Fluorine in PDB 5rl8: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z53825177

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z53825177:
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 Z53825177, PDB code: 5rl8 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)	81.24 / 2.21
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	59.112, 70.206, 85.095, 102.61, 95.93, 112.44
R / Rfree (%)	20.9 / 27

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z53825177 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 Z53825177 (pdb code 5rl8). 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 Z53825177, PDB code: 5rl8:
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 Z53825177


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 Z53825177 within 5.0Å range: probe atom residue distance (Å) B Occ B:F701 b:36.8 occ:0.36 F1 B:VVG701 0.0 36.8 0.4 C8 B:VVG701 1.4 33.8 0.4 C7 B:VVG701 2.3 33.2 0.4 C3 B:VVG701 2.4 34.3 0.4 N1 B:VVG701 2.8 33.2 0.4 O2 B:VVG701 2.9 38.6 0.4 O B:ILE334 3.2 56.9 1.0 CA B:PRO335 3.4 68.0 1.0 S1 B:VVG701 3.5 36.5 0.4 C6 B:VVG701 3.6 33.3 0.4 C4 B:VVG701 3.6 34.1 0.4 ND2 B:ASN349 3.8 43.6 1.0 C B:ILE334 3.8 59.5 1.0 N B:PRO335 3.8 63.4 1.0 CG B:ASN349 4.1 48.1 1.0 C5 B:VVG701 4.1 32.8 0.4 CB B:PRO335 4.2 68.3 1.0 OD1 B:ASN349 4.2 52.5 1.0 CG2 B:ILE333 4.4 47.7 1.0 C B:PRO335 4.4 73.9 1.0 N B:ALA336 4.5 82.0 1.0 C2 B:VVG701 4.6 33.6 0.4 O1 B:VVG701 4.6 34.9 0.4 CB B:ASN349 4.9 50.1 1.0 N B:ILE334 4.9 52.0 1.0 CD B:PRO335 5.0 63.7 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 Z53825177


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 Z53825177 within 5.0Å range: probe atom residue distance (Å) B Occ B:F702 b:36.8 occ:0.44 F1 B:VVG702 0.0 36.8 0.4 C8 B:VVG702 1.4 37.1 0.4 O1 B:VVG702 2.1 47.2 0.4 C7 B:VVG702 2.4 35.6 0.4 C3 B:VVG702 2.4 39.4 0.4 N1 B:VVG702 2.8 45.0 0.4 S1 B:VVG702 2.9 49.5 0.4 C1 B:VVG702 3.3 48.8 0.4 C6 B:VVG702 3.6 36.0 0.4 C4 B:VVG702 3.6 37.1 0.4 C2 B:VVG702 3.7 50.4 0.4 C5 B:VVG702 4.1 36.1 0.4 O2 B:VVG702 4.2 41.1 0.4 ND2 B:ASN86 4.6 65.0 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.