Fluorine in PDB 5sq4: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2364980062 - (R) Isomer

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2364980062 - (R) Isomer:
3.4.19.121;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2364980062 - (R) Isomer, PDB code: 5sq4 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 (°)	88.807, 88.807, 39.521, 90, 90, 90
R / Rfree (%)	13.2 / 14.7

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2364980062 - (R) Isomer (pdb code 5sq4). 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 Z2364980062 - (R) Isomer, PDB code: 5sq4:
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 Z2364980062 - (R) Isomer


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 Z2364980062 - (R) Isomer within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:13.8 occ:0.06 F17 A:QKC201 0.0 13.8 0.1 F17 A:QKC202 0.0 14.1 0.1 O A:HOH549 1.3 41.1 0.9 C14 A:QKC202 1.4 14.4 0.1 C14 A:QKC201 1.4 14.1 0.1 O A:HOH444 1.4 14.2 0.9 C13 A:QKC202 2.4 14.5 0.1 C13 A:QKC201 2.4 14.2 0.1 C15 A:QKC201 2.4 14.1 0.1 C15 A:QKC202 2.4 14.4 0.1 HB2 A:ALA52 2.5 13.5 1.0 H131 A:QKC202 2.6 17.4 0.1 H131 A:QKC201 2.6 17.1 0.1 H151 A:QKC201 2.6 16.9 0.1 H151 A:QKC202 2.6 17.3 0.1 O A:HOH550 3.1 51.6 1.0 O A:HOH541 3.4 32.6 0.9 CB A:ALA52 3.4 11.2 1.0 HB1 A:ALA52 3.6 13.5 1.0 C16 A:QKC202 3.7 14.6 0.1 C16 A:QKC201 3.7 14.2 0.1 C12 A:QKC202 3.7 14.7 0.1 C12 A:QKC201 3.7 14.4 0.1 HB3 A:ALA52 3.8 13.5 1.0 O A:GLY48 4.0 13.7 0.1 O A:GLY48 4.1 10.7 0.9 C11 A:QKC201 4.2 14.4 0.1 C11 A:QKC202 4.2 14.8 0.1 HA A:ALA52 4.5 11.9 1.0 CA A:ALA52 4.5 9.9 1.0 H161 A:QKC202 4.5 17.5 0.1 H161 A:QKC201 4.5 17.1 0.1 H A:ALA52 4.6 11.6 1.0 HA2 A:GLY48 4.6 16.1 0.1 C A:GLY48 4.6 13.4 0.1 C A:GLY48 4.8 10.4 0.9 N A:ALA52 4.8 9.7 1.0 H A:GLY48 4.8 15.8 0.1 N18 A:QKC202 4.9 14.8 0.1 N18 A:QKC201 4.9 14.4 0.1 HA2 A:GLY48 5.0 13.7 0.9

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2364980062 - (R) Isomer


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 Z2364980062 - (R) Isomer within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:14.1 occ:0.06 F17 A:QKC202 0.0 14.1 0.1 F17 A:QKC201 0.0 13.8 0.1 O A:HOH549 1.3 41.1 0.9 C14 A:QKC202 1.4 14.4 0.1 C14 A:QKC201 1.4 14.1 0.1 O A:HOH444 1.4 14.2 0.9 C13 A:QKC202 2.4 14.5 0.1 C15 A:QKC201 2.4 14.1 0.1 C13 A:QKC201 2.4 14.2 0.1 C15 A:QKC202 2.4 14.4 0.1 HB2 A:ALA52 2.6 13.5 1.0 H151 A:QKC201 2.6 16.9 0.1 H131 A:QKC202 2.6 17.4 0.1 H151 A:QKC202 2.6 17.3 0.1 H131 A:QKC201 2.6 17.1 0.1 O A:HOH550 3.1 51.6 1.0 O A:HOH541 3.4 32.6 0.9 CB A:ALA52 3.4 11.2 1.0 HB1 A:ALA52 3.6 13.5 1.0 C16 A:QKC202 3.7 14.6 0.1 C16 A:QKC201 3.7 14.2 0.1 C12 A:QKC202 3.7 14.7 0.1 C12 A:QKC201 3.7 14.4 0.1 HB3 A:ALA52 3.9 13.5 1.0 O A:GLY48 4.0 13.7 0.1 O A:GLY48 4.1 10.7 0.9 C11 A:QKC201 4.2 14.4 0.1 C11 A:QKC202 4.2 14.8 0.1 HA A:ALA52 4.5 11.9 1.0 CA A:ALA52 4.5 9.9 1.0 H161 A:QKC202 4.5 17.5 0.1 H161 A:QKC201 4.5 17.1 0.1 H A:ALA52 4.6 11.6 1.0 HA2 A:GLY48 4.6 16.1 0.1 C A:GLY48 4.7 13.4 0.1 C A:GLY48 4.8 10.4 0.9 N A:ALA52 4.8 9.7 1.0 H A:GLY48 4.8 15.8 0.1 N18 A:QKC202 4.9 14.8 0.1 N18 A:QKC201 4.9 14.4 0.1 HA2 A:GLY48 5.0 13.7 0.9

S.Gahbauer, G.J.Correy, M.Schuller, M.P.Ferla, Y.U.Doruk, M.Rachman, T.Wu, M.Diolaiti, S.Wang, R.J.Neitz, D.Fearon, D.Radchenko, Y.Moroz, J.J.Irwin, A.R.Renslo, J.C.Taylor, J.E.Gestwicki, F.Von Delft, A.Ashworth, I.Ahel, B.K.Shoichet, J.S.Fraser. Structure-Based Inhibitor Optimization For the NSP3 Macrodomain of Sars-Cov-2. Biorxiv 2022.
ISSN: ISSN 2692-8205
PubMed: 35794891
DOI: 10.1101/2022.06.27.497816