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

The structure of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 4-(Benzyloxy)-6-Bromo-3-Hydroxypicolinic Acid, PDB code: 8ddb 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)	58.02 / 2.15
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	76.228, 76.228, 121.608, 90, 90, 120
R / Rfree (%)	19.2 / 24.1

The structure of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 4-(Benzyloxy)-6-Bromo-3-Hydroxypicolinic Acid 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-Hydroxypicolinic Acid (pdb code 8ddb). 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-Hydroxypicolinic Acid, PDB code: 8ddb:

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-Hydroxypicolinic Acid


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-Hydroxypicolinic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Br304 b:129.2 occ:1.00 BR09 A:R6X304 0.0 129.2 1.0 C08 A:R6X304 1.9 87.8 1.0 N07 A:R6X304 3.0 74.5 1.0 C10 A:R6X304 3.0 62.9 1.0 H071 A:R6X304 3.1 89.5 1.0 H101 A:R6X304 3.1 75.6 1.0 O A:GLU197 3.6 91.5 1.0 O A:HOH410 3.6 92.0 1.0 O A:HOH448 3.9 73.0 1.0 C03 A:R6X304 4.4 63.6 1.0 C11 A:R6X304 4.4 61.5 1.0 C A:GLU197 4.5 91.8 1.0 O A:HOH474 4.5 68.3 1.0 CA A:GLU197 4.7 90.6 1.0 C02 A:R6X304 4.9 54.3 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