4 1.0 N A:CYS111 3.8 63.8 1.0 CE1 A:HIS272 3.9 93.2 1.0 N A:ASN110 3.9 65.7 1.0 C A:ASN109 3.9 67.4 1.0 O A:HOH621 3.9 69.4 1.0 ND1 A:HIS272 3.9 92.2 1.0 CZ3 A:TRP106 3.9 1.0 1.0 CB A:CYS111 4.0 63.9 1.0 CG A:TRP106 4.0 95.8 1.0 N A:ASN109 4.0 64.2 1.0 CE2 A:TRP106 4.2 0.4 1.0 OD1 A:ASN109 4.4 70.2 1.0 CB A:TRP106 4.4 87.0 1.0 OD1 A:ASN110 4.4 59.7 1.0 CH2 A:TRP106 4.4 0.2 1.0 CA A:CYS111 4.4 64.3 1.0 SG A:CYS111 4.5 68.1 1.0 CZ2 A:TRP106 4.6 0.0 1.0 CD1 A:TRP106 4.7 95.7 1.0 O A:ASN109 4.7 67.9 1.0 NE1 A:TRP106 4.8 96.7 1.0 CB A:ASN109 4.8 67.5 1.0 C A:ASN110 4.8 63.0 1.0 N A:ALA107 4.8 80.7 1.0 O A:ALA107 4.8 68.8 1.0 NE2 A:HIS272 4.9 94.3 1.0 CA A:TRP106 4.9 81.8 1.0 CA A:ASN110 4.9 64.5 1.0

Chlorine binding site 4 out of 4 in the The Crystal Structure of Papain-Like Protease of Sars Cov-2 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 4 of The Crystal Structure of Papain-Like Protease of Sars Cov-2 in Complex with PLP_SNYDER530 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:0.5 occ:1.00 ZN A:ZN503 2.6 82.4 1.0 ND1 A:HIS89 3.3 69.2 1.0 CD A:LYS92 4.0 0.8 1.0 CA A:HIS89 4.1 69.1 1.0 CE1 A:HIS89 4.1 72.8 1.0 CG A:HIS89 4.1 67.3 1.0 CB A:HIS89 4.3 66.1 1.0 OD2 A:ASP108 4.5 73.2 1.0 CB A:LYS92 4.5 92.8 1.0 O A:HIS89 4.7 70.1 1.0 O A:ASN88 4.8 71.8 1.0 CG A:LYS92 4.9 96.6 1.0 C A:HIS89 5.0 70.7 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 in Complex with PLP_SNYDER530 To Be Published.