Manganese in PDB 4w9s: 2-(4-(1H-Tetrazol-5-Yl)Phenyl)-5-Hydroxypyrimidin-4(3H)-One Bound to Influenza 2009 H1N1 Endonuclease

The structure of 2-(4-(1H-Tetrazol-5-Yl)Phenyl)-5-Hydroxypyrimidin-4(3H)-One Bound to Influenza 2009 H1N1 Endonuclease, PDB code: 4w9s 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)	22.90 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	87.986, 101.637, 66.512, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 20.9

The binding sites of Manganese atom in the 2-(4-(1H-Tetrazol-5-Yl)Phenyl)-5-Hydroxypyrimidin-4(3H)-One Bound to Influenza 2009 H1N1 Endonuclease (pdb code 4w9s). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the 2-(4-(1H-Tetrazol-5-Yl)Phenyl)-5-Hydroxypyrimidin-4(3H)-One Bound to Influenza 2009 H1N1 Endonuclease, PDB code: 4w9s:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the 2-(4-(1H-Tetrazol-5-Yl)Phenyl)-5-Hydroxypyrimidin-4(3H)-One Bound to Influenza 2009 H1N1 Endonuclease


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of 2-(4-(1H-Tetrazol-5-Yl)Phenyl)-5-Hydroxypyrimidin-4(3H)-One Bound to Influenza 2009 H1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:29.5 occ:1.00 H011 A:3K1304 1.3 35.3 1.0 O A:ILE120 2.1 28.6 1.0 O01 A:3K1304 2.2 29.4 1.0 OD2 A:ASP108 2.2 26.6 1.0 OE2 A:GLU119 2.2 31.2 1.0 O19 A:3K1304 2.2 26.9 1.0 NE2 A:HIS41 2.3 27.1 1.0 C18 A:3K1304 2.8 28.1 1.0 C02 A:3K1304 2.9 27.9 1.0 CE1 A:HIS41 3.0 27.8 1.0 CG A:ASP108 3.1 25.6 1.0 HE1 A:HIS41 3.1 33.4 1.0 CD A:GLU119 3.2 31.1 1.0 C A:ILE120 3.3 27.8 1.0 H A:ILE120 3.3 33.0 1.0 CD2 A:HIS41 3.3 26.3 1.0 OD1 A:ASP108 3.3 25.0 1.0 HZ2 A:LYS134 3.6 54.0 1.0 HD2 A:HIS41 3.6 31.6 1.0 HB A:ILE120 3.6 35.2 1.0 MN A:MN302 3.7 45.6 1.0 N A:ILE120 3.7 27.5 1.0 OE1 A:GLU119 3.8 30.1 1.0 HZ3 A:LYS134 3.8 54.0 1.0 HE3 A:LYS134 3.9 57.0 1.0 O A:HOH505 3.9 28.7 1.0 CA A:ILE120 3.9 27.4 1.0 HA2 A:GLY121 4.0 34.4 1.0 O A:HOH477 4.0 41.6 1.0 HG3 A:GLU119 4.0 37.5 1.0 NZ A:LYS134 4.1 45.0 1.0 N17 A:3K1304 4.1 30.4 1.0 C03 A:3K1304 4.2 29.2 1.0 ND1 A:HIS41 4.2 25.3 1.0 CG A:GLU119 4.3 31.3 1.0 CB A:ILE120 4.3 29.3 1.0 CG A:HIS41 4.3 25.6 1.0 N A:GLY121 4.3 28.7 1.0 HA A:GLU119 4.4 35.4 1.0 CB A:ASP108 4.5 24.9 1.0 CE A:LYS134 4.5 47.5 1.0 HG22 A:ILE120 4.5 37.0 1.0 O A:HOH453 4.5 37.8 1.0 H031 A:3K1304 4.6 35.0 1.0 C A:GLU119 4.6 29.5 1.0 HB2 A:ASP108 4.6 29.8 1.0 CA A:GLY121 4.7 28.6 1.0 OE1 A:GLU80 4.8 29.1 1.0 HB3 A:ASP108 4.8 29.8 1.0 HA A:ILE120 4.9 32.9 1.0 HZ1 A:LYS134 4.9 54.0 1.0 HD1 A:HIS41 4.9 30.4 1.0 HG2 A:GLU119 4.9 37.5 1.0 CA A:GLU119 4.9 29.5 1.0 CG2 A:ILE120 5.0 30.8 1.0 HE2 A:LYS134 5.0 57.0 1.0

