Bromine in PDB 8dal: The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 4-(Benzyloxy)-6-Bromo-3- Hydroxypicolinonitrile

The structure of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 4-(Benzyloxy)-6-Bromo-3- Hydroxypicolinonitrile, PDB code: 8dal was solved by A.J.Kohlbrand, R.W.Stokes, J.Karges, H.Seo, B.Sankaran, S.M.Cohen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.15 / 2.20
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	75.403, 75.403, 120.436, 90, 90, 120
R / Rfree (%)	20 / 25.8

The structure of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 4-(Benzyloxy)-6-Bromo-3- Hydroxypicolinonitrile also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Bromine atom in the The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 4-(Benzyloxy)-6-Bromo-3- Hydroxypicolinonitrile (pdb code 8dal). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 4-(Benzyloxy)-6-Bromo-3- Hydroxypicolinonitrile, PDB code: 8dal:

Bromine binding site 1 out of 1 in the The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 4-(Benzyloxy)-6-Bromo-3- Hydroxypicolinonitrile


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 4-(Benzyloxy)-6-Bromo-3- Hydroxypicolinonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:76.8 occ:1.00 BR08 A:R6O201 0.0 76.8 1.0 C07 A:R6O201 1.9 58.4 1.0 N06 A:R6O201 3.0 55.8 1.0 C09 A:R6O201 3.0 50.8 1.0 H061 A:R6O201 3.1 67.2 1.0 H091 A:R6O201 3.1 61.2 1.0 O A:GLY197 3.1 76.1 1.0 O A:HOH318 3.5 68.7 1.0 O A:GLU198 3.5 63.6 1.0 C A:GLY197 3.6 64.1 1.0 C A:GLU198 3.6 57.9 1.0 N A:GLU198 4.0 61.6 1.0 CA A:GLU198 4.1 60.3 1.0 O A:HOH381 4.3 53.0 1.0 CA A:GLY197 4.3 61.8 1.0 C03 A:R6O201 4.4 46.5 1.0 C10 A:R6O201 4.4 43.9 1.0 C02 A:R6O201 4.9 42.1 1.0 N A:GLY197 5.0 64.2 1.0

R.W.Stokes, A.J.Kohlbrand, H.Seo, B.Sankaran, J.Karges, S.M.Cohen. Carboxylic Acid Isostere Derivatives of Hydroxypyridinones As Core Scaffolds For Influenza Endonuclease Inhibitors Acs Med.Chem.Lett. 2022.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.2C00434