Manganese in PDB 4m5u: 5-(4-Fluorophenyl)-3-Hydroxy-6-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl]-1, 2-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease

The structure of 5-(4-Fluorophenyl)-3-Hydroxy-6-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl]-1, 2-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease, PDB code: 4m5u was solved by J.D.Bauman, D.Patel, K.Das, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.95 / 2.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	88.361, 100.119, 66.533, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 20.6

The structure of 5-(4-Fluorophenyl)-3-Hydroxy-6-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl]-1, 2-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Manganese atom in the 5-(4-Fluorophenyl)-3-Hydroxy-6-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl]-1, 2-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease (pdb code 4m5u). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 3 binding sites of Manganese where determined in the 5-(4-Fluorophenyl)-3-Hydroxy-6-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl]-1, 2-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease, PDB code: 4m5u:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the 5-(4-Fluorophenyl)-3-Hydroxy-6-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl]-1, 2-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of 5-(4-Fluorophenyl)-3-Hydroxy-6-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl]-1, 2-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:37.3 occ:1.00 OD2 A:ASP108 2.2 33.0 1.0 O04 A:20F305 2.2 36.7 1.0 O A:ILE120 2.2 33.7 1.0 OE2 A:GLU119 2.2 38.4 1.0 O01 A:20F305 2.3 38.6 1.0 NE2 A:HIS41 2.3 30.9 1.0 C02 A:20F305 2.8 44.5 1.0 C03 A:20F305 2.9 30.6 1.0 CG A:ASP108 3.1 31.3 1.0 CE1 A:HIS41 3.1 26.7 1.0 CD A:GLU119 3.1 35.4 1.0 OD1 A:ASP108 3.3 33.5 1.0 C A:ILE120 3.3 36.0 1.0 CD2 A:HIS41 3.4 24.8 1.0 OE1 A:GLU119 3.7 39.7 1.0 N A:ILE120 3.7 25.9 1.0 MN A:MN302 3.9 67.4 1.0 CA A:ILE120 4.0 28.9 1.0 O A:HOH431 4.0 33.1 1.0 O A:HOH448 4.1 43.5 1.0 CG A:GLU119 4.1 29.5 1.0 NZ A:LYS134 4.1 36.9 1.0 N26 A:20F305 4.2 40.5 1.0 C05 A:20F305 4.2 27.7 1.0 ND1 A:HIS41 4.2 33.0 1.0 CB A:ILE120 4.3 33.3 1.0 O A:HOH417 4.3 43.4 1.0 N A:GLY121 4.4 38.7 1.0 CG A:HIS41 4.4 32.1 1.0 CB A:ASP108 4.5 34.6 1.0 CA A:GLY121 4.6 30.6 1.0 C A:GLU119 4.6 37.0 1.0 CE A:LYS134 4.7 40.2 1.0 OE1 A:GLU80 4.8 32.3 1.0 CG2 A:ILE120 5.0 28.1 1.0 CA A:GLU119 5.0 36.5 1.0

Manganese binding site 2 out of 3 in the 5-(4-Fluorophenyl)-3-Hydroxy-6-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl]-1, 2-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of 5-(4-Fluorophenyl)-3-Hydroxy-6-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl]-1, 2-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn302 b:67.4 occ:1.00 O04 A:20F305 2.1 36.7 1.0 OD1 A:ASP108 2.2 33.5 1.0 O A:HOH430 2.2 36.1 1.0 OE1 A:GLU80 2.2 32.3 1.0 O A:HOH431 2.2 33.1 1.0 O A:HOH422 2.2 36.4 1.0 C03 A:20F305 3.1 30.6 1.0 CG A:ASP108 3.3 31.3 1.0 CD A:GLU80 3.3 34.0 1.0 C05 A:20F305 3.4 27.7 1.0 MN A:MN303 3.8 0.5 1.0 OD2 A:ASP108 3.8 33.0 1.0 MN A:MN301 3.9 37.3 1.0 O A:HOH425 4.0 56.9 1.0 CE1 A:HIS41 4.0 26.7 1.0 O A:PRO107 4.0 33.0 1.0 CG A:GLU80 4.1 25.3 1.0 O A:HOH421 4.1 56.9 1.0 OE2 A:GLU80 4.1 36.8 1.0 O A:LEU106 4.2 33.0 1.0 CB A:GLU80 4.3 35.3 1.0 C A:PRO107 4.3 33.6 1.0 OE1 A:GLU119 4.4 39.7 1.0 C02 A:20F305 4.4 44.5 1.0 CA A:ASP108 4.4 30.9 1.0 CB A:ASP108 4.4 34.6 1.0 N A:ASP108 4.4 30.9 1.0 OE2 A:GLU119 4.5 38.4 1.0 O A:HOH448 4.6 43.5 1.0 NE2 A:HIS41 4.6 30.9 1.0 C06 A:20F305 4.7 37.8 1.0 CA A:GLU80 4.8 31.0 1.0 CD A:GLU119 4.9 35.4 1.0 O01 A:20F305 4.9 38.6 1.0 C A:LEU106 5.0 44.3 1.0 ND1 A:HIS41 5.0 33.0 1.0

Manganese binding site 3 out of 3 in the 5-(4-Fluorophenyl)-3-Hydroxy-6-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl]-1, 2-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of 5-(4-Fluorophenyl)-3-Hydroxy-6-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl]-1, 2-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn303 b:0.5 occ:1.00 O A:HOH425 2.2 56.9 1.0 O A:HOH422 2.2 36.4 1.0 OE2 A:GLU80 3.2 36.8 1.0 OE1 A:GLU80 3.3 32.3 1.0 CD A:GLU80 3.6 34.0 1.0 O A:HOH430 3.7 36.1 1.0 C08 A:20F305 3.7 36.6 1.0 MN A:MN302 3.8 67.4 1.0 OH A:TYR24 4.0 0.1 1.0 C05 A:20F305 4.0 27.7 1.0 C09 A:20F305 4.0 38.2 1.0 O A:HOH413 4.1 49.5 1.0 C07 A:20F305 4.1 35.9 1.0 O A:HOH432 4.4 43.8 1.0 C06 A:20F305 4.6 37.8 1.0 O A:HOH443 4.6 70.0 1.0 C10 A:20F305 4.7 37.3 1.0 O A:HOH421 4.7 56.9 1.0 CE2 A:TYR24 4.7 98.0 1.0 C12 A:20F305 4.7 34.8 1.0 CZ A:TYR24 4.8 0.2 1.0 C03 A:20F305 5.0 30.6 1.0 C11 A:20F305 5.0 31.8 1.0

A.K.Parhi, A.Xiang, J.D.Bauman, D.Patel, R.S.Vijayan, K.Das, E.Arnold, E.J.Lavoie. Phenyl Substituted 3-Hydroxypyridin-2(1H)-Ones: Inhibitors of Influenza A Endonuclease. Bioorg.Med.Chem. V. 21 6435 2013.
ISSN: ISSN 0968-0896
PubMed: 24055080
DOI: 10.1016/J.BMC.2013.08.053