Manganese 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:

Fluorine

(F)

3 atoms

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

Manganese binding site 1 out of 2 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 Manganese with other atoms in the Mn 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:Mn301 b:55.9 occ:1.00 OE2 A:GLU119 2.2 54.3 1.0 O A:ILE120 2.3 53.2 1.0 O25 A:IJM303 2.3 54.4 1.0 O23 A:IJM303 2.3 59.5 1.0 NE2 A:HIS41 2.3 53.5 1.0 OD2 A:ASP108 2.3 51.3 1.0 C24 A:IJM303 3.0 60.8 1.0 OD1 A:ASP108 3.0 43.6 1.0 C22 A:IJM303 3.0 49.9 1.0 CG A:ASP108 3.0 47.6 1.0 CE1 A:HIS41 3.1 56.0 1.0 CD A:GLU119 3.2 62.1 1.0 CD2 A:HIS41 3.4 52.0 1.0 C A:ILE120 3.4 47.7 1.0 OE1 A:GLU119 3.8 64.0 1.0 MN A:MN302 3.8 59.0 1.0 N A:ILE120 3.9 49.5 1.0 NZ A:LYS134 4.1 60.2 1.0 CA A:ILE120 4.1 51.3 1.0 ND1 A:HIS41 4.3 52.3 1.0 O A:HOH409 4.3 52.4 1.0 O A:HOH401 4.3 48.3 1.0 C21 A:IJM303 4.4 62.9 1.0 CG A:HIS41 4.4 52.9 1.0 CG A:GLU119 4.4 58.1 1.0 CB A:ILE120 4.5 47.3 1.0 CB A:ASP108 4.5 47.8 1.0 N A:GLY121 4.5 40.1 1.0 C03 A:IJM303 4.5 53.0 1.0 CE A:LYS134 4.7 52.4 1.0 CA A:GLY121 4.8 39.9 1.0 C A:GLU119 4.8 47.8 1.0 OE2 A:GLU80 4.8 57.0 1.0 H211 A:IJM303 4.8 76.2 1.0

Manganese binding site 2 out of 2 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 Manganese with other atoms in the Mn 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:Mn302 b:59.0 occ:1.00 O01 A:IJM303 2.1 53.3 1.0 O23 A:IJM303 2.2 59.5 1.0 OE2 A:GLU80 2.3 57.0 1.0 OD1 A:ASP108 2.3 43.6 1.0 O A:HOH404 2.5 53.1 1.0 O A:HOH401 2.5 48.3 1.0 C02 A:IJM303 3.1 67.7 1.0 CD A:GLU80 3.2 54.6 1.0 C22 A:IJM303 3.2 49.9 1.0 CG A:ASP108 3.2 47.6 1.0 C03 A:IJM303 3.5 53.0 1.0 OD2 A:ASP108 3.7 51.3 1.0 MN A:MN301 3.8 55.9 1.0 OE1 A:GLU80 3.8 66.2 1.0 CE1 A:HIS41 3.8 56.0 1.0 CG A:GLU80 4.0 52.4 1.0 CB A:GLU80 4.1 51.1 1.0 O A:PRO107 4.1 47.9 1.0 O26 A:IJM303 4.2 77.5 1.0 O A:LEU106 4.2 59.2 1.0 OE1 A:GLU119 4.3 64.0 1.0 CB A:ASP108 4.3 47.8 1.0 NE2 A:HIS41 4.4 53.5 1.0 C A:PRO107 4.4 50.6 1.0 CA A:ASP108 4.5 56.2 1.0 C24 A:IJM303 4.5 60.8 1.0 OE2 A:GLU119 4.6 54.3 1.0 N A:ASP108 4.7 52.1 1.0 O25 A:IJM303 4.8 54.4 1.0 CA A:GLU80 4.9 50.4 1.0 CD A:GLU119 4.9 62.1 1.0 ND1 A:HIS41 4.9 52.3 1.0 N04 A:IJM303 5.0 67.6 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