Chlorine in PDB 7jn2: The Crystal Structure of Papain-Like Protease of Sars Cov-2 in Complex with PLP_SNYDER441

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2 in Complex with PLP_SNYDER441, PDB code: 7jn2 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)	45.22 / 1.93
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	114.760, 114.760, 217.530, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 20.9

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2 in Complex with PLP_SNYDER441 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 in Complex with PLP_SNYDER441 (pdb code 7jn2). 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_SNYDER441, PDB code: 7jn2:
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_SNYDER441


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_SNYDER441 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:65.0 occ:0.70 OE1 A:GLU67 2.8 51.7 1.0 O A:ASN15 2.9 62.0 1.0 N A:VAL11 2.9 48.6 1.0 OG1 A:THR10 3.1 52.1 1.0 OD1 A:ASP12 3.2 53.2 1.0 CG2 A:VAL11 3.4 51.4 1.0 CA A:THR10 3.4 52.3 1.0 CG A:ASP12 3.6 53.9 1.0 C A:THR10 3.6 50.8 1.0 N A:ASP12 3.7 51.1 1.0 NE2 A:HIS17 3.8 63.5 1.0 CB A:ASN15 3.8 65.6 1.0 CD A:GLU67 3.9 51.5 1.0 OD2 A:ASP12 3.9 56.2 1.0 C A:ASN15 3.9 64.2 1.0 CB A:THR10 3.9 52.1 1.0 CA A:VAL11 3.9 49.1 1.0 CD2 A:HIS17 4.0 63.9 1.0 CB A:VAL11 4.1 50.4 1.0 CD2 A:LEU64 4.2 53.2 1.0 CB A:GLU67 4.2 45.6 1.0 CA A:ASN15 4.3 64.0 1.0 C A:VAL11 4.3 50.2 1.0 N A:ASN15 4.5 64.4 1.0 CB A:ASP12 4.5 52.4 1.0 CG A:GLU67 4.6 46.9 1.0 CG1 A:VAL11 4.6 52.5 1.0 ZN A:ZN503 4.6 70.0 0.5 CA A:ASP12 4.7 53.8 1.0 N A:THR10 4.7 54.0 1.0 OE2 A:GLU67 4.8 53.8 1.0 O A:THR10 4.8 50.6 1.0 CG A:ASN15 4.9 65.2 1.0 ND2 A:ASN15 4.9 61.8 1.0 O A:THR9 5.0 57.0 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_SNYDER441


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_SNYDER441 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:50.1 occ:1.00 ZN A:ZN505 2.2 45.3 1.0 O A:HOH604 3.0 65.2 1.0 ND1 A:HIS73 3.5 40.1 1.0 CD2 A:HIS175 3.6 54.7 1.0 CD A:PRO129 3.8 42.0 1.0 CL A:CL509 3.8 51.7 1.0 CA A:HIS175 3.8 43.8 1.0 CG A:PRO129 3.8 42.6 1.0 CB A:ASN128 3.9 47.2 1.0 CB A:HIS73 4.0 39.9 1.0 OXT A:ACT511 4.0 79.1 1.0 CG A:HIS175 4.1 51.9 1.0 CB A:HIS175 4.1 47.4 1.0 CG A:HIS73 4.2 41.4 1.0 O A:HIS175 4.2 40.5 1.0 C A:ACT511 4.3 87.8 1.0 C A:HIS175 4.3 42.9 1.0 CH3 A:ACT511 4.5 82.2 1.0 N A:PRO129 4.5 40.7 1.0 O A:GLN174 4.5 47.8 1.0 CE1 A:HIS73 4.6 42.9 1.0 NE2 A:HIS175 4.6 53.4 1.0 ND2 A:ASN128 4.6 49.9 1.0 CG A:ASN128 4.8 48.5 1.0 CA A:ASN128 4.9 43.7 1.0 N A:HIS175 5.0 40.2 1.0 O A:ACT511 5.0 82.5 1.0 C A:ASN128 5.0 41.2 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_SNYDER441


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_SNYDER441 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:51.7 occ:1.00 ZN A:ZN505 2.3 45.3 1.0 ND1 A:HIS73 3.5 40.1 1.0 CB A:HIS73 3.8 39.9 1.0 CL A:CL508 3.8 50.1 1.0 O A:HIS73 3.9 41.6 1.0 CG A:HIS73 4.0 41.4 1.0 CZ A:PHE69 4.3 42.9 1.0 CH3 A:ACT511 4.3 82.2 1.0 OXT A:ACT511 4.4 79.1 1.0 CE1 A:PHE69 4.5 42.5 1.0 CA A:HIS73 4.5 39.8 1.0 CE1 A:HIS73 4.5 42.9 1.0 C A:HIS73 4.6 41.7 1.0 C A:ACT511 4.9 87.8 1.0 O A:HOH783 5.0 74.6 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_SNYDER441


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_SNYDER441 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl510 b:64.7 occ:1.00 ZN A:ZN506 2.2 55.8 1.0 ND1 A:HIS272 3.5 70.3 1.0 O A:HOH718 3.5 68.8 1.0 N A:CYS111 3.6 43.6 1.0 CA A:ASN109 3.6 45.1 1.0 CB A:CYS111 3.6 44.3 1.0 SG A:CYS111 3.7 43.3 1.0 C A:ASN109 3.7 42.4 1.0 N A:ASN110 3.7 41.7 1.0 CE1 A:HIS272 3.8 69.8 1.0 CA A:CYS111 4.1 43.3 1.0 O A:HOH753 4.2 68.8 1.0 O A:ASN109 4.3 42.2 1.0 N A:ASN109 4.4 44.5 1.0 OD1 A:ASN110 4.5 42.8 1.0 OD1 A:ASN109 4.5 52.9 1.0 C A:ASN110 4.5 41.9 1.0 CB A:ASN109 4.7 47.3 1.0 CA A:ASN110 4.8 41.3 1.0 O A:HOH786 4.8 57.1 1.0 CG A:HIS272 4.8 63.0 1.0 CB A:TRP106 4.9 69.6 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_SNYDER441 To Be Published.