Bromine in PDB 8djv: The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 6-Bromo-3-Hydroxy-N-Methoxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide

The structure of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 6-Bromo-3-Hydroxy-N-Methoxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide, PDB code: 8djv 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)	37.23 / 2.08
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.465, 74.465, 120.259, 90, 90, 120
R / Rfree (%)	26.3 / 29.1

The structure of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 6-Bromo-3-Hydroxy-N-Methoxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide 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-N-Methoxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide (pdb code 8djv). 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-N-Methoxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide, PDB code: 8djv:

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-N-Methoxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide


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-N-Methoxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:82.3 occ:1.00 BR11 A:U3U303 0.0 82.3 1.0 C10 A:U3U303 1.9 50.2 1.0 N09 A:U3U303 3.0 40.2 1.0 C12 A:U3U303 3.0 38.3 1.0 H121 A:U3U303 3.1 46.0 1.0 C A:GLU198 3.3 46.3 1.0 O A:GLU198 3.4 45.0 1.0 O A:GLY197 3.6 49.9 1.0 O A:HOH408 3.7 42.8 1.0 C A:GLY197 3.8 56.9 1.0 O A:HOH410 4.0 46.1 1.0 CA A:GLU198 4.0 47.8 1.0 N A:GLU198 4.1 55.4 1.0 C03 A:U3U303 4.4 42.7 1.0 C13 A:U3U303 4.4 34.6 1.0 CA A:GLY197 4.5 52.0 1.0 N A:GLY197 4.9 57.6 1.0 O A:HOH429 4.9 43.5 1.0 C02 A:U3U303 4.9 33.6 1.0 H051 A:U3U303 5.0 60.1 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