Chlorine in PDB 7rw0: Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI27

The structure of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI27, PDB code: 7rw0 was solved by K.Yang, W.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.26 / 1.85
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	54.444, 80.809, 85.98, 90, 97.4, 90
R / Rfree (%)	22.2 / 25.3

The binding sites of Chlorine atom in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI27 (pdb code 7rw0). 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 Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI27, PDB code: 7rw0:

Chlorine binding site 1 out of 1 in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI27


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI27 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:70.3 occ:1.00 CL7 A:7YZ401 0.0 70.3 1.0 C3 A:7YZ401 1.8 49.3 1.0 C4 A:7YZ401 2.7 51.5 1.0 C2 A:7YZ401 2.8 48.2 1.0 CG A:PRO168 3.6 33.2 1.0 C5 A:7YZ401 4.0 49.5 1.0 C1 A:7YZ401 4.1 45.6 1.0 CB A:PRO168 4.5 28.9 1.0 C6 A:7YZ401 4.6 47.2 1.0 CD A:PRO168 4.8 31.2 1.0 O A:HOH583 5.0 43.2 1.0

Y.Ma, K.S.Yang, Z.Z.Geng, Y.R.Alugubelli, N.Shaabani, E.C.Vatansever, X.R.Ma, C.C.Cho, K.Khatua, J.Xiao, L.R.Blankenship, G.Yu, B.Sankaran, P.Li, R.Allen, H.Ji, S.Xu, W.R.Liu. A Multi-Pronged Evaluation of Aldehyde-Based Tripeptidyl Main Protease Inhibitors As Sars-Cov-2 Antivirals. Eur.J.Med.Chem. V. 240 14570 2022.
ISSN: ISSN 0223-5234
PubMed: 35779291
DOI: 10.1016/J.EJMECH.2022.114570