Chlorine in PDB 7au4: Crystal Structure of Sars-Cov-2 Main Protease (NSP5) in Complex with Compound 3

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease (NSP5) in Complex with Compound 3:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 Main Protease (NSP5) in Complex with Compound 3, PDB code: 7au4 was solved by V.O.Talibov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.86 / 1.82
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.828, 53.227, 44.59, 90, 102.44, 90
R / Rfree (%)	17.5 / 21.4

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease (NSP5) in Complex with Compound 3 (pdb code 7au4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Sars-Cov-2 Main Protease (NSP5) in Complex with Compound 3, PDB code: 7au4:

Chlorine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 Main Protease (NSP5) in Complex with Compound 3


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 Main Protease (NSP5) in Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:69.8 occ:1.00 CL1 A:RY5403 0.0 69.8 1.0 C1 A:RY5403 1.7 58.7 1.0 C2 A:RY5403 2.7 45.5 1.0 C15 A:RY5403 2.7 55.2 1.0 CE A:MET49 3.0 51.8 1.0 N A:ARG188 3.4 38.8 1.0 C A:ARG188 3.4 50.5 1.0 CA A:ARG188 3.5 50.2 1.0 C A:ASP187 3.6 38.1 1.0 O A:ARG188 3.7 42.7 1.0 N A:GLN189 3.7 45.8 1.0 C5 A:RY5403 4.0 58.6 1.0 C3 A:RY5403 4.0 46.3 1.0 CA A:ASP187 4.0 30.9 1.0 SD A:MET165 4.0 56.2 1.0 O A:ASP187 4.1 35.5 1.0 CA A:GLN189 4.4 53.1 1.0 CB A:MET165 4.5 37.7 1.0 C4 A:RY5403 4.5 44.1 1.0 CB A:ASP187 4.5 27.0 1.0 SD A:MET49 4.7 68.5 1.0 CB A:GLN189 4.8 55.8 1.0 CG A:MET165 4.9 37.1 1.0 CB A:MET49 4.9 58.1 1.0 O A:VAL186 5.0 37.2 1.0

A.Luttens, H.Gullberg, E.Abdurakhmanov, D.D.Vo, D.Akaberi, V.O.Talibov, N.Nekhotiaeva, L.Vangeel, S.De Jonghe, D.Jochmans, J.Krambrich, A.Tas, B.Lundgren, Y.Gravenfors, A.J.Craig, Y.Atilaw, A.Sandstrom, L.W.K.Moodie, A.Lundkvist, M.J.Van Hemert, J.Neyts, J.Lennerstrand, J.Kihlberg, K.Sandberg, U.H.Danielson, J.Carlsson. Ultralarge Virtual Screening Identifies Sars-Cov-2 Main Protease Inhibitors with Broad-Spectrum Activity Against Coronaviruses. J.Am.Chem.Soc. V. 144 2905 2022.
ISSN: ESSN 1520-5126
PubMed: 35142215
DOI: 10.1021/JACS.1C08402