Fluorine in PDB 5srg: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5265428403

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5265428403:
3.4.19.121;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5265428403, PDB code: 5srg was solved by G.J.Correy, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.72 / 1.05
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	88.816, 88.816, 39.534, 90, 90, 90
R / Rfree (%)	13.5 / 15.1

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5265428403 (pdb code 5srg). 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 NSP3 Macrodomain in Complex with Z5265428403, PDB code: 5srg:
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 NSP3 Macrodomain in Complex with Z5265428403


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 NSP3 Macrodomain in Complex with Z5265428403 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:9.0 occ:0.12 F19 A:R98201 0.0 9.0 0.1 F19 A:R98202 0.0 8.6 0.2 O A:HOH559 1.3 39.7 0.7 O A:HOH450 1.4 15.3 0.7 C18 A:R98201 1.4 9.2 0.1 C18 A:R98202 1.4 9.0 0.2 C17 A:R98202 2.4 8.9 0.2 C17 A:R98201 2.4 9.1 0.1 C20 A:R98201 2.4 9.3 0.1 C20 A:R98202 2.4 9.3 0.2 H201 A:R98201 2.6 11.2 0.1 HB2 A:ALA52 2.6 14.4 0.7 H201 A:R98202 2.6 11.2 0.2 H171 A:R98202 2.6 10.7 0.2 H171 A:R98201 2.6 10.9 0.1 HB2 A:ALA52 2.7 12.1 0.3 O A:HOH556 3.1 12.1 0.3 O A:HOH463 3.3 48.3 0.7 O A:HOH545 3.4 34.6 0.7 CB A:ALA52 3.5 10.1 0.3 CB A:ALA52 3.5 12.0 0.7 HB1 A:ALA52 3.5 12.1 0.3 O A:HOH544 3.6 34.8 0.7 C21 A:R98201 3.7 9.2 0.1 C21 A:R98202 3.7 9.1 0.2 C16 A:R98202 3.7 9.1 0.2 C16 A:R98201 3.7 9.3 0.1 HB1 A:ALA52 3.7 14.4 0.7 O A:HOH543 3.8 26.6 0.3 HB3 A:ALA52 4.0 14.4 0.7 HB3 A:ALA52 4.0 12.1 0.3 O A:HOH367 4.0 24.0 0.3 O A:GLY48 4.1 10.6 0.7 C22 A:R98202 4.2 9.1 0.2 C22 A:R98201 4.2 9.2 0.1 O A:GLY48 4.2 14.3 0.3 HA A:ALA52 4.5 12.2 0.7 CA A:ALA52 4.5 10.2 0.7 H211 A:R98201 4.5 11.1 0.1 H211 A:R98202 4.5 11.0 0.2 HA A:ALA52 4.6 12.1 0.3 H A:ALA52 4.6 10.9 0.7 CA A:ALA52 4.6 10.1 0.3 HA2 A:GLY48 4.7 17.2 0.3 O A:HOH509 4.8 33.2 0.7 C A:GLY48 4.8 14.1 0.3 C A:GLY48 4.8 10.2 0.7 H A:ALA52 4.8 12.6 0.3 N A:ALA52 4.8 9.1 0.7 N15 A:R98202 4.9 8.5 0.2 N15 A:R98201 4.9 8.9 0.1 H A:GLY48 4.9 17.6 0.3 HA2 A:GLY48 5.0 12.9 0.7

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5265428403


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 NSP3 Macrodomain in Complex with Z5265428403 within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:8.6 occ:0.18 F19 A:R98202 0.0 8.6 0.2 F19 A:R98201 0.0 9.0 0.1 O A:HOH450 1.3 15.3 0.7 O A:HOH559 1.4 39.7 0.7 C18 A:R98201 1.4 9.2 0.1 C18 A:R98202 1.4 9.0 0.2 C20 A:R98201 2.4 9.3 0.1 C20 A:R98202 2.4 9.3 0.2 C17 A:R98202 2.4 8.9 0.2 C17 A:R98201 2.4 9.1 0.1 H201 A:R98201 2.6 11.2 0.1 H201 A:R98202 2.6 11.2 0.2 HB2 A:ALA52 2.6 14.4 0.7 H171 A:R98202 2.6 10.7 0.2 H171 A:R98201 2.6 10.9 0.1 HB2 A:ALA52 2.7 12.1 0.3 O A:HOH556 3.1 12.1 0.3 O A:HOH463 3.4 48.3 0.7 O A:HOH545 3.4 34.6 0.7 CB A:ALA52 3.5 10.1 0.3 CB A:ALA52 3.5 12.0 0.7 HB1 A:ALA52 3.5 12.1 0.3 O A:HOH544 3.6 34.8 0.7 C21 A:R98201 3.7 9.2 0.1 C21 A:R98202 3.7 9.1 0.2 C16 A:R98202 3.7 9.1 0.2 C16 A:R98201 3.7 9.3 0.1 HB1 A:ALA52 3.8 14.4 0.7 O A:HOH543 3.8 26.6 0.3 HB3 A:ALA52 4.0 14.4 0.7 HB3 A:ALA52 4.0 12.1 0.3 O A:HOH367 4.0 24.0 0.3 O A:GLY48 4.1 10.6 0.7 C22 A:R98202 4.2 9.1 0.2 C22 A:R98201 4.2 9.2 0.1 O A:GLY48 4.2 14.3 0.3 HA A:ALA52 4.5 12.2 0.7 H211 A:R98201 4.5 11.1 0.1 CA A:ALA52 4.5 10.2 0.7 H211 A:R98202 4.5 11.0 0.2 HA A:ALA52 4.6 12.1 0.3 H A:ALA52 4.6 10.9 0.7 CA A:ALA52 4.6 10.1 0.3 HA2 A:GLY48 4.7 17.2 0.3 C A:GLY48 4.8 14.1 0.3 O A:HOH509 4.8 33.2 0.7 C A:GLY48 4.8 10.2 0.7 H A:ALA52 4.8 12.6 0.3 N A:ALA52 4.8 9.1 0.7 N15 A:R98202 4.9 8.5 0.2 H A:GLY48 4.9 17.6 0.3 N15 A:R98201 4.9 8.9 0.1 HA2 A:GLY48 5.0 12.9 0.7

G.J.Correy, J.S.Fraser. Ligand Screen Against Sars-Cov-2 NSP3 Macrodomain To Be Published.