Chlorine in PDB 7rm2: Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Mcule-Csr-494190-S1

All present enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Mcule-Csr-494190-S1:
3.4.22.69;

The structure of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Mcule-Csr-494190-S1, PDB code: 7rm2 was solved by A.Kovalevsky, D.W.Kneller, L.Coates, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.09 / 2.00
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	52.403, 81.889, 91.706, 90, 95.37, 90
R / Rfree (%)	16.6 / 19

The binding sites of Chlorine atom in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Mcule-Csr-494190-S1 (pdb code 7rm2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Mcule-Csr-494190-S1, PDB code: 7rm2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Mcule-Csr-494190-S1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Mcule-Csr-494190-S1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:38.6 occ:1.00 CL24 A:5YJ401 0.0 38.6 1.0 C14 A:5YJ401 1.8 37.2 1.0 C15 A:5YJ401 2.7 35.1 1.0 C13 A:5YJ401 2.7 36.4 1.0 C23 A:5YJ401 3.0 37.4 1.0 SG A:CYS44 3.4 51.9 0.3 CB A:CYS44 3.5 41.7 0.7 CG A:MET49 3.7 79.0 1.0 CB A:CYS44 3.7 41.6 0.3 O A:HOH562 3.9 36.2 1.0 O A:HIS41 3.9 31.7 1.0 C12 A:5YJ401 4.0 36.9 1.0 C10 A:5YJ401 4.0 34.9 1.0 CB A:HIS41 4.2 27.3 1.0 SG A:CYS44 4.4 39.6 0.7 CB A:MET49 4.4 68.4 1.0 SD A:MET49 4.4 92.7 1.0 C A:CYS44 4.5 47.2 0.3 C11 A:5YJ401 4.5 35.1 1.0 O A:CYS44 4.6 46.6 0.3 CA A:MET49 4.6 66.0 1.0 CG A:HIS41 4.6 31.1 1.0 CA A:CYS44 4.7 42.6 0.3 O A:THR45 4.7 70.2 1.0 CA A:CYS44 4.7 42.3 0.7 ND1 A:HIS41 4.7 29.6 1.0 C A:CYS44 4.7 47.2 0.7 O A:CYS44 4.8 46.8 0.7 CG A:GLN189 4.8 57.9 1.0 C A:HIS41 4.8 29.5 1.0 CA A:HIS41 5.0 29.0 1.0

Chlorine binding site 2 out of 2 in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Mcule-Csr-494190-S1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Mcule-Csr-494190-S1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:34.5 occ:1.00 CL25 A:5YJ401 0.0 34.5 1.0 C12 A:5YJ401 1.8 36.9 1.0 C11 A:5YJ401 2.7 35.1 1.0 C13 A:5YJ401 2.7 36.4 1.0 C23 A:5YJ401 3.1 37.4 1.0 C A:ASP187 3.5 32.4 1.0 N A:ARG188 3.5 31.6 1.0 CA A:ASP187 3.6 26.6 1.0 C A:ARG188 3.9 49.1 1.0 SD A:MET165 3.9 32.8 1.0 O A:ASP187 3.9 30.9 1.0 C14 A:5YJ401 4.0 37.2 1.0 CB A:ASP187 4.0 23.9 1.0 O A:ARG188 4.0 46.2 1.0 C10 A:5YJ401 4.0 34.9 1.0 CA A:ARG188 4.1 43.3 1.0 N A:GLN189 4.2 58.9 1.0 CD2 A:HIS41 4.2 28.1 1.0 NE2 A:GLN189 4.3 59.7 1.0 CG A:GLN189 4.3 57.9 1.0 CB A:MET165 4.4 22.1 1.0 C15 A:5YJ401 4.5 35.1 1.0 CA A:GLN189 4.7 59.5 1.0 CG A:HIS41 4.7 31.1 1.0 CD A:GLN189 4.7 68.7 1.0 O A:VAL186 4.7 23.9 1.0 CG A:MET165 4.9 22.3 1.0 N A:ASP187 4.9 25.9 1.0 NE2 A:HIS41 4.9 28.4 1.0 CB A:HIS41 4.9 27.3 1.0

D.W.Kneller, H.Li, S.Galanie, G.Phillips, A.Labbe, K.L.Weiss, Q.Zhang, M.A.Arnould, A.Clyde, H.Ma, A.Ramanathan, C.B.Jonsson, M.S.Head, L.Coates, J.M.Louis, P.V.Bonnesen, A.Kovalevsky. Structural, Electronic, and Electrostatic Determinants For Inhibitor Binding to Subsites S1 and S2 in Sars-Cov-2 Main Protease. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34705466
DOI: 10.1021/ACS.JMEDCHEM.1C01475