Chlorine in PDB 9bo2: Crystal Structure of A173V/L50F Sars-Cov-2 Main Protease in Complex with Compound MPRO61

All present enzymatic activity of Crystal Structure of A173V/L50F Sars-Cov-2 Main Protease in Complex with Compound MPRO61:
3.4.22.69;

The structure of Crystal Structure of A173V/L50F Sars-Cov-2 Main Protease in Complex with Compound MPRO61, PDB code: 9bo2 was solved by C.Papini, J.Kenneson, C.H.Zhang, W.L.Jorgensen, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.16 / 1.91
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.843, 54.332, 44.744, 90, 101.29, 90
R / Rfree (%)	20.4 / 24.4

The structure of Crystal Structure of A173V/L50F Sars-Cov-2 Main Protease in Complex with Compound MPRO61 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of A173V/L50F Sars-Cov-2 Main Protease in Complex with Compound MPRO61 (pdb code 9bo2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of A173V/L50F Sars-Cov-2 Main Protease in Complex with Compound MPRO61, PDB code: 9bo2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of A173V/L50F Sars-Cov-2 Main Protease in Complex with Compound MPRO61


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 A173V/L50F Sars-Cov-2 Main Protease in Complex with Compound MPRO61 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:32.0 occ:1.00 CL1 A:XEK401 0.0 32.0 1.0 C5 A:XEK401 1.8 32.7 1.0 C6 A:XEK401 2.7 33.6 1.0 C4 A:XEK401 2.8 30.5 1.0 F1 A:XEK401 2.9 33.9 1.0 H1 A:XEK401 2.9 36.6 1.0 O A:ASP187 3.3 26.5 1.0 C A:ASP187 3.5 26.9 1.0 CB A:ASP187 3.7 21.7 1.0 CB A:HIS41 3.8 24.6 1.0 OH A:TYR54 3.8 25.2 1.0 CA A:ASP187 3.8 23.5 1.0 ND1 A:HIS41 3.9 25.0 1.0 CG A:HIS41 3.9 24.5 1.0 CG A:MET49 4.0 42.1 1.0 SD A:MET49 4.0 53.5 1.0 C7 A:XEK401 4.0 34.9 1.0 C3 A:XEK401 4.1 31.2 1.0 SD A:MET165 4.1 30.1 1.0 N A:ARG188 4.2 27.1 1.0 CG A:MET165 4.3 26.7 1.0 C15 A:XEK401 4.6 31.2 1.0 CA A:ARG188 4.6 30.6 1.0 CE1 A:HIS41 4.7 25.8 1.0 CD2 A:HIS41 4.7 24.9 1.0 CG A:ASP187 4.8 25.7 1.0 O A:HOH559 4.9 20.4 1.0 C A:ARG188 5.0 31.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of A173V/L50F Sars-Cov-2 Main Protease in Complex with Compound MPRO61


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 A173V/L50F Sars-Cov-2 Main Protease in Complex with Compound MPRO61 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:52.9 occ:1.00 CL2 A:XEK401 0.0 52.9 1.0 C14 A:XEK401 1.8 35.3 1.0 H2 A:XEK401 2.6 41.8 1.0 C13 A:XEK401 2.7 36.5 1.0 C9 A:XEK401 2.8 38.8 1.0 H7 A:XEK401 2.9 43.8 1.0 NE2 A:GLN192 3.0 27.6 1.0 C8 A:XEK401 3.1 34.8 1.0 CD2 A:LEU167 3.4 31.7 1.0 CD A:GLN192 3.5 32.0 1.0 CG A:GLN192 3.7 30.4 1.0 O A:ARG188 3.8 28.5 1.0 O A:THR190 3.8 28.5 1.0 H3 A:XEK401 3.9 41.8 1.0 O2 A:XEK401 4.0 37.1 1.0 C12 A:XEK401 4.0 34.5 1.0 C10 A:XEK401 4.1 36.8 1.0 CE A:MET165 4.2 21.9 1.0 SD A:MET165 4.2 30.1 1.0 OE1 A:GLN192 4.5 30.4 1.0 C11 A:XEK401 4.6 36.6 1.0 CD A:PRO168 4.6 27.7 1.0 N A:THR190 4.7 33.4 1.0 CA A:LEU167 4.8 23.2 1.0 F1 A:XEK401 4.8 33.9 1.0 CG A:LEU167 4.8 23.4 1.0 CA A:GLN189 4.8 33.1 1.0 C7 A:XEK401 4.8 34.9 1.0 C A:ARG188 4.9 31.1 1.0 H6 A:XEK401 4.9 41.4 1.0 H4 A:XEK401 4.9 44.2 1.0 C A:THR190 5.0 31.9 1.0 O A:GLU166 5.0 22.8 1.0

J.R.Kenneson, C.Papini, S.Tang, K.Huynh, C.H.Zhang, W.L.Jorgensen, K.S.Anderson. Exploring Possible Drug-Resistant Variants of Sars-Cov-2 Main Protease (Mpro) with Noncovalent Preclinical Candidate, MPRO61 Acs Bio Med Chem Au 2025.
ISSN: ESSN 2694-2437
DOI: 10.1021/ACSBIOMEDCHEMAU.4C00109