Manganese in PDB 4m4q: 6-(4-Fluorophenyl)-3-Hydroxy-5-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl] - 1,2-Dihydropyridin-2-One Bound to Influenza 2009 H1N1 Endonuclease

The structure of 6-(4-Fluorophenyl)-3-Hydroxy-5-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl] - 1,2-Dihydropyridin-2-One Bound to Influenza 2009 H1N1 Endonuclease, PDB code: 4m4q 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)	29.74 / 2.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	87.492, 100.828, 66.616, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 21.3

The structure of 6-(4-Fluorophenyl)-3-Hydroxy-5-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl] - 1,2-Dihydropyridin-2-One Bound to Influenza 2009 H1N1 Endonuclease also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Magnesium	(Mg)	1 atom

The binding sites of Manganese atom in the 6-(4-Fluorophenyl)-3-Hydroxy-5-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl] - 1,2-Dihydropyridin-2-One Bound to Influenza 2009 H1N1 Endonuclease (pdb code 4m4q). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the 6-(4-Fluorophenyl)-3-Hydroxy-5-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl] - 1,2-Dihydropyridin-2-One Bound to Influenza 2009 H1N1 Endonuclease, PDB code: 4m4q:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the 6-(4-Fluorophenyl)-3-Hydroxy-5-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl] - 1,2-Dihydropyridin-2-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 6-(4-Fluorophenyl)-3-Hydroxy-5-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl] - 1,2-Dihydropyridin-2-One Bound to Influenza 2009 H1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:49.3 occ:1.00 O A:ILE120 2.1 58.5 1.0 OD2 A:ASP108 2.1 49.5 1.0 OE2 A:GLU119 2.2 44.9 1.0 O01 A:21A304 2.2 69.3 1.0 O04 A:21A304 2.2 56.3 1.0 NE2 A:HIS41 2.4 48.5 1.0 C02 A:21A304 2.9 61.1 1.0 C03 A:21A304 2.9 66.5 1.0 CG A:ASP108 3.0 44.1 1.0 CD A:GLU119 3.1 52.7 1.0 CE1 A:HIS41 3.1 36.0 1.0 C A:ILE120 3.2 45.7 1.0 OD1 A:ASP108 3.3 48.4 1.0 CD2 A:HIS41 3.5 57.2 1.0 NZ A:LYS134 3.6 84.5 1.0 OE1 A:GLU119 3.6 55.8 1.0 N A:ILE120 3.7 40.1 1.0 O A:HOH405 3.9 50.3 1.0 CA A:ILE120 3.9 38.5 1.0 MN A:MN302 4.0 89.2 1.0 CG A:GLU119 4.0 54.8 1.0 C05 A:21A304 4.3 53.4 1.0 ND1 A:HIS41 4.3 51.3 1.0 N19 A:21A304 4.3 49.6 1.0 N A:GLY121 4.3 47.6 1.0 CB A:ILE120 4.3 48.9 1.0 CB A:ASP108 4.4 41.9 1.0 CG A:HIS41 4.5 53.0 1.0 CA A:GLY121 4.5 52.9 1.0 C A:GLU119 4.5 42.8 1.0 CE A:LYS134 4.6 69.2 1.0 CA A:GLU119 4.9 45.3 1.0 CG2 A:ILE120 5.0 44.5 1.0 OE1 A:GLU80 5.0 61.6 1.0

Manganese binding site 2 out of 2 in the 6-(4-Fluorophenyl)-3-Hydroxy-5-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl] - 1,2-Dihydropyridin-2-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 6-(4-Fluorophenyl)-3-Hydroxy-5-[4-(1H-1,2,3,4-Tetrazol-5-Yl)Phenyl] - 1,2-Dihydropyridin-2-One Bound to Influenza 2009 H1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn302 b:89.2 occ:1.00 OE1 A:GLU80 2.1 61.6 1.0 OD1 A:ASP108 2.2 48.4 1.0 O A:HOH404 2.2 52.6 1.0 O A:HOH405 2.2 50.3 1.0 O A:HOH402 2.2 57.0 1.0 O01 A:21A304 2.2 69.3 1.0 C02 A:21A304 3.0 61.1 1.0 N19 A:21A304 3.1 49.6 1.0 CD A:GLU80 3.2 59.5 1.0 CG A:ASP108 3.3 44.1 1.0 CE1 A:HIS41 3.9 36.0 1.0 OD2 A:ASP108 3.9 49.5 1.0 MN A:MN301 4.0 49.3 1.0 OE2 A:GLU80 4.0 53.6 1.0 MG A:MG305 4.1 85.2 1.0 CG A:GLU80 4.1 52.8 1.0 CB A:GLU80 4.3 55.0 1.0 O A:PRO107 4.3 46.4 1.0 C03 A:21A304 4.3 66.5 1.0 O A:LEU106 4.5 58.1 1.0 CB A:ASP108 4.5 41.9 1.0 C18 A:21A304 4.5 50.5 1.0 C A:PRO107 4.5 43.4 1.0 CA A:ASP108 4.5 43.0 1.0 NE2 A:HIS41 4.6 48.5 1.0 N A:ASP108 4.6 37.0 1.0 OE1 A:GLU119 4.6 55.8 1.0 OE2 A:GLU119 4.6 44.9 1.0 ND1 A:HIS41 4.8 51.3 1.0 CA A:GLU80 4.9 41.5 1.0 O04 A:21A304 5.0 56.3 1.0

J.D.Bauman, D.Patel, S.F.Baker, R.S.Vijayan, A.Xiang, A.K.Parhi, L.Martinez-Sobrido, E.J.Lavoie, K.Das, E.Arnold. Crystallographic Fragment Screening and Structure-Based Optimization Yields A New Class of Influenza Endonuclease Inhibitors. Acs Chem.Biol. V. 8 2501 2013.
ISSN: ISSN 1554-8929
PubMed: 23978130
DOI: 10.1021/CB400400J