Fluorine in PDB 8t81: Influenza Pan Endonuclease E23K Mutant 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 E23K Mutant with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid, PDB code: 8t81 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)	37.69 / 2.60
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	75.378, 75.378, 121.533, 90, 90, 120
R / Rfree (%)	24.4 / 29.5

The structure of Influenza Pan Endonuclease E23K Mutant 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 E23K Mutant with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid (pdb code 8t81). 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 E23K Mutant with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid, PDB code: 8t81:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Influenza Pan Endonuclease E23K Mutant 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 E23K Mutant 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:75.0 occ:1.00 F18 A:IJM303 0.0 75.0 1.0 C17 A:IJM303 1.4 76.1 1.0 F20 A:IJM303 2.2 70.3 1.0 F19 A:IJM303 2.2 86.4 1.0 C16 A:IJM303 2.4 69.8 1.0 H211 A:IJM303 2.5 84.8 1.0 C21 A:IJM303 2.9 70.4 1.0 O A:HOH406 3.0 78.8 1.0 C06 A:IJM303 3.1 71.0 1.0 C05 A:IJM303 3.2 73.4 1.0 C15 A:IJM303 3.3 76.2 1.0 H151 A:IJM303 3.5 91.9 1.0 CB A:HIS41 3.6 65.0 1.0 CG A:HIS41 3.8 82.0 1.0 CD2 A:HIS41 3.9 78.8 1.0 C24 A:IJM303 3.9 63.0 1.0 O A:HOH405 4.0 69.5 1.0 O A:ALA37 4.0 62.8 1.0 O25 A:IJM303 4.3 64.1 1.0 C07 A:IJM303 4.4 75.4 1.0 N04 A:IJM303 4.4 74.8 1.0 C A:ALA37 4.4 53.9 1.0 C09 A:IJM303 4.5 74.9 1.0 CB A:ALA37 4.7 63.9 1.0 CA A:ILE38 4.7 73.1 1.0 N A:ILE38 4.7 53.1 1.0 ND1 A:HIS41 4.8 91.2 1.0 O A:HOH415 4.9 72.4 1.0 NE2 A:HIS41 4.9 69.8 1.0 C22 A:IJM303 4.9 67.1 1.0 C08 A:IJM303 5.0 75.6 1.0 H041 A:IJM303 5.0 90.2 1.0

Fluorine binding site 2 out of 3 in the Influenza Pan Endonuclease E23K Mutant 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 E23K Mutant 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:86.4 occ:1.00 F19 A:IJM303 0.0 86.4 1.0 C17 A:IJM303 1.4 76.1 1.0 F20 A:IJM303 2.2 70.3 1.0 F18 A:IJM303 2.2 75.0 1.0 C16 A:IJM303 2.4 69.8 1.0 C05 A:IJM303 2.9 73.4 1.0 C06 A:IJM303 3.0 71.0 1.0 N04 A:IJM303 3.4 74.8 1.0 C21 A:IJM303 3.4 70.4 1.0 C15 A:IJM303 3.5 76.2 1.0 CG1 A:ILE38 3.6 58.0 1.0 H041 A:IJM303 3.6 90.2 1.0 H211 A:IJM303 3.7 84.8 1.0 CD2 A:HIS41 3.7 78.8 1.0 H151 A:IJM303 3.8 91.9 1.0 CA A:ILE38 3.8 73.1 1.0 O A:HOH425 4.1 59.3 1.0 CB A:ILE38 4.2 66.2 1.0 C03 A:IJM303 4.2 63.0 1.0 CB A:HIS41 4.2 65.0 1.0 C24 A:IJM303 4.2 63.0 1.0 CG A:HIS41 4.2 82.0 1.0 C07 A:IJM303 4.3 75.4 1.0 O A:HOH435 4.4 66.0 1.0 N A:ILE38 4.4 53.1 1.0 O A:ALA37 4.6 62.8 1.0 C22 A:IJM303 4.6 67.1 1.0 CG2 A:ILE38 4.6 60.7 1.0 C09 A:IJM303 4.7 74.9 1.0 C A:ALA37 4.7 53.9 1.0 CD1 A:ILE38 4.8 60.3 1.0 NE2 A:HIS41 4.8 69.8 1.0 O A:ILE38 4.9 61.2 1.0 C A:ILE38 4.9 78.3 1.0 H071 A:IJM303 5.0 90.9 1.0 C08 A:IJM303 5.0 75.6 1.0

Fluorine binding site 3 out of 3 in the Influenza Pan Endonuclease E23K Mutant 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 E23K Mutant 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:70.3 occ:1.00 F20 A:IJM303 0.0 70.3 1.0 C17 A:IJM303 1.4 76.1 1.0 F18 A:IJM303 2.2 75.0 1.0 F19 A:IJM303 2.2 86.4 1.0 H151 A:IJM303 2.3 91.9 1.0 C16 A:IJM303 2.4 69.8 1.0 C15 A:IJM303 2.6 76.2 1.0 N A:ILE38 2.9 53.1 1.0 C A:ALA37 3.0 53.9 1.0 CA A:ILE38 3.1 73.1 1.0 CG1 A:ILE38 3.2 58.0 1.0 O A:ALA37 3.3 62.8 1.0 CB A:ALA37 3.4 63.9 1.0 C06 A:IJM303 3.7 71.0 1.0 CB A:ILE38 3.7 66.2 1.0 CA A:ALA37 3.8 63.4 1.0 C09 A:IJM303 4.0 74.9 1.0 O A:LYS34 4.3 75.4 1.0 C05 A:IJM303 4.3 73.4 1.0 C A:ILE38 4.4 78.3 1.0 H211 A:IJM303 4.5 84.8 1.0 CD1 A:ILE38 4.5 60.3 1.0 O A:HOH406 4.5 78.8 1.0 CB A:HIS41 4.5 65.0 1.0 C21 A:IJM303 4.7 70.4 1.0 H141 A:IJM303 4.7 85.4 1.0 C07 A:IJM303 4.8 75.4 1.0 CG2 A:ILE38 4.8 60.7 1.0 N A:ALA37 4.9 55.0 1.0 O A:ILE38 4.9 61.2 1.0 C08 A:IJM303 4.9 75.6 1.0 C10 A:IJM303 4.9 80.1 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