Fluorine in PDB 8t6z: Influenza Pan Endonuclease I38T 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 I38T Mutant with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid, PDB code: 8t6z 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)	65.74 / 1.91
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	75.915, 75.915, 120.631, 90, 90, 120
R / Rfree (%)	22.8 / 26.6

The structure of Influenza Pan Endonuclease I38T 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 I38T Mutant with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid (pdb code 8t6z). 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 I38T Mutant with 6-(4-(1H-Tetrazol-5-Yl)-2- (Trifluoromethyl)Phenyl)-3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid, PDB code: 8t6z:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Influenza Pan Endonuclease I38T 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 I38T 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:64.5 occ:1.00 F18 A:IJM303 0.0 64.5 1.0 C17 A:IJM303 1.4 63.2 1.0 F19 A:IJM303 2.2 62.7 1.0 F20 A:IJM303 2.3 63.7 1.0 C16 A:IJM303 2.4 68.2 1.0 C05 A:IJM303 2.8 71.1 1.0 C06 A:IJM303 2.9 71.0 1.0 N04 A:IJM303 3.2 67.6 1.0 C21 A:IJM303 3.3 62.9 1.0 H041 A:IJM303 3.4 81.7 1.0 C15 A:IJM303 3.5 68.4 1.0 O A:HOH421 3.6 51.6 1.0 H211 A:IJM303 3.7 76.2 1.0 H151 A:IJM303 3.8 82.8 1.0 O A:HOH410 3.8 77.2 1.0 ND1 A:HIS41 4.0 52.3 1.0 C03 A:IJM303 4.0 53.0 1.0 OG1 A:THR38 4.0 60.1 1.0 C24 A:IJM303 4.1 60.8 1.0 CA A:THR38 4.2 54.0 1.0 C07 A:IJM303 4.2 66.2 1.0 CG A:HIS41 4.3 52.9 1.0 CB A:HIS41 4.4 51.9 1.0 C22 A:IJM303 4.4 49.9 1.0 CB A:THR38 4.6 61.4 1.0 CE1 A:HIS41 4.6 56.0 1.0 C09 A:IJM303 4.7 75.0 1.0 N A:THR38 4.7 45.9 1.0 O A:ALA37 4.7 46.5 1.0 CG2 A:THR38 4.8 57.4 1.0 O A:HOH420 4.9 54.1 1.0 C A:ALA37 4.9 39.5 1.0 H071 A:IJM303 4.9 80.1 1.0 O25 A:IJM303 4.9 54.4 1.0 C08 A:IJM303 5.0 69.3 1.0

Fluorine binding site 2 out of 3 in the Influenza Pan Endonuclease I38T 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 I38T 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:62.7 occ:1.00 F19 A:IJM303 0.0 62.7 1.0 C17 A:IJM303 1.4 63.2 1.0 F20 A:IJM303 2.2 63.7 1.0 F18 A:IJM303 2.2 64.5 1.0 H151 A:IJM303 2.3 82.8 1.0 C16 A:IJM303 2.4 68.2 1.0 C15 A:IJM303 2.7 68.4 1.0 N A:THR38 3.0 45.9 1.0 C A:ALA37 3.1 39.5 1.0 CA A:THR38 3.2 54.0 1.0 O A:ALA37 3.3 46.5 1.0 OG1 A:THR38 3.3 60.1 1.0 CB A:ALA37 3.4 41.1 1.0 C06 A:IJM303 3.7 71.0 1.0 CA A:ALA37 3.9 42.3 1.0 CB A:THR38 3.9 61.4 1.0 C09 A:IJM303 4.1 75.0 1.0 O A:LYS34 4.3 52.4 1.0 C05 A:IJM303 4.3 71.1 1.0 O A:HOH420 4.4 54.1 1.0 H211 A:IJM303 4.5 76.2 1.0 CB A:HIS41 4.5 51.9 1.0 C A:THR38 4.5 50.6 1.0 C21 A:IJM303 4.7 62.9 1.0 C07 A:IJM303 4.8 66.2 1.0 CG2 A:THR38 4.8 57.4 1.0 O A:HOH421 4.8 51.6 1.0 O A:THR38 4.9 49.9 1.0 N A:ALA37 4.9 46.3 1.0 C10 A:IJM303 5.0 81.7 1.0 C08 A:IJM303 5.0 69.3 1.0 N11 A:IJM303 5.0 71.2 1.0

Fluorine binding site 3 out of 3 in the Influenza Pan Endonuclease I38T 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 I38T 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:63.7 occ:1.00 F20 A:IJM303 0.0 63.7 1.0 C17 A:IJM303 1.4 63.2 1.0 F19 A:IJM303 2.2 62.7 1.0 F18 A:IJM303 2.3 64.5 1.0 C16 A:IJM303 2.5 68.2 1.0 H211 A:IJM303 2.7 76.2 1.0 O A:HOH420 2.7 54.1 1.0 C21 A:IJM303 3.0 62.9 1.0 C06 A:IJM303 3.3 71.0 1.0 C05 A:IJM303 3.3 71.1 1.0 C15 A:IJM303 3.4 68.4 1.0 H151 A:IJM303 3.5 82.8 1.0 CB A:HIS41 3.6 51.9 1.0 CG A:HIS41 3.9 52.9 1.0 C24 A:IJM303 3.9 60.8 1.0 O A:ALA37 4.0 46.5 1.0 O A:HOH409 4.0 52.4 1.0 ND1 A:HIS41 4.2 52.3 1.0 CD2 A:HIS41 4.3 52.0 1.0 O25 A:IJM303 4.3 54.4 1.0 C A:ALA37 4.4 39.5 1.0 N04 A:IJM303 4.5 67.6 1.0 C07 A:IJM303 4.5 66.2 1.0 CB A:ALA37 4.6 41.1 1.0 C09 A:IJM303 4.6 75.0 1.0 N A:THR38 4.7 45.9 1.0 CA A:THR38 4.8 54.0 1.0 CE1 A:HIS41 4.9 56.0 1.0 C22 A:IJM303 4.9 49.9 1.0 NE2 A:HIS41 4.9 53.5 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