Manganese in PDB 8ctf: The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid

The structure of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid, PDB code: 8ctf was solved by A.J.Kohlbrand, R.W.Stokes, J.Karges, H.Seo, B.Sankaran, S.M.Cohen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.52 / 2.14
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	75.66, 75.66, 119.451, 90, 90, 120
R / Rfree (%)	20.3 / 24.3

The binding sites of Manganese atom in the The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid (pdb code 8ctf). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid, PDB code: 8ctf:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 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 The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:47.3 occ:1.00 O11 A:Q3O202 2.1 52.3 1.0 O A:ILE120 2.1 48.4 1.0 OD2 A:ASP108 2.1 54.9 1.0 NE2 A:HIS41 2.2 56.2 1.0 OE2 A:GLU119 2.3 52.7 1.0 O01 A:Q3O202 2.3 56.7 1.0 CE1 A:HIS41 2.8 54.9 1.0 C10 A:Q3O202 2.8 51.5 1.0 C02 A:Q3O202 3.0 45.3 1.0 CG A:ASP108 3.0 48.8 1.0 OD1 A:ASP108 3.2 54.7 1.0 C A:ILE120 3.2 52.8 1.0 CD A:GLU119 3.3 53.3 1.0 CD2 A:HIS41 3.4 51.4 1.0 N A:ILE120 3.6 56.1 1.0 MN A:MN204 3.8 73.4 1.0 OE1 A:GLU119 3.8 56.6 1.0 CA A:ILE120 3.9 51.3 1.0 ND1 A:HIS41 4.0 54.0 1.0 NZ A:LYS134 4.0 55.7 1.0 O A:HOH301 4.2 48.5 1.0 CB A:ILE120 4.2 62.2 1.0 C09 A:Q3O202 4.2 58.1 1.0 CG A:HIS41 4.3 57.8 1.0 O A:HOH326 4.4 46.4 1.0 N A:GLY121 4.4 55.7 1.0 CG A:GLU119 4.4 50.7 1.0 CB A:ASP108 4.4 51.3 1.0 C03 A:Q3O202 4.5 55.5 1.0 C A:GLU119 4.6 57.3 1.0 H091 A:Q3O202 4.7 70.0 1.0 CA A:GLY121 4.7 52.4 1.0 OE1 A:GLU80 4.8 50.3 1.0 O A:HOH322 4.9 67.4 1.0

Manganese binding site 2 out of 2 in the The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 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 The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 3-Hydroxy-4-Oxo-1,4-Dihydropyridine-2- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:73.4 occ:1.00 O01 A:Q3O202 2.0 56.7 1.0 OD1 A:ASP108 2.1 54.7 1.0 O05 A:Q3O202 2.2 57.1 1.0 O A:HOH310 2.3 51.6 1.0 OE1 A:GLU80 2.3 50.3 1.0 O A:HOH301 2.4 48.5 1.0 C02 A:Q3O202 3.2 45.3 1.0 C04 A:Q3O202 3.2 60.6 1.0 CG A:ASP108 3.2 48.8 1.0 CD A:GLU80 3.3 62.1 1.0 C03 A:Q3O202 3.6 55.5 1.0 OD2 A:ASP108 3.7 54.9 1.0 MN A:MN203 3.8 47.3 1.0 CE1 A:HIS41 3.9 54.9 1.0 OE2 A:GLU80 4.0 70.6 1.0 O A:LEU106 4.1 57.6 1.0 O A:PRO107 4.1 50.3 1.0 CG A:GLU80 4.1 55.2 1.0 O A:HOH312 4.2 65.4 1.0 CB A:GLU80 4.2 53.4 1.0 O A:HOH338 4.2 63.7 1.0 O06 A:Q3O202 4.2 67.4 1.0 OE1 A:GLU119 4.3 56.6 1.0 C A:PRO107 4.3 55.8 1.0 CB A:ASP108 4.3 51.3 1.0 CA A:ASP108 4.4 54.1 1.0 N A:ASP108 4.5 52.2 1.0 C10 A:Q3O202 4.5 51.5 1.0 OE2 A:GLU119 4.5 52.7 1.0 NE2 A:HIS41 4.6 56.2 1.0 O11 A:Q3O202 4.8 52.3 1.0 CD A:GLU119 4.8 53.3 1.0 ND1 A:HIS41 4.9 54.0 1.0 CA A:GLU80 4.9 57.7 1.0

R.W.Stokes, A.J.Kohlbrand, H.Seo, B.Sankaran, J.Karges, S.M.Cohen. Carboxylic Acid Isostere Derivatives of Hydroxypyridinones As Core Scaffolds For Influenza Endonuclease Inhibitors Acs Med.Chem.Lett. 2022.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.2C00434