Manganese in PDB 7v04: The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 6-Bromo-3-Hydroxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide

The structure of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 6-Bromo-3-Hydroxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide, PDB code: 7v04 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)	65.32 / 1.91
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	75.421, 75.421, 119.317, 90, 90, 120
R / Rfree (%)	19.7 / 23.5

The structure of The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 6-Bromo-3-Hydroxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Manganese atom in the The N-Terminal Domain of Pa Endonuclease From the Influenza H1N1 Viral Polymerase in Complex with 6-Bromo-3-Hydroxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide (pdb code 7v04). 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 6-Bromo-3-Hydroxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide, PDB code: 7v04:
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 6-Bromo-3-Hydroxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide


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 6-Bromo-3-Hydroxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:35.5 occ:1.00 O12 A:PQO303 2.1 35.1 1.0 O A:ILE120 2.1 36.9 1.0 O01 A:PQO303 2.1 38.2 1.0 OE2 A:GLU119 2.2 39.1 1.0 OD2 A:ASP108 2.2 36.3 1.0 NE2 A:HIS41 2.3 39.2 1.0 C11 A:PQO303 2.7 36.3 1.0 C02 A:PQO303 2.8 32.9 1.0 CE1 A:HIS41 3.0 39.5 1.0 CG A:ASP108 3.1 33.9 1.0 CD A:GLU119 3.2 40.1 1.0 OD1 A:ASP108 3.3 37.5 1.0 C A:ILE120 3.3 38.6 1.0 CD2 A:HIS41 3.4 37.1 1.0 OE1 A:GLU119 3.7 39.4 1.0 MN A:MN302 3.7 40.2 1.0 N A:ILE120 3.8 36.7 1.0 CA A:ILE120 4.0 34.5 1.0 NZ A:LYS134 4.0 39.7 1.0 O A:HOH407 4.1 39.5 1.0 ND1 A:HIS41 4.2 40.0 1.0 C10 A:PQO303 4.2 40.7 1.0 C03 A:PQO303 4.3 41.8 1.0 O A:HOH414 4.3 35.6 1.0 N A:GLY121 4.3 34.5 1.0 CG A:GLU119 4.4 33.7 1.0 CG A:HIS41 4.4 40.4 1.0 CB A:ILE120 4.4 35.5 1.0 CB A:ASP108 4.5 34.1 1.0 CE A:LYS134 4.6 38.4 1.0 CA A:GLY121 4.6 33.2 1.0 H101 A:PQO303 4.7 48.9 1.0 C A:GLU119 4.7 36.8 1.0 OE2 A:GLU80 4.8 37.4 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 6-Bromo-3-Hydroxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide


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 6-Bromo-3-Hydroxy-4-Oxo-1,4- Dihydropyridine-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn302 b:40.2 occ:1.00 O01 A:PQO303 2.0 38.2 1.0 O06 A:PQO303 2.2 39.2 1.0 OD1 A:ASP108 2.2 37.5 1.0 OE2 A:GLU80 2.2 37.4 1.0 O A:HOH445 2.2 34.5 1.0 O A:HOH407 2.2 39.5 1.0 C04 A:PQO303 3.0 46.3 1.0 C02 A:PQO303 3.0 32.9 1.0 CG A:ASP108 3.2 33.9 1.0 CD A:GLU80 3.3 42.5 1.0 C03 A:PQO303 3.4 41.8 1.0 OD2 A:ASP108 3.7 36.3 1.0 MN A:MN301 3.7 35.5 1.0 CE1 A:HIS41 3.8 39.5 1.0 OE1 A:GLU80 4.1 44.7 1.0 CG A:GLU80 4.1 42.8 1.0 O A:PRO107 4.2 38.9 1.0 O A:HOH406 4.3 48.4 1.0 N05 A:PQO303 4.3 48.3 1.0 CB A:GLU80 4.3 36.9 1.0 O A:LEU106 4.3 38.2 1.0 C11 A:PQO303 4.4 36.3 1.0 OE1 A:GLU119 4.4 39.4 1.0 CB A:ASP108 4.4 34.1 1.0 NE2 A:HIS41 4.5 39.2 1.0 CA A:ASP108 4.5 36.8 1.0 C A:PRO107 4.5 37.9 1.0 H051 A:PQO303 4.6 57.9 1.0 OE2 A:GLU119 4.6 39.1 1.0 O A:HOH465 4.6 56.5 1.0 N A:ASP108 4.7 32.9 1.0 N07 A:PQO303 4.8 42.6 1.0 O12 A:PQO303 4.8 35.1 1.0 ND1 A:HIS41 4.9 40.0 1.0 CA A:GLU80 5.0 40.4 1.0 CD A:GLU119 5.0 40.1 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