Fluorine in PDB 7m03: Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 18C

All present enzymatic activity of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 18C:
3.4.22.69;

The structure of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 18C, PDB code: 7m03 was solved by M.M.Kashipathy, S.Lovell, 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)	36.91 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.022, 98.612, 58.339, 90, 107.4, 90
R / Rfree (%)	18.3 / 24.9

The binding sites of Fluorine atom in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 18C (pdb code 7m03). 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 18C, PDB code: 7m03:
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 18C


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 18C within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:63.4 occ:0.50 F27 A:YLD401 0.0 63.4 0.5 F27 A:YLJ402 0.0 63.4 0.5 C26 A:YLJ402 1.3 60.5 0.5 C26 A:YLD401 1.3 60.5 0.5 C28 A:YLJ402 2.3 58.7 0.5 C28 A:YLD401 2.3 58.7 0.5 C25 A:YLJ402 2.4 63.6 0.5 C25 A:YLD401 2.4 63.6 0.5 N A:ALA191 3.1 45.9 1.0 C A:THR190 3.2 44.8 1.0 CA A:THR190 3.4 54.8 1.0 O A:GLN189 3.6 47.4 1.0 C29 A:YLJ402 3.6 63.5 0.5 C29 A:YLD401 3.6 63.5 0.5 C24 A:YLJ402 3.6 59.9 0.5 C24 A:YLD401 3.6 59.9 0.5 N A:THR190 3.7 44.7 1.0 C A:GLN189 3.8 44.1 1.0 O A:THR190 3.9 49.4 1.0 CA A:ALA191 4.0 47.0 1.0 C30 A:YLJ402 4.1 64.4 0.5 C30 A:YLD401 4.1 64.4 0.5 CB A:ALA191 4.3 44.0 1.0 NE2 A:GLN189 4.4 54.1 1.0 CG A:GLN189 4.6 49.1 1.0 CB A:THR190 4.8 48.3 1.0 CA A:GLN189 4.9 47.6 1.0 CD A:GLN189 4.9 39.0 1.0 C23 A:YLJ402 4.9 56.9 0.5 C23 A:YLD401 4.9 56.9 0.5

Fluorine binding site 2 out of 2 in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 18C


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 18C within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:63.4 occ:0.50 F27 A:YLJ402 0.0 63.4 0.5 F27 A:YLD401 0.0 63.4 0.5 C26 A:YLJ402 1.3 60.5 0.5 C26 A:YLD401 1.3 60.5 0.5 C28 A:YLJ402 2.3 58.7 0.5 C28 A:YLD401 2.3 58.7 0.5 C25 A:YLJ402 2.4 63.6 0.5 C25 A:YLD401 2.4 63.6 0.5 N A:ALA191 3.1 45.9 1.0 C A:THR190 3.2 44.8 1.0 CA A:THR190 3.4 54.8 1.0 O A:GLN189 3.6 47.4 1.0 C29 A:YLJ402 3.6 63.5 0.5 C29 A:YLD401 3.6 63.5 0.5 C24 A:YLJ402 3.6 59.9 0.5 C24 A:YLD401 3.6 59.9 0.5 N A:THR190 3.7 44.7 1.0 C A:GLN189 3.8 44.1 1.0 O A:THR190 3.9 49.4 1.0 CA A:ALA191 4.0 47.0 1.0 C30 A:YLJ402 4.1 64.4 0.5 C30 A:YLD401 4.1 64.4 0.5 CB A:ALA191 4.3 44.0 1.0 NE2 A:GLN189 4.4 54.1 1.0 CG A:GLN189 4.6 49.1 1.0 CB A:THR190 4.8 48.3 1.0 CA A:GLN189 4.9 47.6 1.0 CD A:GLN189 4.9 39.0 1.0 C23 A:YLJ402 4.9 56.9 0.5 C23 A:YLD401 4.9 56.9 0.5

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 18C To Be Published.