Chlorine in PDB 8uea: Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29, PDB code: 8uea was solved by F.Forouhar, H.Liu, A.Zack, S.Iketani, A.Williams, D.R.Vaz, D.L.Habashi, K.Choi, S.J.Resnick, A.Chavez, D.D.Ho, B.R.Stockwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.79 / 1.94
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	95.74, 81.952, 54.472, 90, 116.99, 90
R / Rfree (%)	16.9 / 20.5

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29 (pdb code 8uea). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29, PDB code: 8uea:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:44.5 occ:1.00 CL1 A:WDQ401 0.0 44.5 1.0 C6 A:WDQ401 1.7 41.1 1.0 C7 A:WDQ401 2.7 40.3 1.0 C5 A:WDQ401 2.7 41.6 1.0 C4 A:WDQ401 3.1 38.0 1.0 C18 A:WDQ401 3.3 48.3 1.0 C19 A:WDQ401 3.4 49.9 1.0 C3 A:WDQ401 3.6 36.1 1.0 CA A:GLN189 3.8 43.6 1.0 SD A:MET165 3.8 44.2 1.0 O A:HOH524 3.8 47.9 1.0 C8 A:WDQ401 3.9 56.9 1.0 O A:ARG188 4.0 39.2 1.0 C10 A:WDQ401 4.0 44.0 1.0 CB A:MET165 4.1 38.7 1.0 O A:GLU166 4.1 32.3 1.0 N3 A:WDQ401 4.2 39.2 1.0 CG A:GLN189 4.2 44.8 1.0 C11 A:WDQ401 4.3 40.9 1.0 O A:THR190 4.3 40.1 1.0 CB A:GLN189 4.4 43.8 1.0 C9 A:WDQ401 4.5 48.7 1.0 C17 A:WDQ401 4.5 57.7 1.0 N A:THR190 4.5 46.0 1.0 C A:GLN189 4.6 49.3 1.0 C A:ARG188 4.6 41.0 1.0 CG A:MET165 4.6 35.3 1.0 N A:GLN189 4.6 39.2 1.0 C14 A:WDQ401 4.6 51.3 1.0 N2 A:WDQ401 4.9 35.1 1.0 F1 A:WDQ401 5.0 49.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:80.5 occ:1.00 CL2 A:WDQ401 0.0 80.5 1.0 C8 A:WDQ401 1.7 56.9 1.0 C7 A:WDQ401 2.7 40.3 1.0 C9 A:WDQ401 2.7 48.7 1.0 ND1 A:HIS41 3.3 42.9 1.0 C A:ASP187 3.4 35.8 1.0 CE A:MET49 3.5 69.5 1.0 CB A:ASP187 3.5 32.6 1.0 CA A:ASP187 3.5 31.4 1.0 CG A:HIS41 3.7 41.2 1.0 O A:ASP187 3.7 34.0 1.0 N A:ARG188 3.8 32.1 1.0 CB A:HIS41 3.9 39.6 1.0 CE1 A:HIS41 4.0 41.3 1.0 C6 A:WDQ401 4.0 41.1 1.0 C10 A:WDQ401 4.0 44.0 1.0 CA A:ARG188 4.2 37.8 1.0 CD2 A:HIS41 4.4 43.9 1.0 OH A:TYR54 4.4 41.1 1.0 C A:ARG188 4.4 41.0 1.0 SD A:MET49 4.5 71.2 1.0 C5 A:WDQ401 4.5 41.6 1.0 O A:HOH581 4.5 31.9 1.0 O A:HIS164 4.5 35.9 1.0 NE2 A:HIS41 4.5 39.5 1.0 O A:ARG188 4.7 39.2 1.0 CG A:ASP187 4.8 37.0 1.0 N A:GLN189 4.9 39.2 1.0 CB A:MET165 4.9 38.7 1.0 N A:ASP187 5.0 31.3 1.0 SD A:MET165 5.0 44.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:75.4 occ:1.00 O A:HOH527 3.4 38.9 1.0 O A:HOH559 4.0 33.6 1.0 NH2 A:ARG40 4.1 35.8 1.0 O A:HOH589 4.3 32.6 1.0 SG A:CYS85 4.3 31.4 1.0 O A:HOH604 4.4 52.0 1.0 O A:HOH603 4.5 30.4 1.0 O A:HOH550 4.6 41.5 1.0 O A:HOH562 4.6 30.5 1.0 CA A:ASN84 4.6 30.2 1.0 CZ A:ARG40 4.7 36.2 1.0 C A:ASN84 4.7 37.4 1.0 NH1 A:ARG40 4.7 34.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:85.1 occ:1.00 O A:HOH654 3.0 91.9 1.0 N A:ASN63 3.3 55.9 1.0 CB A:ASN63 3.3 59.0 1.0 O A:HOH679 3.5 81.6 1.0 ND2 A:ASN63 3.9 56.2 1.0 CA A:ASN63 3.9 55.6 1.0 CG A:ASN63 3.9 60.4 1.0 O A:HOH650 4.1 73.7 1.0 ND1 A:HIS64 4.1 71.3 1.0 N A:HIS64 4.1 53.3 1.0 CB A:SER62 4.1 46.5 1.0 C A:SER62 4.2 55.8 1.0 CA A:SER62 4.4 45.4 1.0 C A:ASN63 4.5 59.1 1.0 OD1 A:ASN63 4.8 58.6 1.0 CE1 A:HIS64 4.8 69.7 1.0

H.Liu, A.Zack, F.Forouhar, S.Iketani, A.Williams, D.R.Vaz, D.L.Habashi, K.Choi, S.J.Resnick, A.Chavez, D.D.Ho, B.R.Stockwell. Development of Small Molecule Non-Covalent Coronavirus 3CL Protease Inhibitors From Dna-Encoded Chemical Library Screening To Be Published.