Bromine in PDB 8djy: The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 6-Bromo-2-(4,5-Dihydro-1H-Imidazol-2-Yl)- 3-Hydroxypyridin-4(1H)-One

The structure of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 6-Bromo-2-(4,5-Dihydro-1H-Imidazol-2-Yl)- 3-Hydroxypyridin-4(1H)-One, PDB code: 8djy 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)	44.29 / 2.50
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	75.807, 75.807, 119.978, 90, 90, 120
R / Rfree (%)	21.2 / 28.6

The structure of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 6-Bromo-2-(4,5-Dihydro-1H-Imidazol-2-Yl)- 3-Hydroxypyridin-4(1H)-One 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 6-Bromo-2-(4,5-Dihydro-1H-Imidazol-2-Yl)- 3-Hydroxypyridin-4(1H)-One (pdb code 8djy). 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 6-Bromo-2-(4,5-Dihydro-1H-Imidazol-2-Yl)- 3-Hydroxypyridin-4(1H)-One, PDB code: 8djy:

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 6-Bromo-2-(4,5-Dihydro-1H-Imidazol-2-Yl)- 3-Hydroxypyridin-4(1H)-One


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 6-Bromo-2-(4,5-Dihydro-1H-Imidazol-2-Yl)- 3-Hydroxypyridin-4(1H)-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:128.1 occ:1.00 BR11 A:U3L201 0.0 128.1 1.0 C10 A:U3L201 1.9 71.4 1.0 N09 A:U3L201 3.0 66.9 1.0 C12 A:U3L201 3.0 61.8 1.0 H091 A:U3L201 3.0 80.4 1.0 H121 A:U3L201 3.1 74.3 1.0 C A:GLU198 3.5 66.7 1.0 O A:GLU198 3.5 67.6 1.0 O A:GLY197 4.0 70.7 1.0 C A:GLY197 4.3 70.8 1.0 CA A:GLU198 4.3 63.8 1.0 C03 A:U3L201 4.3 61.2 1.0 C13 A:U3L201 4.4 56.2 1.0 N A:GLU198 4.4 67.9 1.0 C02 A:U3L201 4.9 56.8 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