Fluorine in PDB 5rmf: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z54226006

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z54226006:
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 Z54226006, PDB code: 5rmf 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)	81.49 / 2.23
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	59.190, 70.107, 85.386, 102.60, 96.01, 112.56
R / Rfree (%)	20.8 / 27

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z54226006 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 Z54226006 (pdb code 5rmf). 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 Z54226006, PDB code: 5rmf:
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 Z54226006


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 Z54226006 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:50.6 occ:0.60 F A:NX7701 0.0 50.6 0.6 C A:NX7701 1.4 48.8 0.6 C1 A:NX7701 2.3 47.6 0.6 C5 A:NX7701 2.4 47.3 0.6 C6 A:NX7701 2.9 47.5 0.6 O A:NX7701 3.2 49.2 0.6 CG A:LYS460 3.5 54.7 1.0 C2 A:NX7701 3.6 46.1 0.6 C4 A:NX7701 3.6 48.0 0.6 CB A:LYS460 3.6 48.7 1.0 CD A:LYS460 3.6 62.4 1.0 N A:NX7701 3.7 45.9 0.6 CD1 A:PHE437 3.9 55.6 1.0 C10 A:NX7701 4.1 46.3 0.6 C3 A:NX7701 4.1 46.7 0.6 CE1 A:PHE437 4.1 55.5 1.0 CE A:LYS460 4.2 70.5 1.0 CG A:PHE437 4.7 55.2 1.0 F1 A:NX7701 4.7 50.9 0.6 CA A:LYS460 4.9 45.3 1.0 C7 A:NX7701 4.9 45.3 0.6

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z54226006


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 Z54226006 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:50.9 occ:0.60 F1 A:NX7701 0.0 50.9 0.6 C4 A:NX7701 1.4 48.0 0.6 C3 A:NX7701 2.3 46.7 0.6 C5 A:NX7701 2.4 47.3 0.6 C6 A:NX7701 2.8 47.5 0.6 CD A:PRO434 3.0 49.9 1.0 N A:NX7701 3.2 45.9 0.6 C10 A:NX7701 3.6 46.3 0.6 O A:NX7701 3.6 49.2 0.6 C2 A:NX7701 3.6 46.1 0.6 C A:NX7701 3.6 48.8 0.6 CG A:PRO434 3.7 48.3 1.0 C1 A:NX7701 4.1 47.6 0.6 C7 A:NX7701 4.1 45.3 0.6 CA A:GLY433 4.2 49.1 1.0 N A:PRO434 4.2 49.0 1.0 O A:HOH863 4.5 51.4 1.0 OE1 A:GLN281 4.7 41.8 1.0 C A:GLY433 4.7 46.3 1.0 F A:NX7701 4.7 50.6 0.6 C8 A:NX7701 4.8 45.7 0.6 C9 A:NX7701 4.8 46.7 0.6

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.