Fluorine in PDB 8t94: Influenza Pan Endonuclease with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid

The structure of Influenza Pan Endonuclease with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid, PDB code: 8t94 was solved by A.J.Kohlbrand, S.M.Cohen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.81 / 2.11
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	75.986, 75.986, 120.791, 90, 90, 120
R / Rfree (%)	22.4 / 25.8

The structure of Influenza Pan Endonuclease with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Fluorine atom in the Influenza Pan Endonuclease with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid (pdb code 8t94). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Influenza Pan Endonuclease with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid, PDB code: 8t94:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Influenza Pan Endonuclease with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Influenza Pan Endonuclease with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:74.0 occ:1.00 F18 A:IJM303 0.0 74.0 1.0 C17 A:IJM303 1.4 68.7 1.0 F20 A:IJM303 2.2 71.0 1.0 F19 A:IJM303 2.2 69.8 1.0 C16 A:IJM303 2.4 70.3 1.0 H211 A:IJM303 2.7 83.9 1.0 C21 A:IJM303 3.1 69.4 1.0 C06 A:IJM303 3.2 70.1 1.0 C05 A:IJM303 3.3 67.7 1.0 C15 A:IJM303 3.4 75.8 1.0 NH1 A:ARG196 3.5 79.9 1.0 H151 A:IJM303 3.5 91.5 1.0 CB A:HIS41 3.6 54.5 1.0 CG A:HIS41 3.8 59.4 1.0 O A:ALA37 3.9 60.0 1.0 CZ A:ARG196 3.9 78.6 1.0 C24 A:IJM303 4.1 65.6 1.0 NH2 A:ARG196 4.1 83.3 1.0 CD2 A:HIS41 4.2 51.6 1.0 ND1 A:HIS41 4.3 54.5 1.0 C A:ALA37 4.3 56.8 1.0 C07 A:IJM303 4.4 70.0 1.0 N04 A:IJM303 4.5 67.4 1.0 O25 A:IJM303 4.5 63.4 1.0 CB A:ALA37 4.6 54.2 1.0 C09 A:IJM303 4.6 78.7 1.0 NE A:ARG196 4.8 81.6 1.0 N A:ILE38 4.8 59.5 1.0 CA A:ILE38 4.8 64.0 1.0 NE2 A:HIS41 4.9 61.4 1.0 CE1 A:HIS41 5.0 53.6 1.0

Fluorine binding site 2 out of 3 in the Influenza Pan Endonuclease with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Influenza Pan Endonuclease with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:69.8 occ:1.00 F19 A:IJM303 0.0 69.8 1.0 C17 A:IJM303 1.4 68.7 1.0 F20 A:IJM303 2.2 71.0 1.0 F18 A:IJM303 2.2 74.0 1.0 C16 A:IJM303 2.4 70.3 1.0 C05 A:IJM303 2.9 67.7 1.0 C06 A:IJM303 3.0 70.1 1.0 N04 A:IJM303 3.3 67.4 1.0 CD1 A:ILE38 3.4 77.2 1.0 C21 A:IJM303 3.4 69.4 1.0 H041 A:IJM303 3.6 81.4 1.0 C15 A:IJM303 3.6 75.8 1.0 O A:HOH411 3.6 65.2 1.0 H211 A:IJM303 3.8 83.9 1.0 H151 A:IJM303 3.8 91.5 1.0 ND1 A:HIS41 4.0 54.5 1.0 C03 A:IJM303 4.1 59.6 1.0 CA A:ILE38 4.2 64.0 1.0 CG A:HIS41 4.2 59.4 1.0 CG1 A:ILE38 4.2 61.2 1.0 C24 A:IJM303 4.3 65.6 1.0 CB A:HIS41 4.3 54.5 1.0 C07 A:IJM303 4.3 70.0 1.0 C22 A:IJM303 4.5 57.7 1.0 O A:ALA37 4.6 60.0 1.0 CB A:ILE38 4.6 64.3 1.0 N A:ILE38 4.7 59.5 1.0 CE1 A:HIS41 4.7 53.6 1.0 C09 A:IJM303 4.7 78.7 1.0 CG2 A:ILE38 4.7 62.9 1.0 C A:ALA37 4.8 56.8 1.0 H071 A:IJM303 5.0 84.6 1.0 CD2 A:HIS41 5.0 51.6 1.0

Fluorine binding site 3 out of 3 in the Influenza Pan Endonuclease with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Influenza Pan Endonuclease with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:71.0 occ:1.00 F20 A:IJM303 0.0 71.0 1.0 C17 A:IJM303 1.4 68.7 1.0 F19 A:IJM303 2.2 69.8 1.0 F18 A:IJM303 2.2 74.0 1.0 H151 A:IJM303 2.3 91.5 1.0 C16 A:IJM303 2.4 70.3 1.0 C15 A:IJM303 2.7 75.8 1.0 N A:ILE38 3.1 59.5 1.0 C A:ALA37 3.1 56.8 1.0 CA A:ILE38 3.2 64.0 1.0 O A:ALA37 3.3 60.0 1.0 CD1 A:ILE38 3.3 77.2 1.0 CG1 A:ILE38 3.3 61.2 1.0 CB A:ALA37 3.5 54.2 1.0 C06 A:IJM303 3.7 70.1 1.0 CB A:ILE38 3.9 64.3 1.0 CA A:ALA37 3.9 53.2 1.0 C09 A:IJM303 4.1 78.7 1.0 O A:LYS34 4.2 60.6 1.0 C05 A:IJM303 4.3 67.7 1.0 NH2 A:ARG196 4.3 83.3 1.0 C A:ILE38 4.5 58.1 1.0 H211 A:IJM303 4.6 83.9 1.0 CB A:HIS41 4.6 54.5 1.0 CZ A:ARG196 4.7 78.6 1.0 CG2 A:ILE38 4.7 62.9 1.0 C21 A:IJM303 4.7 69.4 1.0 C07 A:IJM303 4.8 70.0 1.0 NH1 A:ARG196 4.8 79.9 1.0 O A:ILE38 4.9 56.9 1.0 C08 A:IJM303 4.9 69.0 1.0 N A:ALA37 5.0 54.6 1.0

A.J.Kohlbrand, R.W.Stokes, B.Sankaran, S.M.Cohen. Structural Studies of Inhibitors with Clinically Relevant Influenza Endonuclease Variants. Biochemistry V. 63 264 2024.
ISSN: ISSN 0006-2960
PubMed: 38190441
DOI: 10.1021/ACS.BIOCHEM.3C00536