Manganese in PDB 6nel: 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid Bound to Influenza 2009 PH1N1 Endonuclease

The structure of 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid Bound to Influenza 2009 PH1N1 Endonuclease, PDB code: 6nel was solved by J.D.Bauman, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.64 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	88.250, 101.270, 66.570, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 22.6

The structure of 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid Bound to Influenza 2009 PH1N1 Endonuclease also contains other interesting chemical elements:

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

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

Manganese binding site 1 out of 2 in the 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid 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 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid Bound to Influenza 2009 PH1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:38.0 occ:1.00 H041 A:KKV304 1.3 38.1 1.0 O04 A:KKV304 2.1 31.7 1.0 OD2 A:ASP108 2.1 28.6 1.0 O A:ILE120 2.1 30.8 1.0 OE2 A:GLU119 2.1 35.1 1.0 O01 A:KKV304 2.2 47.1 1.0 NE2 A:HIS41 2.3 26.1 1.0 C02 A:KKV304 2.8 39.2 1.0 C03 A:KKV304 2.8 35.8 1.0 CG A:ASP108 3.1 28.6 1.0 CE1 A:HIS41 3.1 27.9 1.0 CD A:GLU119 3.2 33.6 1.0 HE1 A:HIS41 3.2 33.5 1.0 C A:ILE120 3.3 31.4 1.0 H A:ILE120 3.3 34.2 1.0 CD2 A:HIS41 3.3 28.2 1.0 OD1 A:ASP108 3.3 28.6 1.0 HZ1 A:LYS134 3.4 48.9 1.0 HD2 A:HIS41 3.6 33.8 1.0 HB A:ILE120 3.6 37.6 1.0 N A:ILE120 3.7 28.5 1.0 OE1 A:GLU119 3.8 29.1 1.0 MN A:MN302 3.8 56.2 1.0 O A:HOH413 3.9 28.3 1.0 CA A:ILE120 3.9 30.0 1.0 HE3 A:LYS134 3.9 47.9 1.0 HZ2 A:LYS134 3.9 48.9 1.0 HA2 A:GLY121 4.0 37.6 1.0 NZ A:LYS134 4.0 40.7 1.0 HG3 A:GLU119 4.1 39.9 1.0 C05 A:KKV304 4.1 37.4 1.0 N24 A:KKV304 4.1 38.0 1.0 ND1 A:HIS41 4.2 29.9 1.0 CB A:ILE120 4.2 31.3 1.0 O A:HOH457 4.3 30.8 1.0 CG A:GLU119 4.3 33.2 1.0 O A:HOH442 4.3 50.2 1.0 N A:GLY121 4.4 32.2 1.0 CG A:HIS41 4.4 29.7 1.0 HA A:GLU119 4.4 36.4 1.0 CB A:ASP108 4.4 29.1 1.0 H241 A:KKV304 4.5 45.6 1.0 HG22 A:ILE120 4.5 36.3 1.0 CE A:LYS134 4.5 40.0 1.0 H051 A:KKV304 4.5 44.9 1.0 C A:GLU119 4.5 29.9 1.0 HB2 A:ASP108 4.6 35.0 1.0 CA A:GLY121 4.7 31.3 1.0 HZ3 A:LYS134 4.8 48.9 1.0 HB3 A:ASP108 4.8 35.0 1.0 HA A:ILE120 4.8 36.0 1.0 OE1 A:GLU80 4.9 29.2 1.0 HE2 A:LYS134 4.9 47.9 1.0 HG2 A:GLU119 4.9 39.9 1.0 CA A:GLU119 4.9 30.3 1.0 CG2 A:ILE120 5.0 30.2 1.0 HD1 A:HIS41 5.0 35.8 1.0

Manganese binding site 2 out of 2 in the 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid 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 4-(2-(4-Fluorophenyl)-5-Hydroxy-6-Oxo-1,6-Dihydropyridin-3-Yl)Benzoic Acid Bound to Influenza 2009 PH1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn302 b:56.2 occ:1.00 O01 A:KKV304 2.1 47.1 1.0 OE1 A:GLU80 2.1 29.2 1.0 OD1 A:ASP108 2.2 28.6 1.0 O A:HOH462 2.2 33.6 1.0 O A:HOH413 2.2 28.3 1.0 O A:HOH446 2.2 31.3 1.0 H241 A:KKV304 2.8 45.6 1.0 C02 A:KKV304 3.0 39.2 1.0 HE1 A:HIS41 3.2 33.5 1.0 CG A:ASP108 3.2 28.6 1.0 N24 A:KKV304 3.3 38.0 1.0 CD A:GLU80 3.3 30.2 1.0 MG A:MG303 3.4 0.9 1.0 HB2 A:GLU80 3.5 34.8 1.0 OD2 A:ASP108 3.7 28.6 1.0 MN A:MN301 3.8 38.0 1.0 CE1 A:HIS41 3.9 27.9 1.0 HA A:ASP108 3.9 35.7 1.0 OE2 A:GLU80 4.1 32.5 1.0 O A:HOH490 4.1 52.4 1.0 O A:PRO107 4.2 28.5 1.0 CG A:GLU80 4.2 29.3 1.0 O A:LEU106 4.2 31.3 1.0 HG2 A:GLU80 4.3 35.1 1.0 CB A:GLU80 4.3 29.0 1.0 O A:HOH422 4.3 53.5 1.0 C03 A:KKV304 4.4 35.8 1.0 OE1 A:GLU119 4.4 29.1 1.0 O A:HOH442 4.4 50.2 1.0 HA A:GLU80 4.4 34.7 1.0 CB A:ASP108 4.4 29.1 1.0 OE2 A:GLU119 4.4 35.1 1.0 NE2 A:HIS41 4.4 26.1 1.0 C A:PRO107 4.4 30.6 1.0 H041 A:KKV304 4.5 38.1 1.0 CA A:ASP108 4.5 29.8 1.0 N A:ASP108 4.6 31.1 1.0 C16 A:KKV304 4.7 37.5 1.0 H231 A:KKV304 4.7 43.6 1.0 O A:HOH480 4.8 67.8 1.0 O04 A:KKV304 4.8 31.7 1.0 HB3 A:ASP108 4.8 35.0 1.0 CD A:GLU119 4.9 33.6 1.0 ND1 A:HIS41 4.9 29.9 1.0 CA A:GLU80 4.9 28.9 1.0 HA A:PRO107 4.9 39.7 1.0

H.Y.Sagong, J.D.Bauman, A.Nogales, L.Martinez-Sobrido, E.Arnold, E.J.Lavoie. Aryl and Arylalkyl Substituted 3-Hydroxypyridin-2(1H)-Ones: Synthesis and Evaluation As Inhibitors of Influenza A Endonuclease. Chemmedchem V. 14 1204 2019.
ISSN: ESSN 1860-7187
PubMed: 30983160
DOI: 10.1002/CMDC.201900084