Manganese in PDB 4ln7: 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease

The structure of 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease, PDB code: 4ln7 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)	33.53 / 1.73
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	89.658, 101.049, 66.616, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 20.3

The structure of 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Magnesium	(Mg)	1 atom

The binding sites of Manganese atom in the 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease (pdb code 4ln7). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease, PDB code: 4ln7:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-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 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:23.0 occ:1.00 O04 A:1ZQ306 2.1 23.1 1.0 OE2 A:GLU119 2.1 27.1 1.0 O A:ILE120 2.1 20.8 1.0 OD2 A:ASP108 2.1 22.6 1.0 O01 A:1ZQ306 2.2 22.3 1.0 NE2 A:HIS41 2.3 21.9 1.0 C03 A:1ZQ306 2.9 22.1 1.0 C02 A:1ZQ306 3.0 22.8 1.0 CG A:ASP108 3.1 22.7 1.0 CE1 A:HIS41 3.1 23.8 1.0 CD A:GLU119 3.2 26.5 1.0 HE1 A:HIS41 3.2 28.6 1.0 H A:ILE120 3.3 27.7 1.0 CD2 A:HIS41 3.3 22.3 1.0 C A:ILE120 3.3 24.1 1.0 OD1 A:ASP108 3.3 21.5 1.0 HZ1 A:LYS134 3.4 42.6 1.0 HD2 A:HIS41 3.5 26.8 1.0 HB A:ILE120 3.6 26.9 1.0 N A:ILE120 3.7 23.1 1.0 OE1 A:GLU119 3.8 28.7 1.0 HE3 A:LYS134 3.8 43.3 1.0 MN A:MN302 3.8 37.1 1.0 HA2 A:GLY121 3.9 29.4 1.0 O A:HOH502 4.0 24.2 1.0 CA A:ILE120 4.0 21.5 1.0 HG3 A:GLU119 4.0 32.2 1.0 NZ A:LYS134 4.0 35.5 1.0 HZ2 A:LYS134 4.1 42.6 1.0 O A:HOH461 4.2 34.5 1.0 CG A:GLU119 4.2 26.9 1.0 N22 A:1ZQ306 4.2 24.5 1.0 ND1 A:HIS41 4.2 22.0 1.0 C05 A:1ZQ306 4.2 24.4 1.0 CB A:ILE120 4.2 22.4 1.0 O A:HOH404 4.2 23.8 1.0 N A:GLY121 4.3 23.1 1.0 CG A:HIS41 4.4 22.9 1.0 CE A:LYS134 4.4 36.1 1.0 CB A:ASP108 4.4 20.7 1.0 HA A:GLU119 4.5 24.1 1.0 HG22 A:ILE120 4.5 30.6 1.0 HB2 A:ASP108 4.6 24.8 1.0 CA A:GLY121 4.6 24.5 1.0 C A:GLU119 4.6 22.3 1.0 HE2 A:LYS134 4.7 43.3 1.0 OE1 A:GLU80 4.8 27.8 1.0 HB3 A:ASP108 4.8 24.8 1.0 HZ3 A:LYS134 4.8 42.6 1.0 HG2 A:GLU119 4.8 32.2 1.0 HA A:ILE120 4.9 25.8 1.0 CA A:GLU119 5.0 20.1 1.0 HD1 A:HIS41 5.0 26.4 1.0 CG2 A:ILE120 5.0 25.5 1.0

Manganese binding site 2 out of 2 in the 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-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 5,6-Bis(4-Fluorophenyl)-3-Hydroxy-2,5-Dihydropyridin-2-One Bound to Influenza 2009 PH1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn302 b:37.1 occ:1.00 O A:HOH502 2.0 24.2 1.0 OD1 A:ASP108 2.1 21.5 1.0 OE1 A:GLU80 2.1 27.8 1.0 O01 A:1ZQ306 2.1 22.3 1.0 O A:HOH443 2.2 21.5 1.0 O A:HOH446 2.3 27.3 1.0 HE1 A:HIS41 3.1 28.6 1.0 C02 A:1ZQ306 3.2 22.8 1.0 CG A:ASP108 3.2 22.7 1.0 CD A:GLU80 3.2 28.5 1.0 N22 A:1ZQ306 3.4 24.5 1.0 HB2 A:GLU80 3.5 33.4 1.0 OD2 A:ASP108 3.7 22.6 1.0 HA A:ASP108 3.8 24.2 1.0 MN A:MN301 3.8 23.0 1.0 CE1 A:HIS41 3.9 23.8 1.0 OE2 A:GLU80 4.0 28.8 1.0 CG A:GLU80 4.1 29.2 1.0 O A:HOH420 4.1 39.8 1.0 MG A:MG307 4.1 48.0 1.0 HG2 A:GLU80 4.1 35.1 1.0 CB A:GLU80 4.2 27.8 1.0 O A:PRO107 4.2 24.8 1.0 O A:LEU106 4.3 27.9 1.0 O A:HOH461 4.3 34.5 1.0 O A:HOH481 4.3 44.0 1.0 CB A:ASP108 4.3 20.7 1.0 OE1 A:GLU119 4.4 28.7 1.0 NE2 A:HIS41 4.4 21.9 1.0 C03 A:1ZQ306 4.4 22.1 1.0 HA A:GLU80 4.4 32.7 1.0 CA A:ASP108 4.4 20.2 1.0 OE2 A:GLU119 4.4 27.1 1.0 C A:PRO107 4.4 24.7 1.0 N A:ASP108 4.5 21.6 1.0 C14 A:1ZQ306 4.7 24.7 1.0 HB3 A:ASP108 4.7 24.8 1.0 O04 A:1ZQ306 4.7 23.1 1.0 CD A:GLU119 4.8 26.5 1.0 CA A:GLU80 4.9 27.2 1.0 H A:ASP108 4.9 25.9 1.0 HA A:PRO107 4.9 32.9 1.0 ND1 A:HIS41 4.9 22.0 1.0 HG3 A:GLU80 5.0 35.1 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