Fluorine in PDB 5rur: Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000017744334

All present enzymatic activity of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000017744334:
3.4.19.12;

The structure of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000017744334, PDB code: 5rur 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)	44.36 / 1.00
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	88.719, 88.719, 39.428, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 16.8

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000017744334 (pdb code 5rur). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000017744334, PDB code: 5rur:

Fluorine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000017744334


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 ZINC000017744334 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:37.6 occ:0.48 F10 A:FBB201 0.0 37.6 0.5 C5 A:FBB201 1.3 37.7 0.5 O A:HOH522 1.9 25.6 1.0 C4 A:FBB201 2.3 38.2 0.5 C6 A:FBB201 2.4 37.7 0.5 HG23 A:VAL49 2.4 18.6 1.0 H3 A:FBB201 2.5 45.8 0.5 H1 A:FBB201 2.5 45.3 0.5 O A:HOH498 2.6 24.1 1.0 O A:HOH463 2.8 16.8 1.0 HG22 A:VAL49 3.0 18.6 1.0 CG2 A:VAL49 3.1 15.5 1.0 O A:HOH476 3.1 27.1 1.0 HG21 A:VAL49 3.5 18.6 1.0 C3 A:FBB201 3.6 38.5 0.5 C1 A:FBB201 3.6 37.9 0.5 H A:VAL49 3.9 14.4 1.0 HB2 A:PHE156 3.9 27.4 1.0 O A:HOH530 4.1 40.9 1.0 C2 A:FBB201 4.1 38.3 0.5 HB3 A:PHE156 4.1 27.4 1.0 N A:VAL49 4.2 12.0 1.0 O A:HOH404 4.3 21.4 1.0 HA A:VAL49 4.3 14.1 1.0 CB A:VAL49 4.4 13.4 1.0 H2 A:FBB201 4.4 45.4 0.5 O A:HOH337 4.4 17.6 1.0 CB A:PHE156 4.5 22.9 1.0 CA A:VAL49 4.6 11.8 1.0 HA3 A:GLY130 4.6 18.1 1.0 O A:HOH449 4.6 13.9 1.0 O A:HOH438 4.6 21.3 1.0 HA2 A:GLY48 4.7 16.7 1.0 HB A:VAL49 4.7 16.1 1.0 H A:PHE156 4.8 23.4 1.0 C A:GLY48 4.9 12.7 1.0 O A:HOH532 5.0 32.8 1.0 O A:HOH380 5.0 18.7 1.0

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