Chlorine in PDB 7m1y: The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with Ebselen

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with Ebselen, PDB code: 7m1y was solved by J.Osipiuk, C.Tesar, M.Endres, N.Maltseva, A.Joachimiak, Center Forstructural Genomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.80 / 2.02
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	114.887, 114.887, 252.82, 90, 90, 120
R / Rfree (%)	18.4 / 21.3

The structure of The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with Ebselen also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Iodine	(I)	13 atoms
Sodium	(Na)	2 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 Ebselen (pdb code 7m1y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with Ebselen, PDB code: 7m1y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with Ebselen


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 Ebselen within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:80.6 occ:1.00 N A:TYR213 3.3 50.1 1.0 OG A:SER212 3.3 50.3 1.0 N A:GLU214 3.3 51.0 1.0 OH A:TYR305 3.4 47.8 1.0 CE2 A:TYR305 3.6 45.3 1.0 CB A:GLU214 3.6 59.4 1.0 CZ A:TYR305 3.8 45.4 1.0 CG A:GLU214 3.8 68.7 1.0 CA A:SER212 3.8 51.2 1.0 C A:SER212 3.9 50.8 1.0 O A:HOH654 3.9 51.4 1.0 CA A:TYR213 4.0 51.5 1.0 CA A:GLU214 4.1 55.0 1.0 CB A:TYR213 4.1 49.3 1.0 CB A:SER212 4.1 51.3 1.0 C A:TYR213 4.2 51.6 1.0 CD2 A:TYR305 4.6 44.8 1.0 O A:THR257 4.7 58.5 1.0 OH A:TYR251 4.8 55.1 1.0 O A:HOH686 5.0 54.7 1.0

Chlorine binding site 2 out of 2 in the The Crystal Structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with Ebselen


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 Ebselen within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:66.0 occ:1.00 OG B:SER212 3.2 43.5 1.0 N B:GLU214 3.3 51.2 1.0 N B:TYR213 3.4 47.4 1.0 OH B:TYR305 3.4 43.2 1.0 CB B:GLU214 3.6 51.4 0.4 CE2 B:TYR305 3.7 43.1 1.0 CB B:GLU214 3.7 56.9 0.6 O B:HOH534 3.8 48.9 1.0 CA B:SER212 3.8 45.7 1.0 CZ B:TYR305 3.9 42.9 1.0 C B:SER212 4.0 46.1 1.0 CG B:GLU214 4.0 62.0 0.6 CB B:SER212 4.0 45.5 1.0 CA B:GLU214 4.1 49.6 0.4 CA B:GLU214 4.1 51.4 0.6 O B:HOH608 4.2 54.4 1.0 CA B:TYR213 4.2 46.4 1.0 C B:TYR213 4.2 48.0 1.0 CB B:TYR213 4.3 49.5 1.0 OE1 B:GLU214 4.6 56.8 0.4 O B:THR257 4.7 46.5 1.0 OH B:TYR251 4.7 49.8 1.0 O B:HOH542 4.7 46.1 1.0 O B:HOH571 4.7 64.0 1.0 O B:HOH536 4.8 57.6 1.0 CD2 B:TYR305 4.8 45.0 1.0 O B:HOH604 4.8 68.5 1.0 CG B:GLU214 4.9 52.8 0.4

J.Osipiuk, C.Tesar, M.Endres, N.Maltseva, 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 Ebselen To Be Published.