Fluorine in PDB 5r7z: Pandda Analysis Group Deposition -- Crystal Structure of Covid-19 Main Protease in Complex with Z1220452176

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Covid-19 Main Protease in Complex with Z1220452176, PDB code: 5r7z was solved by D.Fearon, A.J.Powell, A.Douangamath, C.D.Owen, C.Wild, T.Krojer, P.Lukacik, C.M.Strain-Damerell, 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)	54.62 / 1.59
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	126.446, 52.513, 110.934, 90.00, 159.78, 90.00
R / Rfree (%)	24.5 / 27.7

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Covid-19 Main Protease in Complex with Z1220452176 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Covid-19 Main Protease in Complex with Z1220452176 (pdb code 5r7z). 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 -- Crystal Structure of Covid-19 Main Protease in Complex with Z1220452176, PDB code: 5r7z:

Fluorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Covid-19 Main Protease in Complex with Z1220452176


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 -- Crystal Structure of Covid-19 Main Protease in Complex with Z1220452176 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:59.8 occ:0.68 F1 A:HWH1001 0.0 59.8 0.7 C10 A:HWH1001 1.4 56.8 0.7 C9 A:HWH1001 2.4 58.0 0.7 C11 A:HWH1001 2.4 57.6 0.7 ND1 A:HIS41 3.0 29.8 1.0 CB A:ASP187 3.3 28.4 1.0 CA A:ASP187 3.4 28.7 1.0 CE1 A:HIS41 3.6 26.3 1.0 O A:HIS164 3.6 26.8 1.0 C8 A:HWH1001 3.7 56.8 0.7 C12 A:HWH1001 3.7 56.7 0.7 CG A:HIS41 3.8 25.8 1.0 CE A:MET49 3.8 41.1 1.0 CE A:MET165 3.8 39.3 1.0 C A:ASP187 3.9 28.8 1.0 CB A:MET165 4.0 33.3 1.0 C7 A:HWH1001 4.2 55.6 0.7 CB A:HIS41 4.2 25.9 1.0 C A:HIS164 4.2 25.6 1.0 O A:ASP187 4.3 25.9 1.0 CB A:HIS164 4.4 24.4 1.0 N A:ARG188 4.4 30.1 1.0 NE2 A:HIS41 4.5 28.9 1.0 CD2 A:HIS41 4.6 28.1 1.0 CG A:ASP187 4.7 27.9 1.0 CA A:MET165 4.7 30.6 1.0 N A:ASP187 4.8 26.4 1.0 N A:MET165 4.8 27.6 1.0 CA A:HIS164 4.9 24.9 1.0 SD A:MET49 4.9 39.8 1.0 C5 A:HWH1001 4.9 54.1 0.7 OH A:TYR54 4.9 27.2 1.0

D.Fearon, A.J.Powell, A.Douangamath, C.D.Owen, C.Wild, T.Krojer, P.Lukacik, C.M.Strain-Damerell, M.A.Walsh, F.Von Delft. Pandda Analysis of Covid-19 Main Protease Against the Dsi-Poised Fragment Library To Be Published.