Manganese 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:

Fluorine

(F)

3 atoms

The binding sites of Manganese 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 Manganese atom.
In total 2 binding sites of Manganese 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 Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 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 Manganese with other atoms in the Mn 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:Mn301 b:67.3 occ:1.00 O25 A:IJM303 2.1 64.1 1.0 O23 A:IJM303 2.3 69.9 1.0 O A:ILE120 2.4 94.0 1.0 OD2 A:ASP108 2.6 78.9 1.0 NE2 A:HIS41 2.7 69.8 1.0 OE2 A:GLU119 2.7 76.9 1.0 CE1 A:HIS41 2.7 71.0 1.0 C24 A:IJM303 2.8 63.0 1.0 C22 A:IJM303 2.9 67.1 1.0 OD1 A:ASP108 3.1 77.6 1.0 CG A:ASP108 3.1 60.1 1.0 C A:ILE120 3.5 71.6 1.0 CD A:GLU119 3.7 91.7 1.0 MN A:MN302 3.7 73.5 1.0 N A:ILE120 3.8 66.3 1.0 ND1 A:HIS41 3.8 91.2 1.0 CD2 A:HIS41 3.8 78.8 1.0 O A:HOH405 4.1 69.5 1.0 CA A:ILE120 4.1 83.8 1.0 O A:HOH409 4.2 65.6 1.0 C21 A:IJM303 4.2 70.4 1.0 OE1 A:GLU119 4.3 101.4 1.0 CG A:HIS41 4.4 82.0 1.0 C03 A:IJM303 4.4 63.0 1.0 N A:GLY121 4.5 62.2 1.0 CG A:GLU119 4.5 88.8 1.0 CB A:ASP108 4.6 73.7 1.0 CB A:ILE120 4.6 68.3 1.0 CE A:LYS134 4.7 72.0 1.0 H211 A:IJM303 4.7 84.8 1.0 NZ A:LYS134 4.7 86.2 1.0 OE2 A:GLU80 4.7 94.5 1.0 CA A:GLY121 4.7 61.5 1.0 C A:GLU119 4.8 71.4 1.0 O01 A:IJM303 4.9 66.8 1.0

Manganese binding site 2 out of 2 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 Manganese with other atoms in the Mn 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:Mn302 b:73.5 occ:1.00 O01 A:IJM303 2.0 66.8 1.0 O23 A:IJM303 2.0 69.9 1.0 O A:HOH409 2.4 65.6 1.0 OD1 A:ASP108 2.7 77.6 1.0 O A:HOH422 2.7 60.5 1.0 OE2 A:GLU80 2.8 94.5 1.0 C02 A:IJM303 2.9 70.1 1.0 C22 A:IJM303 3.0 67.1 1.0 CG A:ASP108 3.2 60.1 1.0 CD A:GLU80 3.4 88.9 1.0 C03 A:IJM303 3.4 63.0 1.0 OD2 A:ASP108 3.4 78.9 1.0 MN A:MN301 3.7 67.3 1.0 OE1 A:GLU80 3.8 82.1 1.0 O26 A:IJM303 3.9 72.4 1.0 NE2 A:HIS41 4.0 69.8 1.0 O A:HOH423 4.1 60.6 1.0 CG A:GLU80 4.2 65.1 1.0 CB A:GLU80 4.3 78.2 1.0 O A:LEU106 4.3 67.0 1.0 C24 A:IJM303 4.3 63.0 1.0 CB A:ASP108 4.3 73.7 1.0 CA A:ASP108 4.4 76.8 1.0 N A:ASP108 4.5 62.7 1.0 C A:PRO107 4.6 62.0 1.0 O25 A:IJM303 4.7 64.1 1.0 OE2 A:GLU119 4.7 76.9 1.0 OE1 A:GLU119 4.8 101.4 1.0 N04 A:IJM303 4.8 74.8 1.0 O A:PRO107 4.9 84.4 1.0 CD2 A:HIS41 4.9 78.8 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