Fluorine in PDB 6nel: 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid Bound to Influenza 2009 PH1N1 Endonuclease

The structure of 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid Bound to Influenza 2009 PH1N1 Endonuclease, PDB code: 6nel was solved by J.D.Bauman, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.64 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	88.250, 101.270, 66.570, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 22.6

The structure of 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid Bound to Influenza 2009 PH1N1 Endonuclease also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Manganese	(Mn)	2 atoms

The binding sites of Fluorine atom in the 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid Bound to Influenza 2009 PH1N1 Endonuclease (pdb code 6nel). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid Bound to Influenza 2009 PH1N1 Endonuclease, PDB code: 6nel:

Fluorine binding site 1 out of 1 in the 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid Bound to Influenza 2009 PH1N1 Endonuclease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid Bound to Influenza 2009 PH1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:34.2 occ:1.00 F21 A:KKV304 0.0 34.2 1.0 C20 A:KKV304 1.4 35.4 1.0 C22 A:KKV304 2.3 36.3 1.0 C19 A:KKV304 2.4 36.0 1.0 H221 A:KKV304 2.5 43.5 1.0 H191 A:KKV304 2.5 43.2 1.0 HB1 A:ALA20 2.8 50.7 1.0 HD13 A:ILE38 2.9 43.9 1.0 HD2 A:TYR24 3.2 94.2 1.0 HD11 A:ILE38 3.3 43.9 1.0 HE2 A:TYR24 3.3 96.5 1.0 HB3 A:ALA20 3.5 50.7 1.0 CD1 A:ILE38 3.5 36.6 1.0 CD2 A:TYR24 3.6 78.5 1.0 CB A:ALA20 3.6 42.3 1.0 C23 A:KKV304 3.6 36.4 1.0 CE2 A:TYR24 3.6 80.4 1.0 C18 A:KKV304 3.6 37.0 1.0 HA A:MET21 3.8 53.4 1.0 HG12 A:ILE38 3.8 39.5 1.0 HG2 A:MET21 3.9 49.0 1.0 C A:ALA20 3.9 44.9 1.0 N A:MET21 4.1 43.8 1.0 HG21 A:ILE38 4.1 36.9 1.0 O A:ALA20 4.1 46.6 1.0 C17 A:KKV304 4.1 36.6 1.0 CG1 A:ILE38 4.3 33.0 1.0 HD12 A:ILE38 4.3 43.9 1.0 HB2 A:ALA20 4.3 50.7 1.0 H231 A:KKV304 4.3 43.6 1.0 H A:MET21 4.4 52.5 1.0 H181 A:KKV304 4.4 44.4 1.0 CA A:ALA20 4.4 44.5 1.0 HG3 A:MET21 4.4 49.0 1.0 O A:HOH449 4.4 0.3 1.0 CA A:MET21 4.4 44.5 1.0 HG23 A:ILE38 4.4 36.9 1.0 CG A:TYR24 4.6 77.6 1.0 CG A:MET21 4.6 40.9 1.0 O A:HOH480 4.6 67.8 1.0 CZ A:TYR24 4.6 83.6 1.0 HB2 A:TYR24 4.7 85.2 1.0 CG2 A:ILE38 4.7 30.7 1.0 HE2 A:LYS34 4.7 67.3 1.0 HA A:ALA20 4.7 53.3 1.0 HZ3 A:LYS34 5.0 71.6 1.0 HG13 A:ILE38 5.0 39.5 1.0

H.Y.Sagong, J.D.Bauman, A.Nogales, L.Martinez-Sobrido, E.Arnold, E.J.Lavoie. Aryl and Arylalkyl Substituted 3-Hydroxypyridin-2(1H)-Ones: Synthesis and Evaluation As Inhibitors of Influenza A Endonuclease. Chemmedchem V. 14 1204 2019.
ISSN: ESSN 1860-7187
PubMed: 30983160
DOI: 10.1002/CMDC.201900084