Fluorine in PDB 8ueh: Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31, PDB code: 8ueh was solved by F.Forouhar, H.Liu, A.Zack, S.Iketani, A.Williams, D.R.Vaz, D.L.Habashi, K.Choi, S.J.Resnick, A.Chavez, D.D.Ho, B.R.Stockwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.83 / 1.88
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.957, 81.67, 54.505, 90, 117.37, 90
R / Rfree (%)	16.4 / 19.9

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31 also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31 (pdb code 8ueh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31, PDB code: 8ueh:

Fluorine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:59.8 occ:1.00 F1 A:WEX401 0.0 59.8 1.0 C17 A:WEX401 1.4 65.1 1.0 C18 A:WEX401 2.4 57.9 1.0 C16 A:WEX401 2.4 67.8 1.0 C A:THR190 3.2 43.6 1.0 N A:ALA191 3.3 39.0 1.0 CA A:THR190 3.4 46.4 1.0 O A:THR190 3.6 43.8 1.0 C19 A:WEX401 3.7 56.0 1.0 C15 A:WEX401 3.7 66.4 1.0 N A:THR190 3.7 46.4 1.0 C A:GLN189 3.7 44.9 1.0 O A:GLN189 3.7 43.6 1.0 O A:HOH578 3.9 58.6 1.0 CA A:ALA191 4.0 43.1 1.0 CG A:GLN189 4.0 51.3 1.0 C14 A:WEX401 4.2 56.0 1.0 O A:HOH614 4.3 55.7 1.0 CB A:ALA191 4.4 44.4 1.0 CA A:GLN189 4.6 40.2 1.0 CB A:THR190 4.9 50.9 1.0 CB A:GLN189 4.9 45.0 1.0

H.Liu, A.Zack, F.Forouhar, S.Iketani, A.Williams, D.R.Vaz, D.L.Habashi, K.Choi, S.J.Resnick, A.Chavez, D.D.Ho, B.R.Stockwell. Development of Small Molecule Non-Covalent Coronavirus 3CL Protease Inhibitors From Dna-Encoded Chemical Library Screening To Be Published.