Fluorine in PDB 5rtz: Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000404062

All present enzymatic activity of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000404062:
3.4.19.12;

The structure of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000404062, PDB code: 5rtz was solved by G.J.Correy, I.D.Young, M.C.Thompson, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.43 / 1.00
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	88.858, 88.858, 39.550, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 17.8

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000404062 (pdb code 5rtz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000404062, PDB code: 5rtz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000404062


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000404062 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:48.6 occ:0.78 F3 A:FHB201 0.0 48.6 0.8 H2 A:FHB201 0.7 48.9 0.2 C3 A:FHB201 1.4 48.3 0.8 C2 A:FHB201 1.6 40.8 0.2 C4 A:FHB201 2.3 48.4 0.8 C2 A:FHB201 2.3 47.8 0.8 HA2 A:GLY48 2.4 19.2 1.0 O1 A:FHB201 2.5 40.6 0.2 C3 A:FHB201 2.5 40.8 0.2 H2 A:FHB201 2.5 57.4 0.8 O4 A:FHB201 2.6 48.8 0.8 C1 A:FHB201 2.7 40.7 0.2 F3 A:FHB201 2.8 40.8 0.2 C7 A:FHB201 3.0 40.6 0.2 CA A:GLY48 3.2 16.0 1.0 H A:GLY48 3.4 18.0 1.0 C A:GLY48 3.4 15.3 1.0 HO4 A:FHB201 3.5 58.6 0.8 O A:GLY48 3.6 16.4 1.0 C1 A:FHB201 3.6 47.4 0.8 C5 A:FHB201 3.6 48.0 0.8 N A:GLY48 3.7 15.0 1.0 C4 A:FHB201 3.8 40.9 0.2 C6 A:FHB201 3.9 40.8 0.2 HB2 A:ALA52 4.0 16.9 1.0 HA3 A:GLY48 4.0 19.2 1.0 C6 A:FHB201 4.1 47.7 0.8 N A:VAL49 4.2 14.1 1.0 O2 A:FHB201 4.3 40.6 0.2 C5 A:FHB201 4.3 40.8 0.2 H5 A:FHB201 4.4 57.6 0.8 H A:VAL49 4.5 16.9 1.0 H6 A:FHB201 4.7 48.9 0.2 HB3 A:ALA52 4.8 16.9 1.0 C7 A:FHB201 4.8 46.9 0.8 HA A:VAL49 4.8 16.6 1.0 CB A:ALA52 4.8 14.1 1.0 O1 A:FHB201 4.8 46.7 0.8 O4 A:FHB201 4.9 41.0 0.2 O A:HOH438 4.9 16.0 1.0 C A:GLY47 4.9 13.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000404062


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000404062 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:40.8 occ:0.22 F3 A:FHB201 0.0 40.8 0.2 H2 A:FHB201 0.7 57.4 0.8 C3 A:FHB201 1.4 40.8 0.2 C2 A:FHB201 1.6 47.8 0.8 O1 A:FHB201 2.3 46.7 0.8 C4 A:FHB201 2.3 40.9 0.2 C2 A:FHB201 2.4 40.8 0.2 O A:HOH438 2.5 16.0 1.0 HA2 A:GLY48 2.5 19.2 1.0 C1 A:FHB201 2.6 47.4 0.8 C3 A:FHB201 2.6 48.3 0.8 O4 A:FHB201 2.6 41.0 0.2 H2 A:FHB201 2.7 48.9 0.2 C7 A:FHB201 2.8 46.9 0.8 F3 A:FHB201 2.8 48.6 0.8 HO4 A:FHB201 3.2 49.2 0.2 CA A:GLY48 3.3 16.0 1.0 HA3 A:GLY48 3.4 19.2 1.0 H A:VAL49 3.5 16.9 1.0 C5 A:FHB201 3.6 40.8 0.2 C1 A:FHB201 3.7 40.7 0.2 N A:VAL49 3.8 14.1 1.0 C A:GLY48 3.8 15.3 1.0 C6 A:FHB201 3.9 47.7 0.8 C4 A:FHB201 3.9 48.4 0.8 HG23 A:VAL49 4.0 22.3 1.0 O2 A:FHB201 4.1 46.6 0.8 HG23 A:ILE131 4.2 19.2 1.0 C6 A:FHB201 4.2 40.8 0.2 O A:HOH301 4.2 43.7 1.0 O A:HOH466 4.2 13.0 1.0 O A:HOH477 4.3 36.9 1.0 H5 A:FHB201 4.3 49.0 0.2 C5 A:FHB201 4.4 48.0 0.8 H A:ILE131 4.5 17.9 1.0 HA3 A:GLY130 4.5 19.1 1.0 N A:GLY48 4.5 15.0 1.0 H A:GLY48 4.5 18.0 1.0 HG12 A:ILE131 4.5 23.1 1.0 H6 A:FHB201 4.6 57.2 0.8 O A:GLY48 4.7 16.4 1.0 HA A:VAL49 4.8 16.6 1.0 CG2 A:VAL49 4.8 18.6 1.0 HG22 A:VAL49 4.9 22.3 1.0 CA A:VAL49 4.9 13.8 1.0 C7 A:FHB201 4.9 40.6 0.2 O4 A:FHB201 4.9 48.8 0.8 O1 A:FHB201 4.9 40.6 0.2 HD13 A:ILE131 4.9 25.0 1.0

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