Fluorine in PDB 4ln7: 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease

The structure of 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease, PDB code: 4ln7 was solved by J.D.Bauman, D.Patel, K.Das, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.53 / 1.73
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	89.658, 101.049, 66.616, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 20.3

The structure of 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One 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 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease (pdb code 4ln7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease, PDB code: 4ln7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One 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 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:49.5 occ:1.00 F11 A:1ZQ306 0.0 49.5 1.0 C10 A:1ZQ306 1.3 45.2 1.0 C09 A:1ZQ306 2.4 35.1 1.0 C12 A:1ZQ306 2.4 45.5 1.0 H11 A:EDO308 2.5 60.9 1.0 HG3 A:LYS34 2.5 52.9 1.0 H21 A:EDO308 2.9 66.4 1.0 C1 A:EDO308 3.2 50.8 1.0 HE3 A:LYS34 3.3 74.7 1.0 CG A:LYS34 3.4 44.0 1.0 HA A:LYS34 3.4 33.4 1.0 O1 A:EDO308 3.4 48.4 1.0 HE2 A:LYS34 3.5 74.7 1.0 HH22 A:ARG124 3.5 61.7 1.0 HD2 A:LYS34 3.5 66.0 1.0 C2 A:EDO308 3.6 55.3 1.0 C08 A:1ZQ306 3.6 27.5 1.0 HB3 A:ALA37 3.6 32.9 1.0 C13 A:1ZQ306 3.6 37.5 1.0 HO1 A:EDO308 3.6 58.0 1.0 CE A:LYS34 3.7 62.3 1.0 CD A:LYS34 3.7 55.0 1.0 HB2 A:LYS34 3.9 37.0 1.0 CB A:LYS34 4.0 30.9 1.0 HG2 A:LYS34 4.1 52.9 1.0 C07 A:1ZQ306 4.1 26.5 1.0 CA A:LYS34 4.1 27.8 1.0 H12 A:EDO308 4.2 60.9 1.0 HB1 A:ALA37 4.2 32.9 1.0 NH2 A:ARG124 4.3 51.4 1.0 H22 A:EDO308 4.3 66.4 1.0 CB A:ALA37 4.3 27.4 1.0 HH21 A:ARG124 4.4 61.7 1.0 HB2 A:ALA37 4.5 32.9 1.0 HG13 A:ILE38 4.5 28.5 1.0 O A:LYS34 4.6 27.5 1.0 O2 A:EDO308 4.6 62.5 1.0 HD3 A:LYS34 4.7 66.0 1.0 C A:LYS34 4.9 27.3 1.0 HB3 A:LYS34 4.9 37.0 1.0

Fluorine binding site 2 out of 2 in the 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One 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 2 of 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:32.7 occ:1.00 F19 A:1ZQ306 0.0 32.7 1.0 C18 A:1ZQ306 1.3 28.2 1.0 C20 A:1ZQ306 2.4 28.6 1.0 C17 A:1ZQ306 2.4 28.3 1.0 HD2 A:TYR24 2.5 90.3 1.0 HB1 A:ALA20 2.7 38.4 1.0 HD13 A:ILE38 2.8 32.7 1.0 CD2 A:TYR24 3.2 75.2 1.0 HE2 A:TYR24 3.3 94.3 1.0 HD11 A:ILE38 3.3 32.7 1.0 HB3 A:ALA20 3.3 38.4 1.0 CB A:ALA20 3.4 32.0 1.0 CD1 A:ILE38 3.5 27.2 1.0 C A:ALA20 3.6 29.7 1.0 O A:ALA20 3.6 32.6 1.0 CE2 A:TYR24 3.6 78.6 1.0 C16 A:1ZQ306 3.6 27.8 1.0 C21 A:1ZQ306 3.6 26.4 1.0 HA A:MET21 3.7 36.5 1.0 N A:MET21 3.9 30.4 1.0 HG2 A:MET21 3.9 32.9 1.0 HG12 A:ILE38 3.9 28.5 1.0 CA A:ALA20 4.1 30.4 1.0 HG21 A:ILE38 4.1 30.8 1.0 HB2 A:TYR24 4.1 85.4 1.0 C15 A:1ZQ306 4.1 26.5 1.0 HB2 A:ALA20 4.2 38.4 1.0 HD12 A:ILE38 4.2 32.7 1.0 HG3 A:MET21 4.3 32.9 1.0 H A:MET21 4.3 36.5 1.0 CA A:MET21 4.3 30.4 1.0 CG1 A:ILE38 4.3 23.8 1.0 CG A:TYR24 4.3 79.9 1.0 HA A:ALA20 4.5 36.5 1.0 HG23 A:ILE38 4.5 30.8 1.0 CG A:MET21 4.5 27.4 1.0 CG2 A:ILE38 4.7 25.7 1.0 CB A:TYR24 4.7 71.2 1.0 CZ A:TYR24 5.0 87.8 1.0

J.D.Bauman, D.Patel, S.F.Baker, R.S.Vijayan, A.Xiang, A.K.Parhi, L.Martinez-Sobrido, E.J.Lavoie, K.Das, E.Arnold. Crystallographic Fragment Screening and Structure-Based Optimization Yields A New Class of Influenza Endonuclease Inhibitors. Acs Chem.Biol. V. 8 2501 2013.
ISSN: ISSN 1554-8929
PubMed: 23978130
DOI: 10.1021/CB400400J