Fluorine in PDB 5ru3: Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000161696

All present enzymatic activity of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000161696:
3.4.19.12;

The structure of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000161696, PDB code: 5ru3 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)	39.65 / 1.00
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	88.670, 88.670, 39.517, 90.00, 90.00, 90.00
R / Rfree (%)	14.6 / 16

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000161696 (pdb code 5ru3). 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 ZINC000000161696, PDB code: 5ru3:

Fluorine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000161696


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 ZINC000000161696 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:30.3 occ:0.47 FAG B:8H8201 0.0 30.3 0.5 CAF B:8H8201 1.4 30.4 0.5 H1 B:8H8201 2.2 36.8 0.5 CAI B:8H8201 2.3 30.7 0.5 CAB B:8H8201 2.4 30.2 0.5 HG22 B:VAL142 2.5 16.0 1.0 O B:HOH336 2.6 20.1 1.0 HG21 B:VAL142 2.8 16.0 1.0 CAC B:8H8201 2.8 29.8 0.5 HB2 B:LYS110 3.0 14.3 1.0 CG2 B:VAL142 3.1 13.3 1.0 O B:HOH343 3.3 20.9 1.0 HG11 B:VAL142 3.3 15.3 1.0 HG13 B:VAL142 3.3 15.3 1.0 NAD B:8H8201 3.6 29.6 0.5 CAH B:8H8201 3.6 30.9 0.5 CAA B:8H8201 3.6 30.5 0.5 CG1 B:VAL142 3.6 12.8 1.0 HE1 B:HIS138 3.8 21.5 1.0 HD2 B:LYS110 3.8 15.2 1.0 HG23 B:VAL142 3.8 16.0 1.0 HE2 B:HIS138 3.8 21.0 1.0 CB B:VAL142 3.9 12.5 1.0 CB B:LYS110 4.0 11.9 1.0 CAE B:8H8201 4.1 30.7 0.5 H B:LYS110 4.1 13.8 1.0 CE1 B:HIS138 4.3 17.9 1.0 NE2 B:HIS138 4.3 17.5 1.0 HA B:VAL142 4.3 14.3 1.0 H4 B:8H8201 4.4 36.6 0.5 HB3 B:LEU109 4.4 15.3 1.0 HB3 B:LYS110 4.4 14.3 1.0 N B:LYS110 4.5 11.4 1.0 HG12 B:VAL142 4.6 15.3 1.0 O B:HOH482 4.6 38.9 1.0 HA B:LYS110 4.6 13.7 1.0 CD B:LYS110 4.6 12.7 1.0 CA B:LYS110 4.6 11.4 1.0 HB B:VAL142 4.7 15.0 1.0 CA B:VAL142 4.7 11.9 1.0 CG B:LYS110 4.7 12.5 1.0 OAJ B:8H8201 4.7 31.1 0.5 O B:HOH524 4.8 39.5 1.0 HG3 B:LYS110 4.8 15.0 1.0 H2 B:8H8201 4.8 37.4 0.5 O B:HOH301 5.0 21.8 1.0 HD3 B:ARG141 5.0 35.4 1.0

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