Chlorine in PDB 7m8x: Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 6

All present enzymatic activity of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 6:
3.4.22.69;

The structure of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 6, PDB code: 7m8x was solved by M.G.Deshmukh, J.A.Ippolito, E.A.Stone, 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)	48.65 / 1.74
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.766, 81.27, 54.519, 90, 116.83, 90
R / Rfree (%)	22.9 / 27.3

The binding sites of Chlorine atom in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 6 (pdb code 7m8x). 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 Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 6, PDB code: 7m8x:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 6


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 Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:37.6 occ:1.00 CL1 A:YTJ401 0.0 37.6 1.0 C20 A:YTJ401 1.8 37.1 1.0 C21 A:YTJ401 2.7 33.2 1.0 C19 A:YTJ401 2.8 31.7 1.0 H12 A:YTJ401 2.8 39.8 1.0 H11 A:YTJ401 2.9 38.1 1.0 C A:ASP187 3.4 34.2 1.0 O A:ASP187 3.5 33.6 1.0 CB A:ASP187 3.7 30.2 1.0 CA A:ASP187 3.7 26.7 1.0 CB A:HIS41 3.7 28.5 1.0 ND1 A:HIS41 3.8 30.4 1.0 SD A:MET49 3.8 61.7 1.0 N A:ARG188 3.8 31.0 1.0 CG A:HIS41 3.9 30.9 1.0 OH A:TYR54 4.0 32.9 1.0 C22 A:YTJ401 4.0 36.4 1.0 C18 A:YTJ401 4.0 29.6 1.0 CE A:MET49 4.2 45.3 1.0 CA A:ARG188 4.3 40.3 1.0 SD A:MET165 4.5 32.8 1.0 C26 A:YTJ401 4.6 33.1 1.0 C A:ARG188 4.6 38.6 1.0 CG A:MET165 4.6 31.1 1.0 CE1 A:HIS41 4.6 27.9 1.0 CD2 A:HIS41 4.8 30.5 1.0 N A:GLN189 4.8 41.2 1.0 CG A:ASP187 4.9 30.3 1.0 O A:HOH551 4.9 26.5 1.0

M.G.Deshmukh, J.A.Ippolito, C.-H.Zhang, E.A.Stone, R.A.Reilly, S.J.Miller, W.L.Jorgensen, K.S.Anderson. Structure-Guided Design of A Perampanel-Derived Pharmacophore Targeting the Sars-Cov-2 Main Protease Structure 2021.
ISSN: ISSN 0969-2126
DOI: 10.1016/J.STR.2021.06.002