Fluorine in PDB 5slq: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP14 in Complex with Z2856434829

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP14 in Complex with Z2856434829, PDB code: 5slq was solved by N.Imprachim, Y.Yosaatmadja, F.Von-Delft, C.Bountra, O.Gileadi, J.A.Newman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.90 / 2.11
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.795, 68.648, 138.407, 90, 90, 90
R / Rfree (%)	23.6 / 27.4

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP14 in Complex with Z2856434829 also contains other interesting chemical elements:

Zinc

(Zn)

3 atoms

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP14 in Complex with Z2856434829 (pdb code 5slq). 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 NSP14 in Complex with Z2856434829, PDB code: 5slq:
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 NSP14 in Complex with Z2856434829


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 NSP14 in Complex with Z2856434829 within 5.0Å range: probe atom residue distance (Å) B Occ D:F606 b:41.0 occ:0.66 F16 D:ELQ606 0.0 41.0 0.7 C14 D:ELQ606 1.4 41.6 0.7 C13 D:ELQ606 2.4 41.6 0.7 C15 D:ELQ606 2.4 42.2 0.7 F17 D:ELQ606 2.7 40.9 0.7 O D:LYS318 3.1 36.9 1.0 CB D:LEU321 3.3 36.7 1.0 C12 D:ELQ606 3.6 42.3 0.7 C10 D:ELQ606 3.6 43.1 0.7 CG D:LYS318 3.6 39.5 1.0 CA D:LYS318 3.7 35.9 1.0 C D:LYS318 3.8 36.3 1.0 CG1 D:VAL341 3.9 46.4 1.0 CB D:ALA344 3.9 50.8 1.0 CD1 D:LEU321 3.9 38.2 1.0 CG D:LEU322 3.9 38.5 1.0 C11 D:ELQ606 4.1 42.8 0.7 N D:LEU322 4.2 37.9 1.0 CB D:LYS318 4.2 37.3 1.0 CG D:LEU321 4.2 37.6 1.0 C D:LEU321 4.3 37.5 1.0 CA D:LEU321 4.3 36.8 1.0 CD2 D:LEU322 4.4 38.8 1.0 CA D:ALA344 4.5 51.0 1.0 CD1 D:LEU322 4.6 38.4 1.0 CA D:LEU322 4.8 38.2 1.0 CB D:LEU322 4.8 38.0 1.0 C08 D:ELQ606 4.9 43.9 0.7 O D:VAL317 4.9 36.8 1.0 N D:LYS318 4.9 35.0 1.0 N D:LEU321 4.9 36.1 1.0 CD D:LYS318 5.0 42.5 1.0 O D:LEU321 5.0 38.3 1.0 CB D:VAL341 5.0 46.2 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP14 in Complex with Z2856434829


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 NSP14 in Complex with Z2856434829 within 5.0Å range: probe atom residue distance (Å) B Occ D:F606 b:40.9 occ:0.66 F17 D:ELQ606 0.0 40.9 0.7 C13 D:ELQ606 1.3 41.6 0.7 C14 D:ELQ606 2.3 41.6 0.7 C12 D:ELQ606 2.3 42.3 0.7 F16 D:ELQ606 2.7 41.0 0.7 O D:HOH1079 2.9 66.7 1.0 CG D:LYS318 3.0 39.5 1.0 CE D:LYS318 3.2 46.6 1.0 CG1 D:VAL341 3.4 46.4 1.0 C15 D:ELQ606 3.6 42.2 0.7 C11 D:ELQ606 3.6 42.8 0.7 CD D:LYS318 3.6 42.5 1.0 CB D:LYS318 4.0 37.3 1.0 C10 D:ELQ606 4.1 43.1 0.7 NZ D:LYS318 4.5 50.0 1.0 CA D:LYS318 4.5 35.9 1.0 O D:HOH938 4.6 39.5 1.0 CD1 D:LEU322 4.7 38.4 1.0 O D:LYS318 4.7 36.9 1.0 N D:ALA344 4.8 51.4 1.0 CG D:LEU322 4.8 38.5 1.0 CB D:ALA344 4.8 50.8 1.0 CA D:ALA344 4.9 51.0 1.0 CB D:VAL341 4.9 46.2 1.0 C D:GLN343 4.9 52.8 1.0

N.Imprachim, Y.Yosaatmadja, F.Von-Delft, C.Bountra, O.Gileadi, J.A.Newman. Pandda Analysis Group Deposition To Be Published.