Iodine in PDB 5s40: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Ncl-00023824

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Ncl-00023824, PDB code: 5s40 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)	88.23 / 1.19
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	88.226, 88.226, 39.181, 90, 90, 90
R / Rfree (%)	16.7 / 20.4

The binding sites of Iodine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Ncl-00023824 (pdb code 5s40). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Ncl-00023824, PDB code: 5s40:

Iodine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Ncl-00023824


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Ncl-00023824 within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:30.9 occ:0.70 I1 A:HHQ401 0.0 30.9 0.7 C3 A:HHQ401 2.1 27.0 0.7 C2 A:HHQ401 3.0 26.4 0.7 C4 A:HHQ401 3.1 26.7 0.7 O A:HOH686 3.5 31.9 1.0 O A:HOH637 3.6 12.9 1.0 CG2 A:VAL49 3.9 14.6 1.0 N A:VAL49 4.0 14.4 1.0 O A:HOH646 4.0 22.1 1.0 CB A:PHE156 4.2 20.2 1.0 C A:GLY48 4.3 14.7 1.0 C1 A:HHQ401 4.3 25.9 0.7 C5 A:HHQ401 4.3 24.8 0.7 CA A:GLY48 4.4 15.3 1.0 CG A:PHE156 4.5 20.8 1.0 CD2 A:PHE156 4.5 20.6 1.0 CA A:VAL49 4.6 14.5 1.0 O A:HOH643 4.8 17.3 1.0 N1 A:HHQ401 4.8 25.6 0.7 O A:HOH711 4.8 42.2 1.0 O A:HOH546 4.9 20.6 1.0 CB A:VAL49 4.9 14.7 1.0 O A:GLY48 5.0 14.7 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.