Fluorine in PDB 7m02: Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 17C

All present enzymatic activity of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 17C:
3.4.22.69;

The structure of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 17C, PDB code: 7m02 was solved by S.Lovell, M.M.Kashipathy, K.P.Battaile, S.D.Chamandi, A.D.Rathnayake, Y.Kim, K.D.Perera, A.R.M.Jesri, H.N.Nguyen, M.A.Baird, M.J.Miller, W.C.Groutas, K.O.Chang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.90 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.926, 98.523, 58.385, 90, 107.33, 90
R / Rfree (%)	18.1 / 24.1

The binding sites of Fluorine atom in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 17C (pdb code 7m02). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 17C, PDB code: 7m02:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 17C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 17C within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:42.3 occ:0.50 F26 A:YL7401 0.0 42.3 0.5 F26 A:YKY402 0.1 42.3 0.5 C25 A:YL7401 1.3 49.4 0.5 C25 A:YKY402 1.3 49.3 0.5 C27 A:YKY402 2.3 48.0 0.5 C24 A:YL7401 2.4 42.7 0.5 C27 A:YL7401 2.4 48.1 0.5 C24 A:YKY402 2.4 42.7 0.5 C23 A:YL7401 2.9 47.4 0.5 C23 A:YKY402 2.9 47.4 0.5 O A:GLU166 3.4 38.3 1.0 C30 A:YL7401 3.6 50.7 0.5 C28 A:YKY402 3.6 49.1 0.5 C28 A:YL7401 3.6 49.1 0.5 C30 A:YKY402 3.6 50.7 0.5 N A:PRO168 3.7 34.9 1.0 C A:LEU167 3.7 40.3 1.0 CD A:PRO168 3.8 40.1 1.0 O22 A:YKY402 3.8 41.3 0.5 O22 A:YL7401 3.8 41.2 0.5 O A:HOH526 3.8 36.5 1.0 CG A:PRO168 4.0 44.6 1.0 C A:GLU166 4.0 31.0 1.0 CA A:PRO168 4.1 41.6 1.0 CA A:LEU167 4.1 27.1 1.0 C29 A:YL7401 4.1 45.8 0.5 C29 A:YKY402 4.1 45.8 0.5 O A:LEU167 4.1 36.8 1.0 N A:LEU167 4.4 27.8 1.0 CB A:PRO168 4.6 38.4 1.0 C02 A:YL7401 4.9 40.8 0.5 C02 A:YKY402 4.9 40.8 0.5 CB A:GLU166 4.9 30.8 1.0

Fluorine binding site 2 out of 2 in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 17C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 17C within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:42.3 occ:0.50 F26 A:YKY402 0.0 42.3 0.5 F26 A:YL7401 0.1 42.3 0.5 C25 A:YL7401 1.3 49.4 0.5 C25 A:YKY402 1.3 49.3 0.5 C24 A:YL7401 2.3 42.7 0.5 C24 A:YKY402 2.4 42.7 0.5 C27 A:YKY402 2.4 48.0 0.5 C27 A:YL7401 2.4 48.1 0.5 C23 A:YL7401 2.8 47.4 0.5 C23 A:YKY402 2.9 47.4 0.5 O A:GLU166 3.3 38.3 1.0 C30 A:YL7401 3.6 50.7 0.5 C30 A:YKY402 3.6 50.7 0.5 C28 A:YKY402 3.6 49.1 0.5 C28 A:YL7401 3.7 49.1 0.5 O22 A:YKY402 3.7 41.3 0.5 N A:PRO168 3.7 34.9 1.0 O22 A:YL7401 3.7 41.2 0.5 C A:LEU167 3.7 40.3 1.0 CD A:PRO168 3.8 40.1 1.0 O A:HOH526 3.8 36.5 1.0 C A:GLU166 4.0 31.0 1.0 CG A:PRO168 4.1 44.6 1.0 CA A:LEU167 4.1 27.1 1.0 CA A:PRO168 4.1 41.6 1.0 C29 A:YL7401 4.1 45.8 0.5 C29 A:YKY402 4.1 45.8 0.5 O A:LEU167 4.2 36.8 1.0 N A:LEU167 4.4 27.8 1.0 CB A:PRO168 4.7 38.4 1.0 C02 A:YL7401 4.8 40.8 0.5 C02 A:YKY402 4.8 40.8 0.5 CB A:GLU166 4.9 30.8 1.0

S.D.Chamandi, A.D.Rathnayake, J.Zhang, Y.Kim, K.D.Perera, A.R.M.Jesri, H.N.Nguyen, M.A.Baird, S.Makin, D.K.Meyerholz, M.M.Kashipathy, K.P.Battaile, S.Lovell, S.Perlman, K.O.Chang, W.C.Groutas. Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 17C To Be Published.