Chlorine in PDB 7xq6: The Complex Structure of Mutant Mpro with Inhibitor

All present enzymatic activity of The Complex Structure of Mutant Mpro with Inhibitor:
3.4.22.69;

The structure of The Complex Structure of Mutant Mpro with Inhibitor, PDB code: 7xq6 was solved by P.Sahoo, D.R.Lenka, A.Kumar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.59 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	112.738, 54.536, 44.92, 90, 100.55, 90
R / Rfree (%)	18.8 / 23.3

The binding sites of Chlorine atom in the The Complex Structure of Mutant Mpro with Inhibitor (pdb code 7xq6). 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 The Complex Structure of Mutant Mpro with Inhibitor, PDB code: 7xq6:

Chlorine binding site 1 out of 1 in the The Complex Structure of Mutant Mpro with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Complex Structure of Mutant Mpro with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:38.3 occ:1.00 O A:ASP263 2.6 23.0 1.0 OD1 A:ASN221 2.7 26.4 1.0 O A:PHE223 2.8 38.5 1.0 O A:HOH528 2.8 32.9 1.0 O A:ASN221 2.9 32.8 1.0 OG A:SER267 3.1 33.5 1.0 C A:ASP263 3.5 25.4 1.0 C A:ASN221 3.6 39.5 1.0 CG A:ASN221 3.7 23.5 1.0 N A:SER267 3.8 21.9 1.0 C A:PHE223 3.9 37.8 1.0 CB A:ALA266 3.9 25.1 1.0 CA A:ASP263 3.9 28.0 1.0 N A:PHE223 4.0 36.9 1.0 N A:ASN221 4.1 32.8 1.0 CB A:ASP263 4.1 31.1 1.0 CB A:SER267 4.2 28.6 1.0 C A:ARG222 4.3 36.4 1.0 CA A:ASN221 4.3 31.7 1.0 CA A:SER267 4.4 23.3 1.0 C A:ALA266 4.4 26.8 1.0 N A:ARG222 4.4 39.0 1.0 ND2 A:ASN221 4.5 32.5 1.0 CA A:PHE223 4.5 35.5 1.0 N A:MET264 4.6 22.2 1.0 CA A:ARG222 4.6 39.1 1.0 CB A:ASN221 4.6 30.5 1.0 CA A:ALA266 4.6 26.3 1.0 CG A:ASP263 4.7 43.6 1.0 O A:ARG222 4.8 40.1 1.0 N A:ALA266 4.9 24.4 1.0 N A:THR224 4.9 34.1 1.0 CA A:MET264 4.9 21.1 1.0

P.Sahoo, D.R.Lenka, M.Batabyal, P.K.Pain, S.Kumar, D.Manna, A.Kumar. Detailed Insights Into the Inhibitory Mechanism of New Ebselen Derivatives Against Main Protease (M Pro ) of Severe Acute Respiratory Syndrome Coronavirus-2 (Sars-Cov-2). Acs Pharmacol Transl Sci V. 6 171 2023.
ISSN: ESSN 2575-910
PubMed: 36650888
DOI: 10.1021/ACSPTSCI.2C00203