Manganese binding site 2 out of 2 in the 2-(4-(1H-Tetrazol-5-Yl)Phenyl)-5-Hydroxypyrimidin-4(3H)-One Bound to Influenza 2009 H1N1 Endonuclease


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of 2-(4-(1H-Tetrazol-5-Yl)Phenyl)-5-Hydroxypyrimidin-4(3H)-One Bound to Influenza 2009 H1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn302 b:45.6 occ:1.00 O01 A:3K1304 2.0 29.4 1.0 O A:HOH472 2.1 29.2 1.0 OE1 A:GLU80 2.2 29.1 1.0 OD1 A:ASP108 2.2 25.0 1.0 O A:HOH471 2.2 26.6 1.0 O A:HOH505 2.2 28.7 1.0 H011 A:3K1304 2.6 35.3 1.0 H031 A:3K1304 2.9 35.0 1.0 C02 A:3K1304 3.1 27.9 1.0 HE1 A:HIS41 3.1 33.4 1.0 CG A:ASP108 3.2 25.6 1.0 CD A:GLU80 3.3 29.9 1.0 C03 A:3K1304 3.4 29.2 1.0 HB2 A:GLU80 3.6 33.7 1.0 OD2 A:ASP108 3.7 26.6 1.0 MN A:MN301 3.7 29.5 1.0 CE1 A:HIS41 3.9 27.8 1.0 HA A:ASP108 3.9 30.3 1.0 O A:HOH533 4.1 46.3 1.0 O A:HOH498 4.1 38.5 1.0 HG2 A:GLU80 4.1 34.4 1.0 CG A:GLU80 4.1 28.7 1.0 O A:HOH477 4.1 41.6 1.0 OE2 A:GLU80 4.2 30.9 1.0 O A:HOH482 4.2 41.5 1.0 O A:LEU106 4.2 32.3 1.0 O A:PRO107 4.3 27.1 1.0 CB A:GLU80 4.3 28.1 1.0 C18 A:3K1304 4.4 28.1 1.0 OE1 A:GLU119 4.4 30.1 1.0 CB A:ASP108 4.4 24.9 1.0 OE2 A:GLU119 4.5 31.2 1.0 NE2 A:HIS41 4.5 27.1 1.0 HA A:GLU80 4.5 33.3 1.0 C A:PRO107 4.5 27.6 1.0 CA A:ASP108 4.5 25.3 1.0 N A:ASP108 4.6 26.6 1.0 N04 A:3K1304 4.7 29.9 1.0 O19 A:3K1304 4.8 26.9 1.0 HA A:PRO107 4.8 36.6 1.0 HB3 A:ASP108 4.8 29.8 1.0 CD A:GLU119 4.9 31.1 1.0 ND1 A:HIS41 4.9 25.3 1.0 CA A:GLU80 4.9 27.7 1.0

H.Y.Sagong, J.D.Bauman, D.Patel, K.Das, E.Arnold, E.J.Lavoie. Phenyl Substituted 4-Hydroxypyridazin-3(2H)-Ones and 5-Hydroxypyrimidin-4(3H)-Ones: Inhibitors of Influenza A Endonuclease. J.Med.Chem. V. 57 8086 2014.
ISSN: ISSN 0022-2623
PubMed: 25225968
DOI: 10.1021/JM500958X