Bromine in PDB 8dhn: The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 6-Bromo-3-Hydroxy-2-(5-Methyl-1,2,4- Oxadiazol-3-Yl)Pyridin-4(1H)-One

The structure of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 6-Bromo-3-Hydroxy-2-(5-Methyl-1,2,4- Oxadiazol-3-Yl)Pyridin-4(1H)-One, PDB code: 8dhn 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)	64.98 / 2.40
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	75.034, 75.034, 121.24, 90, 90, 120
R / Rfree (%)	20.1 / 25.6

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

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-3-Hydroxy-2-(5-Methyl-1,2,4- Oxadiazol-3-Yl)Pyridin-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-3-Hydroxy-2-(5-Methyl-1,2,4- Oxadiazol-3-Yl)Pyridin-4(1H)-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:86.1 occ:1.00 BR12 A:T6U201 0.0 86.1 1.0 C11 A:T6U201 1.9 67.9 1.0 N10 A:T6U201 3.0 62.4 1.0 C13 A:T6U201 3.0 53.1 1.0 H101 A:T6U201 3.1 75.9 1.0 H131 A:T6U201 3.1 64.7 1.0 O A:GLU198 3.2 57.6 1.0 C A:GLY197 3.7 62.5 1.0 C A:GLU198 3.9 53.5 1.0 O A:HOH307 4.0 58.1 1.0 O A:HOH371 4.1 69.3 1.0 CA A:GLY197 4.3 55.0 1.0 N A:GLU198 4.3 69.9 1.0 C03 A:T6U201 4.4 52.3 1.0 C14 A:T6U201 4.4 46.0 1.0 CA A:GLU198 4.5 64.0 1.0 O A:HOH362 4.8 64.3 1.0 N A:GLY197 4.9 68.8 1.0 C02 A:T6U201 4.9 41.9 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