Fluorine in PDB 5rgh: Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1619978933 (Mpro-X0395)

The structure of Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1619978933 (Mpro-X0395), PDB code: 5rgh was solved by D.Fearon, C.D.Owen, A.Douangamath, P.Lukacik, A.J.Powell, C.M.Strain-Damerell, E.Resnick, T.Krojer, P.Gehrtz, C.Wild, A.Aimon, J.Brandao-Neto, A.Carbery, L.Dunnett, R.Skyner, M.Snee, N.London, M.A.Walsh, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.08 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.045, 52.891, 44.402, 90.00, 102.99, 90.00
R / Rfree (%)	16.5 / 20.8

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1619978933 (Mpro-X0395) (pdb code 5rgh). 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 Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1619978933 (Mpro-X0395), PDB code: 5rgh:

Fluorine binding site 1 out of 1 in the Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1619978933 (Mpro-X0395)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1619978933 (Mpro-X0395) within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:32.5 occ:0.50 F12 A:U0M404 0.0 32.5 0.5 C11 A:U0M404 1.3 33.1 0.5 C13 A:U0M404 2.4 33.4 0.5 C10 A:U0M404 2.5 33.7 0.5 ND1 A:HIS41 3.2 20.2 1.0 CE A:MET49 3.4 36.9 1.0 O A:HIS164 3.5 16.2 1.0 CB A:ASP187 3.5 15.6 1.0 CE1 A:HIS41 3.6 18.5 1.0 CA A:ASP187 3.6 15.9 1.0 CB A:MET165 3.7 17.4 0.5 C09 A:U0M404 3.7 33.6 0.5 N07 A:U0M404 3.7 34.4 0.5 SD A:MET165 3.9 19.2 0.5 C A:ASP187 3.9 17.1 1.0 CG A:HIS41 4.0 17.8 1.0 C08 A:U0M404 4.2 34.0 0.5 C A:HIS164 4.2 16.6 1.0 CG A:MET165 4.3 18.1 0.5 O A:ASP187 4.3 17.1 1.0 N A:ARG188 4.3 18.3 1.0 CB A:HIS41 4.5 17.2 1.0 NE2 A:HIS41 4.5 21.8 1.0 CB A:HIS164 4.6 13.3 1.0 CA A:MET165 4.6 17.2 0.5 O A:HOH623 4.7 14.5 1.0 SD A:MET49 4.7 37.5 1.0 C06 A:U0M404 4.7 35.9 0.5 CD2 A:HIS41 4.8 20.9 1.0 N A:MET165 4.8 16.3 0.5 N A:ASP187 5.0 15.4 1.0 CG A:ASP187 5.0 15.3 1.0 CA A:HIS164 5.0 14.4 1.0

D.Fearon, C.D.Owen, A.Douangamath, P.Lukacik, A.J.Powell, C.M.Strain-Damerell, E.Resnick, T.Krojer, P.Gehrtz, C.Wild, A.Aimon, J.Brandao-Neto, A.Carbery, L.Dunnett, R.Skyner, M.Snee, N.London, M.A.Walsh, F.Von Delft. Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen To Be Published.