Fluorine in PDB 5rl7: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z364321922

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z364321922:
3.6.4.12; 3.6.4.13;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z364321922, PDB code: 5rl7 was solved by J.A.Newman, Y.Yosaatmadja, A.Douangamath, A.Aimon, A.J.Powell, A.Dias, D.Fearon, L.Dunnett, J.Brandao-Neto, T.Krojer, R.Skyner, T.Gorrie-Stone, W.Thompson, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.45 / 1.89
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	59.145, 70.281, 85.587, 102.73, 96.54, 112.33
R / Rfree (%)	22.7 / 26.9

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z364321922 also contains other interesting chemical elements:

Zinc

(Zn)

6 atoms

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z364321922 (pdb code 5rl7). 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 Helicase in Complex with Z364321922, PDB code: 5rl7:
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 Helicase in Complex with Z364321922


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 Helicase in Complex with Z364321922 within 5.0Å range: probe atom residue distance (Å) B Occ B:F701 b:83.3 occ:1.00 F1 B:VVD701 0.0 83.3 1.0 C6 B:VVD701 1.4 84.6 1.0 C5 B:VVD701 2.3 82.8 1.0 C7 B:VVD701 2.4 87.8 1.0 O3 B:VVD701 2.6 96.3 1.0 OH B:TYR185 2.6 66.4 1.0 C9 B:VVD701 2.9 94.7 1.0 CZ B:TYR185 3.2 58.5 1.0 CE1 B:TYR185 3.5 57.7 1.0 C4 B:VVD701 3.6 76.9 1.0 C8 B:VVD701 3.6 82.2 1.0 C3 B:VVD701 4.1 79.0 1.0 O2 B:VVD701 4.1 85.6 1.0 CE2 B:TYR185 4.3 56.4 1.0 CD1 B:TYR185 4.7 52.9 1.0 CG2 B:THR228 4.7 67.0 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z364321922


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 Helicase in Complex with Z364321922 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:58.5 occ:1.00 F1 A:VVD701 0.0 58.5 1.0 C6 A:VVD701 1.4 55.7 1.0 C5 A:VVD701 2.3 59.6 1.0 C7 A:VVD701 2.4 54.5 1.0 C9 A:VVD701 2.8 59.1 1.0 O2 A:VVD701 3.0 56.8 1.0 O3 A:PO4705 3.1 39.5 1.0 C4 A:VVD701 3.6 57.7 1.0 C8 A:VVD701 3.6 52.7 1.0 O A:HOH885 3.7 39.8 1.0 O3 A:VVD701 3.7 62.9 1.0 C3 A:VVD701 4.1 59.8 1.0 O A:GLY285 4.3 38.6 1.0 CA A:GLY287 4.4 38.0 1.0 N A:GLY287 4.5 36.3 1.0 C A:GLY285 4.6 38.5 1.0 P A:PO4705 4.6 34.7 1.0 O A:HOH890 4.8 39.5 1.0 CA A:GLY285 4.8 36.2 1.0

J.A.Newman, Y.Yosaatmadja, A.Douangamath, A.Aimon, A.J.Powell, A.Dias, D.Fearon, L.Dunnett, J.Brandao-Neto, T.Krojer, R.Skyner, T.Gorrie-Stone, W.Thompson, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi. Pandda Analysis Group Deposition To Be Published.