Chlorine in PDB 9gmq: Crystal Structure of the Mpro of Sars Cov-2 in Complex with the Mg-87 Inhibitor

All present enzymatic activity of Crystal Structure of the Mpro of Sars Cov-2 in Complex with the Mg-87 Inhibitor:
3.4.22.69;

The structure of Crystal Structure of the Mpro of Sars Cov-2 in Complex with the Mg-87 Inhibitor, PDB code: 9gmq was solved by H.El Kilani, R.Hilgenfeld, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.97 / 2.19
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.941, 63.773, 103.513, 90, 91.25, 90
R / Rfree (%)	16.6 / 21.8

The binding sites of Chlorine atom in the Crystal Structure of the Mpro of Sars Cov-2 in Complex with the Mg-87 Inhibitor (pdb code 9gmq). 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 the Mpro of Sars Cov-2 in Complex with the Mg-87 Inhibitor, PDB code: 9gmq:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Mpro of Sars Cov-2 in Complex with the Mg-87 Inhibitor


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 the Mpro of Sars Cov-2 in Complex with the Mg-87 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:43.4 occ:1.00 N B:ALA285 3.2 23.5 1.0 N A:ALA285 3.5 19.4 1.0 OG B:SER284 3.5 30.1 1.0 CG A:LEU286 3.7 32.6 1.0 N B:LEU286 3.8 23.6 1.0 OG A:SER284 3.8 27.5 1.0 N A:LEU286 3.9 22.2 1.0 CA B:ALA285 4.0 23.3 1.0 CB A:ALA285 4.0 21.9 1.0 CB B:ALA285 4.1 23.8 1.0 CA A:ALA285 4.1 20.5 1.0 CA B:SER284 4.1 20.9 1.0 CD2 A:LEU286 4.1 36.8 1.0 C B:ALA285 4.2 24.0 1.0 C B:SER284 4.2 21.7 1.0 CD1 A:LEU286 4.2 38.4 1.0 C A:ALA285 4.3 21.3 1.0 CB B:SER284 4.3 24.3 1.0 CG B:LEU286 4.4 34.9 1.0 CB B:LEU286 4.4 26.8 1.0 C A:SER284 4.4 20.0 1.0 CA A:SER284 4.4 20.9 1.0 CD1 B:LEU286 4.6 35.2 1.0 CA B:LEU286 4.7 23.7 1.0 CB A:SER284 4.7 21.3 1.0 CB A:LEU286 4.8 29.4 1.0 CA A:LEU286 4.9 25.0 1.0

R.K.Akula, H.El Kilani, A.Metzen, J.Roske, K.Zhang, M.Gohl, N.Arisetti, G.P.Marsh, H.J.Maple, M.S.Cooper, B.Karadogan, D.Jochmans, J.Neyts, K.Rox, R.Hilgenfeld, M.Bronstrup. Structure-Based Optimization of Pyridone Alpha-Ketoamides As Inhibitors of the Sars-Cov-2 Main Protease. J.Med.Chem. 2025.
ISSN: ISSN 0022-2623
PubMed: 39817813
DOI: 10.1021/ACS.JMEDCHEM.4C02172