Fluorine in PDB 5rek: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102327

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102327, PDB code: 5rek 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)	54.83 / 1.74
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	112.504, 52.706, 44.481, 90.00, 102.91, 90.00
R / Rfree (%)	18.3 / 23

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102327 (pdb code 5rek). 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 Sars-Cov-2 Main Protease in Complex with Pcm-0102327, PDB code: 5rek:

Fluorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102327


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 Sars-Cov-2 Main Protease in Complex with Pcm-0102327 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:37.9 occ:0.56 F A:T1Y404 0.0 37.9 0.6 C A:T1Y404 1.4 35.9 0.6 C5 A:T1Y404 2.3 35.4 0.6 C1 A:T1Y404 2.3 35.3 0.6 O A:HOH810 2.7 31.9 1.0 O A:HOH738 2.8 34.3 1.0 ND2 A:ASN142 2.9 42.0 1.0 CG A:ASN142 3.3 36.9 1.0 OD1 A:ASN142 3.5 41.8 1.0 C4 A:T1Y404 3.6 34.3 0.6 C2 A:T1Y404 3.6 35.4 0.6 C3 A:T1Y404 4.1 35.1 0.6 CB A:ASN142 4.3 32.5 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 of Sars-Cov-2 Mainprotease Fragment Screen To Be Published.