Fluorine in PDB 5s38: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z1745658474

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z1745658474, PDB code: 5s38 was solved by D.Fearon, M.Schuller, V.L.Rangel, A.Douangamath, J.G.M.Rack, K.Zhu, A.Aimon, J.Brandao-Neto, A.Dias, L.Dunnet, T.J.Gorrie-Stone, A.J.Powell, T.Krojer, R.Skyner, W.Thompson, I.Ahel, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.44 / 1.07
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	88.297, 88.297, 39.093, 90, 90, 90
R / Rfree (%)	17.3 / 20.3

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z1745658474 (pdb code 5s38). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z1745658474, PDB code: 5s38:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z1745658474


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 NSP3 Macrodomain in Complex with Z1745658474 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:29.3 occ:0.50 F A:S7J401 0.0 29.3 0.5 C5 A:S7J401 1.3 28.3 0.5 F1 A:S7J401 2.1 28.1 0.5 F2 A:S7J401 2.1 28.6 0.5 C3 A:S7J401 2.4 28.5 0.5 N1 A:S7J401 2.7 28.5 0.5 O A:HOH505 2.8 41.3 1.0 O A:HOH733 3.2 38.4 1.0 N2 A:S7J401 3.5 28.0 0.5 CG2 A:VAL49 3.5 15.5 1.0 O A:HOH659 3.8 23.9 1.0 CB A:PHE156 4.0 21.8 1.0 C2 A:S7J401 4.0 28.9 0.5 N A:VAL49 4.1 13.9 1.0 CG A:PHE156 4.1 22.7 1.0 CA A:VAL49 4.2 14.1 1.0 O A:HOH604 4.2 25.0 1.0 O A:HOH594 4.4 26.9 1.0 C A:GLY48 4.4 14.7 1.0 CD2 A:PHE156 4.4 22.4 1.0 CB A:VAL49 4.5 14.2 1.0 CD1 A:PHE156 4.6 24.1 1.0 C4 A:S7J401 4.6 28.6 0.5 O A:HOH710 4.7 37.4 1.0 O A:GLY48 4.8 14.7 1.0 C1 A:S7J401 4.9 29.1 0.5

Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z1745658474


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 NSP3 Macrodomain in Complex with Z1745658474 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:28.1 occ:0.50 F1 A:S7J401 0.0 28.1 0.5 C5 A:S7J401 1.3 28.3 0.5 F A:S7J401 2.1 29.3 0.5 F2 A:S7J401 2.1 28.6 0.5 C3 A:S7J401 2.3 28.5 0.5 N2 A:S7J401 2.9 28.0 0.5 CD2 A:PHE156 3.1 22.4 1.0 O A:HOH733 3.1 38.4 1.0 N1 A:S7J401 3.3 28.5 0.5 CG A:PHE156 3.5 22.7 1.0 CE2 A:PHE156 3.6 23.1 1.0 CB A:PHE156 3.9 21.8 1.0 CD1 A:PHE156 4.1 24.1 1.0 C4 A:S7J401 4.2 28.6 0.5 CZ A:PHE156 4.2 23.9 1.0 O A:HOH505 4.2 41.3 1.0 C2 A:S7J401 4.4 28.9 0.5 O A:HOH720 4.4 30.8 1.0 CE1 A:PHE156 4.5 25.7 1.0 C1 A:S7J401 4.8 29.1 0.5 O A:HOH659 4.8 23.9 1.0

Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z1745658474


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z1745658474 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:28.6 occ:0.50 F2 A:S7J401 0.0 28.6 0.5 C5 A:S7J401 1.3 28.3 0.5 F A:S7J401 2.1 29.3 0.5 F1 A:S7J401 2.1 28.1 0.5 C3 A:S7J401 2.4 28.5 0.5 N2 A:S7J401 2.7 28.0 0.5 C A:GLY48 3.1 14.7 1.0 N A:VAL49 3.4 13.9 1.0 CA A:GLY48 3.4 15.3 1.0 O A:GLY48 3.4 14.7 1.0 N1 A:S7J401 3.4 28.5 0.5 O A:HOH733 3.5 38.4 1.0 C4 A:S7J401 4.0 28.6 0.5 CA A:VAL49 4.0 14.1 1.0 O A:HOH641 4.1 16.5 1.0 N A:GLY48 4.4 15.2 1.0 CG2 A:VAL49 4.4 15.5 1.0 C2 A:S7J401 4.5 28.9 0.5 O A:HOH505 4.7 41.3 1.0 C1 A:S7J401 4.8 29.1 0.5 CB A:ALA52 4.9 14.4 1.0 CB A:VAL49 4.9 14.2 1.0

D.Fearon, M.Schuller, V.L.Rangel, A.Douangamath, J.G.M.Rack, K.Zhu, A.Aimon, J.Brandao-Neto, A.Dias, L.Dunnet, T.J.Gorrie-Stone, A.J.Powell, T.Krojer, R.Skyner, W.Thompson, I.Ahel, F.Von Delft. Pandda Analysis Group Deposition To Be Published.