Fluorine in PDB 5rlw: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z45705015

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z45705015:
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 Z45705015, PDB code: 5rlw 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)	81.20 / 1.97
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	59.115, 70.113, 85.100, 102.69, 95.96, 112.44
R / Rfree (%)	17.1 / 23.7

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Helicase in Complex with Z45705015 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 Z45705015 (pdb code 5rlw). 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 Z45705015, PDB code: 5rlw:
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 Z45705015


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 Z45705015 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:43.4 occ:0.46 F A:S9S701 0.0 43.4 0.5 C6 A:S9S701 1.4 41.6 0.5 C7 A:S9S701 2.3 40.8 0.5 C5 A:S9S701 2.3 40.9 0.5 NE A:ARG129 2.8 92.5 1.0 O A:HOH988 3.1 54.5 1.0 NH2 A:ARG129 3.2 93.1 1.0 CZ A:ARG129 3.3 94.2 1.0 C8 A:S9S701 3.6 39.6 0.5 C4 A:S9S701 3.6 39.9 0.5 CD A:ARG129 3.8 86.9 1.0 C3 A:S9S701 4.1 39.9 0.5 NH1 A:ARG129 4.5 96.2 1.0 ND2 A:ASN9 4.7 0.5 1.0 O A:SER236 4.8 63.5 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 Z45705015


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 Z45705015 within 5.0Å range: probe atom residue distance (Å) B Occ B:F701 b:37.5 occ:0.46 F B:S9S701 0.0 37.5 0.5 C6 B:S9S701 1.4 36.7 0.5 C7 B:S9S701 2.3 36.1 0.5 C5 B:S9S701 2.4 36.2 0.5 NH1 B:ARG442 2.9 85.5 1.0 O B:HOH843 3.2 61.6 1.0 CZ B:ARG442 3.3 82.8 1.0 C8 B:S9S701 3.6 35.4 0.5 C4 B:S9S701 3.6 35.8 0.5 CD2 B:HIS290 3.6 41.7 1.0 O B:HOH924 3.6 49.9 1.0 NE B:ARG442 3.7 78.1 1.0 NH2 B:ARG442 3.9 87.8 1.0 NE2 B:HIS290 4.1 43.1 1.0 CG B:HIS290 4.1 42.3 1.0 C3 B:S9S701 4.1 35.7 0.5 CB B:HIS290 4.6 38.7 1.0 O B:THR286 4.6 41.6 1.0 CE1 B:HIS290 4.6 43.5 1.0 CD B:ARG442 4.7 70.7 1.0 ND1 B:HIS290 4.7 42.9 1.0 O B:HOH834 4.8 52.3 1.0 O B:GLU261 4.8 46.8 1.0 CA B:GLY287 4.8 36.6 1.0 OG B:SER264 4.9 49.5 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.