Bromine in PDB 8azm: Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 8BR-Adpr

All present enzymatic activity of Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 8BR-Adpr:
3.4.19.12;

The structure of Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 8BR-Adpr, PDB code: 8azm 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)	46.51 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.406, 74.755, 82.774, 90, 90, 90
R / Rfree (%)	23.2 / 28.1

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

Bromine binding site 1 out of 2 in the Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 8BR-Adpr


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 8BR-Adpr within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:107.4 occ:1.00 BR28 A:OI6201 0.0 107.4 1.0 C8 A:OI6201 1.9 38.4 1.0 N7 A:OI6201 2.8 36.1 1.0 N9 A:OI6201 3.0 36.4 1.0 O A:HOH339 3.1 42.6 1.0 C2' A:OI6201 3.2 38.5 1.0 CA A:GLY48 3.4 39.7 1.0 O A:HOH329 3.5 45.9 1.0 C1' A:OI6201 3.6 37.6 1.0 O2' A:OI6201 3.7 43.3 1.0 O2A A:OI6201 3.9 35.9 1.0 C A:GLY48 4.0 35.1 1.0 C5 A:OI6201 4.0 35.6 1.0 N A:VAL49 4.0 32.6 1.0 O5' A:OI6201 4.0 39.6 1.0 C4 A:OI6201 4.0 34.3 1.0 O4' A:OI6201 4.2 36.8 1.0 PA A:OI6201 4.3 35.5 1.0 CE2 A:PHE156 4.4 33.3 1.0 O1A A:OI6201 4.4 38.1 1.0 N A:GLY48 4.5 42.0 1.0 C3' A:OI6201 4.5 37.8 1.0 CG2 A:VAL49 4.6 34.2 1.0 C4' A:OI6201 4.8 38.4 1.0 O A:GLY48 4.8 31.4 1.0 C5' A:OI6201 4.9 34.6 1.0

Bromine binding site 2 out of 2 in the Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 8BR-Adpr


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 8BR-Adpr within 5.0Å range: probe atom residue distance (Å) B Occ B:Br201 b:110.7 occ:1.00 BR28 B:OI6201 0.0 110.7 1.0 C8 B:OI6201 1.9 41.2 1.0 N7 B:OI6201 2.8 36.7 1.0 N9 B:OI6201 3.0 39.4 1.0 O B:HOH351 3.1 47.5 1.0 CA B:GLY48 3.3 39.0 1.0 C2' B:OI6201 3.4 41.3 1.0 C1' B:OI6201 3.7 40.1 1.0 O2' B:OI6201 3.8 42.0 1.0 C B:GLY48 3.8 33.5 1.0 O2A B:OI6201 3.9 38.0 1.0 N B:VAL49 3.9 32.4 1.0 C5 B:OI6201 4.0 35.3 1.0 O B:HOH369 4.0 44.2 1.0 C4 B:OI6201 4.1 35.6 1.0 N B:GLY48 4.3 44.0 1.0 O5' B:OI6201 4.3 38.7 1.0 O B:HOH374 4.4 41.6 1.0 O4' B:OI6201 4.4 38.0 1.0 O1A B:OI6201 4.4 38.5 1.0 CE2 B:PHE156 4.4 34.3 1.0 PA B:OI6201 4.4 37.0 1.0 O B:GLY48 4.6 28.7 1.0 CG2 B:VAL49 4.7 33.1 1.0 C3' B:OI6201 4.7 39.0 1.0 CA B:VAL49 5.0 31.9 1.0 C4' B:OI6201 5.0 37.1 1.0

S.Sander, H.Tidow, R.Fliegert, M.Sandmann. Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with 8BR-Adpr To Be Published.