Chlorine in PDB 7k0h: 1.70 A Resolution Structure of Sars-Cov 3CL Protease in Complex with A Deuterated GC376 Alpha-Ketoamide Analog (Compound 5)

All present enzymatic activity of 1.70 A Resolution Structure of Sars-Cov 3CL Protease in Complex with A Deuterated GC376 Alpha-Ketoamide Analog (Compound 5):
3.4.19.12; 3.4.22.69;

The structure of 1.70 A Resolution Structure of Sars-Cov 3CL Protease in Complex with A Deuterated GC376 Alpha-Ketoamide Analog (Compound 5), PDB code: 7k0h was solved by S.Lovell, M.M.Kashipathy, K.P.Battaile, S.D.Chamandi, H.N.Nguyen, Y.Kim, K.O.Chang, W.C.Groutas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.27 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.03, 98.975, 59.666, 90, 107.97, 90
R / Rfree (%)	17.4 / 21

The binding sites of Chlorine atom in the 1.70 A Resolution Structure of Sars-Cov 3CL Protease in Complex with A Deuterated GC376 Alpha-Ketoamide Analog (Compound 5) (pdb code 7k0h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 1.70 A Resolution Structure of Sars-Cov 3CL Protease in Complex with A Deuterated GC376 Alpha-Ketoamide Analog (Compound 5), PDB code: 7k0h:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 1.70 A Resolution Structure of Sars-Cov 3CL Protease in Complex with A Deuterated GC376 Alpha-Ketoamide Analog (Compound 5)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.70 A Resolution Structure of Sars-Cov 3CL Protease in Complex with A Deuterated GC376 Alpha-Ketoamide Analog (Compound 5) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:48.9 occ:1.00 OH A:TYR237 2.9 39.7 1.0 NZ A:LYS236 3.2 29.6 1.0 NE2 A:GLN273 3.3 39.9 1.0 CG A:GLN273 3.6 39.1 1.0 CE1 A:TYR237 3.6 35.0 1.0 CZ A:TYR237 3.7 39.0 1.0 CD A:GLN273 3.9 36.9 1.0 CD A:LYS236 4.2 29.6 1.0 CE A:LYS236 4.2 32.2 1.0 CB A:GLN273 4.5 40.5 1.0 CD1 A:TYR237 4.9 27.8 1.0 CG1 A:VAL233 5.0 24.9 1.0 OE1 A:GLN273 5.0 45.0 1.0 CE2 A:TYR237 5.0 37.6 1.0

Chlorine binding site 2 out of 2 in the 1.70 A Resolution Structure of Sars-Cov 3CL Protease in Complex with A Deuterated GC376 Alpha-Ketoamide Analog (Compound 5)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.70 A Resolution Structure of Sars-Cov 3CL Protease in Complex with A Deuterated GC376 Alpha-Ketoamide Analog (Compound 5) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:31.1 occ:1.00 O A:HOH531 3.0 29.2 1.0 O A:HOH609 3.1 29.8 1.0 OG1 A:THR190 3.1 29.6 1.0 CB A:THR190 3.6 29.6 1.0 CG2 A:THR190 4.0 28.3 1.0 CG A:GLN192 4.3 24.1 1.0 CD A:ARG188 4.4 31.7 1.0 O A:ALA191 4.6 30.3 1.0 CD A:GLN192 4.8 23.6 1.0 O A:HOH638 4.8 37.0 1.0 NE2 A:GLN192 5.0 26.4 1.0

C.S.Dampalla, J.Zheng, K.D.Perera, L.Y.R.Wong, D.K.Meyerholz, H.N.Nguyen, M.M.Kashipathy, K.P.Battaile, S.Lovell, Y.Kim, S.Perlman, W.C.Groutas, K.O.Chang. Postinfection Treatment with A Protease Inhibitor Increases Survival of Mice with A Fatal Sars-Cov-2 Infection Proceedings of the National V. 118 2021ACADEMY of Sciences.
DOI: 10.1073/PNAS.2101555118