Chlorine in PDB 9bo0: Crystal Structure of T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61

All present enzymatic activity of Crystal Structure of T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61:
3.4.22.69;

The structure of Crystal Structure of T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61, PDB code: 9bo0 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)	56.76 / 2.16
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.76, 100.124, 103.908, 90, 90, 90
R / Rfree (%)	21.9 / 25.1

The structure of Crystal Structure of T21I 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 T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61 (pdb code 9bo0). 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 T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61, PDB code: 9bo0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of T21I 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 T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:60.5 occ:1.00 CL1 A:XEK401 0.0 60.5 1.0 C5 A:XEK401 1.8 52.5 1.0 C4 A:XEK401 2.7 47.3 1.0 C6 A:XEK401 2.8 57.0 1.0 F1 A:XEK401 3.0 51.2 1.0 CE A:MET49 3.3 52.7 1.0 CA A:ASP187 3.7 33.0 1.0 CB A:ASP187 3.7 33.1 1.0 ND1 A:HIS41 3.7 40.1 1.0 C A:ASP187 3.8 36.4 1.0 CG A:HIS41 4.0 31.9 1.0 C3 A:XEK401 4.0 46.6 1.0 C7 A:XEK401 4.1 59.5 1.0 CE A:MET165 4.1 49.0 1.0 O A:ASP187 4.1 31.7 1.0 CB A:HIS41 4.2 34.6 1.0 CE1 A:HIS41 4.2 37.0 1.0 N A:ARG188 4.3 32.3 1.0 O A:HIS164 4.4 36.3 1.0 CB A:MET165 4.5 30.3 1.0 C15 A:XEK401 4.6 51.2 1.0 CD2 A:HIS41 4.6 38.7 1.0 SD A:MET49 4.7 60.4 1.0 SD A:MET165 4.7 43.4 1.0 NE2 A:HIS41 4.8 39.9 1.0 OH A:TYR54 4.8 39.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of T21I 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 T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:69.9 occ:1.00 CL2 A:XEK401 0.0 69.9 1.0 C14 A:XEK401 1.8 71.7 1.0 C13 A:XEK401 2.7 73.0 1.0 C9 A:XEK401 2.8 69.5 1.0 C8 A:XEK401 3.1 68.7 1.0 CE A:MET165 3.4 49.0 1.0 NE2 A:GLN192 3.6 40.1 1.0 O A:THR190 3.9 51.9 1.0 O2 A:XEK401 3.9 67.5 1.0 O A:ARG188 3.9 39.3 1.0 C12 A:XEK401 4.0 75.0 1.0 C10 A:XEK401 4.1 71.1 1.0 CD2 A:LEU167 4.3 37.9 1.0 F1 A:XEK401 4.3 51.2 1.0 CB A:GLN192 4.5 42.5 1.0 CD A:GLN192 4.6 45.2 1.0 C11 A:XEK401 4.6 76.8 1.0 O A:GLU166 4.6 36.5 1.0 C7 A:XEK401 4.6 59.5 1.0 CA A:GLN189 4.7 51.1 1.0 CG A:GLN192 4.7 48.1 1.0 C6 A:XEK401 4.8 57.0 1.0 SD A:MET165 4.8 43.4 1.0 CD A:PRO168 4.8 52.9 1.0 C A:GLN189 4.8 50.9 1.0 N A:GLN192 5.0 54.2 1.0 C A:ARG188 5.0 42.7 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