Chlorine in PDB 9bo1: Crystal Structure of T190I Sars-Cov-2 Main Protease in Complex with Compound MPRO61

All present enzymatic activity of Crystal Structure of T190I Sars-Cov-2 Main Protease in Complex with Compound MPRO61:
3.4.22.69;

The structure of Crystal Structure of T190I Sars-Cov-2 Main Protease in Complex with Compound MPRO61, PDB code: 9bo1 was solved by C.Papini, 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)	52.07 / 1.96
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.006, 100.111, 104.136, 90, 90, 90
R / Rfree (%)	20.7 / 24.8

The structure of Crystal Structure of T190I 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 T190I Sars-Cov-2 Main Protease in Complex with Compound MPRO61 (pdb code 9bo1). 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 T190I Sars-Cov-2 Main Protease in Complex with Compound MPRO61, PDB code: 9bo1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of T190I 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 T190I Sars-Cov-2 Main Protease in Complex with Compound MPRO61 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:44.0 occ:1.00 CL1 A:XEK401 0.0 44.0 1.0 C5 A:XEK401 1.8 36.0 1.0 C6 A:XEK401 2.7 31.1 1.0 C4 A:XEK401 2.8 28.2 1.0 F1 A:XEK401 2.9 36.2 1.0 CD2 A:HIS41 3.5 24.6 1.0 CG A:HIS41 3.6 23.7 1.0 CB A:HIS41 3.6 23.9 1.0 C A:ASP187 3.7 28.6 1.0 CB A:ASP187 3.7 22.1 1.0 O A:ASP187 3.7 22.3 1.0 CA A:ASP187 3.8 23.0 1.0 C7 A:XEK401 4.0 36.2 1.0 OH A:TYR54 4.0 25.9 1.0 C3 A:XEK401 4.1 31.2 1.0 N A:ARG188 4.2 28.6 1.0 NE2 A:HIS41 4.3 20.6 1.0 ND1 A:HIS41 4.4 25.9 1.0 CA A:ARG188 4.5 29.2 1.0 C15 A:XEK401 4.6 34.8 1.0 CE1 A:HIS41 4.8 25.1 1.0 O A:HOH624 4.8 21.3 1.0 CG A:ASP187 4.9 21.2 1.0 SD A:MET165 4.9 34.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of T190I 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 T190I Sars-Cov-2 Main Protease in Complex with Compound MPRO61 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:55.6 occ:1.00 CL2 A:XEK401 0.0 55.6 1.0 C14 A:XEK401 1.8 41.5 1.0 C9 A:XEK401 2.8 44.6 1.0 C13 A:XEK401 2.8 41.5 1.0 C8 A:XEK401 3.0 41.5 1.0 O2 A:XEK401 3.2 41.6 1.0 NE2 A:GLN192 3.4 29.8 1.0 CD2 A:LEU167 3.6 32.4 1.0 SD A:MET165 3.9 34.4 1.0 C10 A:XEK401 4.0 45.3 1.0 C12 A:XEK401 4.1 41.8 1.0 CD A:GLN192 4.1 31.2 1.0 CG A:GLN192 4.1 36.4 1.0 C7 A:XEK401 4.2 36.2 1.0 CE A:MET165 4.4 23.0 1.0 O A:ARG188 4.4 27.9 1.0 O A:GLU166 4.4 27.1 1.0 CA A:LEU167 4.5 28.9 1.0 CD A:PRO168 4.5 35.9 1.0 C11 A:XEK401 4.6 42.6 1.0 O A:ILE190 4.6 34.6 1.0 F1 A:XEK401 4.6 36.2 1.0 CG A:MET165 4.6 24.3 1.0 CG A:LEU167 4.7 31.9 1.0 C6 A:XEK401 4.8 31.1 1.0 CB A:MET165 5.0 22.8 1.0 C A:GLU166 5.0 28.8 1.0 CB A:LEU167 5.0 30.1 1.0 N A:LEU167 5.0 28.6 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