Fluorine in PDB 5rep: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102201

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102201, PDB code: 5rep 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)	54.63 / 1.81
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	112.074, 52.597, 44.389, 90.00, 102.86, 90.00
R / Rfree (%)	17.8 / 23.1

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102201 (pdb code 5rep). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102201, PDB code: 5rep:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102201


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-0102201 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:42.5 occ:0.64 F A:T3G404 0.0 42.5 0.6 C A:T3G404 1.4 44.4 0.6 C1 A:T3G404 2.3 44.7 0.6 C5 A:T3G404 2.4 43.5 0.6 O A:T3G404 2.5 42.4 0.6 S A:T3G404 3.0 43.4 0.6 C6 A:T3G404 3.5 36.7 0.6 C2 A:T3G404 3.6 44.5 0.6 C4 A:T3G404 3.6 44.8 0.6 N A:T3G404 3.8 39.1 0.6 C3 A:T3G404 4.1 44.6 0.6 O1 A:T3G404 4.2 42.1 0.6 F1 A:T3G404 4.7 44.9 0.6 C7 A:T3G404 4.9 35.2 0.6 CB A:ASN142 5.0 34.1 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102201


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102201 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:44.9 occ:0.64 F1 A:T3G404 0.0 44.9 0.6 C4 A:T3G404 1.4 44.8 0.6 C3 A:T3G404 2.3 44.6 0.6 C5 A:T3G404 2.4 43.5 0.6 O1 A:T3G404 2.7 42.1 0.6 S A:T3G404 3.0 43.4 0.6 O A:HOH815 3.3 45.2 1.0 C9 A:T3G404 3.3 37.3 0.6 N A:T3G404 3.5 39.1 0.6 C2 A:T3G404 3.6 44.5 0.6 C A:T3G404 3.6 44.4 0.6 C1 A:T3G404 4.1 44.7 0.6 OD1 A:ASN142 4.2 43.5 1.0 C6 A:T3G404 4.3 36.7 0.6 O A:T3G404 4.3 42.4 0.6 CG A:ASN142 4.6 37.5 1.0 CB A:SER46 4.6 52.2 1.0 F A:T3G404 4.7 42.5 0.6 C8 A:T3G404 4.8 35.8 0.6 ND2 A:ASN142 4.9 43.6 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.