Fluorine in PDB 8azl: Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 2'-Deoxy-2'- Fluoro-Adpr

All present enzymatic activity of Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 2'-Deoxy-2'- Fluoro-Adpr:
3.4.19.12;

The structure of Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 2'-Deoxy-2'- Fluoro-Adpr, PDB code: 8azl was solved by S.Sander, H.Tidow, R.Fliegert, M.Sandmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.14 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.249, 74.606, 82.563, 90, 90, 90
R / Rfree (%)	23.6 / 27.3

The binding sites of Fluorine atom in the Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 2'-Deoxy-2'- Fluoro-Adpr (pdb code 8azl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 2'-Deoxy-2'- Fluoro-Adpr, PDB code: 8azl:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 2'-Deoxy-2'- Fluoro-Adpr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 2'-Deoxy-2'- Fluoro-Adpr within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:41.7 occ:1.00 F1 A:OI3201 0.0 41.7 1.0 C2' A:OI3201 1.5 35.5 1.0 C1' A:OI3201 2.3 34.0 1.0 C3' A:OI3201 2.4 39.0 1.0 O3' A:OI3201 2.5 41.8 1.0 N9 A:OI3201 3.1 38.6 1.0 O A:HOH314 3.3 42.6 1.0 C8 A:OI3201 3.6 34.5 1.0 O A:HOH332 3.6 37.2 1.0 O4' A:OI3201 3.6 34.4 1.0 C4' A:OI3201 3.6 37.9 1.0 O A:HOH335 3.7 38.3 1.0 O A:HOH320 4.1 36.9 1.0 C4 A:OI3201 4.3 34.6 1.0 O5' A:OI3201 4.3 38.3 1.0 CE1 A:PHE156 4.4 37.7 1.0 C5' A:OI3201 4.7 38.1 1.0 CD2 A:LEU160 4.7 38.7 1.0 N7 A:OI3201 4.7 33.7 1.0 CA A:GLY130 4.8 38.7 1.0 CD1 A:PHE156 4.9 36.1 1.0 N3 A:OI3201 4.9 35.5 1.0

Fluorine binding site 2 out of 2 in the Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 2'-Deoxy-2'- Fluoro-Adpr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 2'-Deoxy-2'- Fluoro-Adpr within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:41.0 occ:1.00 F1 B:OI3201 0.0 41.0 1.0 C2' B:OI3201 1.5 39.5 1.0 C1' B:OI3201 2.3 40.9 1.0 C3' B:OI3201 2.4 36.6 1.0 O3' B:OI3201 2.5 44.3 1.0 N9 B:OI3201 3.1 37.9 1.0 O B:HOH339 3.3 46.9 1.0 O B:HOH341 3.5 38.1 1.0 C8 B:OI3201 3.5 37.4 1.0 O4' B:OI3201 3.6 36.0 1.0 O B:HOH327 3.7 36.7 1.0 C4' B:OI3201 3.7 39.2 1.0 CE2 B:PHE156 4.1 36.3 1.0 C4 B:OI3201 4.2 36.5 1.0 O5' B:OI3201 4.3 38.9 1.0 CD2 B:PHE156 4.7 32.0 1.0 C5' B:OI3201 4.7 34.7 1.0 N7 B:OI3201 4.7 35.2 1.0 CA B:GLY130 4.7 41.3 1.0 CD2 B:LEU160 4.8 35.0 1.0 N3 B:OI3201 4.9 40.1 1.0 CZ B:PHE156 5.0 33.5 1.0

S.Sander, H.Tidow, R.Fliegert, M.Sandmann. Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 2'-Deoxy-2'-Fluoro-Adpr To Be Published.