Fluorine in PDB 5slu: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP14 in Complex with Z1796014543

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP14 in Complex with Z1796014543, PDB code: 5slu 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)	69.25 / 2.09
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.929, 68.436, 138.492, 90, 90, 90
R / Rfree (%)	24.3 / 28.3

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP14 in Complex with Z1796014543 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 Z1796014543 (pdb code 5slu). 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 Z1796014543, PDB code: 5slu:
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 Z1796014543


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 Z1796014543 within 5.0Å range: probe atom residue distance (Å) B Occ D:F606 b:54.7 occ:0.67 F D:UX1606 0.0 54.7 0.7 C9 D:UX1606 1.4 55.1 0.7 C8 D:UX1606 2.3 55.2 0.7 C4 D:UX1606 2.4 55.5 0.7 C3 D:UX1606 2.8 55.9 0.7 SD D:MET57 3.2 73.0 1.0 C11 D:UX1606 3.2 56.5 0.7 C2 D:UX1606 3.3 56.2 0.7 C7 D:UX1606 3.6 55.0 0.7 C5 D:UX1606 3.6 55.2 0.7 CB D:MET57 3.6 48.1 1.0 O D:HOH1105 3.6 66.3 1.0 CG D:MET57 3.7 55.3 1.0 CE D:MET57 3.8 73.2 1.0 C6 D:UX1606 4.1 54.9 0.7 C10 D:UX1606 4.2 56.4 0.7 CG2 D:ILE42 4.2 37.7 1.0 C1 D:UX1606 4.4 56.2 0.7 CD1 D:ILE45 4.5 42.0 1.0 N D:UX1606 4.6 56.1 0.7 CD1 D:ILE42 4.6 39.1 1.0 CA D:MET57 4.7 45.4 1.0 CG1 D:ILE45 4.9 41.2 1.0 O D:MET57 4.9 45.7 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 Z1796014543


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 Z1796014543 within 5.0Å range: probe atom residue distance (Å) B Occ D:F607 b:72.5 occ:0.91 F D:UX1607 0.0 72.5 0.9 C9 D:UX1607 1.4 72.0 0.9 C8 D:UX1607 2.3 71.7 0.9 C4 D:UX1607 2.4 71.6 0.9 C3 D:UX1607 2.9 71.3 0.9 C11 D:UX1607 3.0 70.9 0.9 C2 D:UX1607 3.3 71.0 0.9 C7 D:UX1607 3.6 71.6 0.9 CD2 D:LEU105 3.6 71.7 1.0 C5 D:UX1607 3.6 71.6 0.9 CB D:LEU105 4.0 68.6 1.0 C10 D:UX1607 4.0 70.8 0.9 C6 D:UX1607 4.1 71.5 0.9 N D:THR103 4.2 78.5 1.0 CG D:LEU105 4.3 71.0 1.0 C1 D:UX1607 4.3 70.8 0.9 N D:UX1607 4.5 70.4 0.9 O D:LEU105 4.6 63.2 1.0 CD2 D:LEU107 4.6 50.7 1.0

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