Manganese in PDB 4m5o: 3-Hydroxy-6-Phenyl-1,2-Dihydropyridin-2-One Bound to Influenza 2009 H1N1 Endonuclease

The structure of 3-Hydroxy-6-Phenyl-1,2-Dihydropyridin-2-One Bound to Influenza 2009 H1N1 Endonuclease, PDB code: 4m5o 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)	29.81 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	88.834, 101.293, 66.154, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 21.8

The binding sites of Manganese atom in the 3-Hydroxy-6-Phenyl-1,2-Dihydropyridin-2-One Bound to Influenza 2009 H1N1 Endonuclease (pdb code 4m5o). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 3 binding sites of Manganese where determined in the 3-Hydroxy-6-Phenyl-1,2-Dihydropyridin-2-One Bound to Influenza 2009 H1N1 Endonuclease, PDB code: 4m5o:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the 3-Hydroxy-6-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 3-Hydroxy-6-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:26.4 occ:1.00 OE2 A:GLU119 2.1 24.6 1.0 OD2 A:ASP108 2.2 28.0 1.0 O1 A:X48306 2.2 23.9 1.0 NE2 A:HIS41 2.2 23.4 1.0 O A:ILE120 2.2 27.9 1.0 O A:X48306 2.3 32.3 1.0 C A:X48306 2.9 36.7 1.0 C1 A:X48306 2.9 27.7 1.0 CE1 A:HIS41 3.0 25.0 1.0 CG A:ASP108 3.1 23.1 1.0 CD A:GLU119 3.2 37.0 1.0 CD2 A:HIS41 3.3 26.5 1.0 OD1 A:ASP108 3.3 28.0 1.0 C A:ILE120 3.4 28.3 1.0 N A:ILE120 3.7 21.6 1.0 MN A:MN302 3.8 31.6 0.7 O A:HOH539 3.8 28.9 1.0 OE1 A:GLU119 3.8 32.3 1.0 CA A:ILE120 4.0 26.4 1.0 ND1 A:HIS41 4.2 27.4 1.0 N A:X48306 4.2 33.0 1.0 CE A:LYS134 4.2 39.4 1.0 O A:HOH462 4.2 45.0 1.0 CG A:GLU119 4.2 26.5 1.0 C2 A:X48306 4.2 28.6 1.0 CB A:ILE120 4.3 32.4 1.0 CG A:HIS41 4.3 29.1 1.0 NZ A:LYS134 4.4 45.0 1.0 CB A:ASP108 4.4 29.0 1.0 N A:GLY121 4.5 30.2 1.0 C A:GLU119 4.6 27.9 1.0 O A:HOH402 4.7 37.5 1.0 CA A:GLY121 4.8 27.9 1.0 OE2 A:GLU80 4.8 24.7 1.0 CA A:GLU119 4.9 25.0 1.0 CG2 A:ILE120 5.0 23.5 1.0

Manganese binding site 2 out of 3 in the 3-Hydroxy-6-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 3-Hydroxy-6-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:31.6 occ:0.69 O1 A:X48306 2.1 23.9 1.0 OE2 A:GLU80 2.1 24.7 1.0 O A:HOH539 2.1 28.9 1.0 O A:HOH475 2.1 27.4 1.0 OD1 A:ASP108 2.2 28.0 1.0 O A:HOH421 2.2 22.7 1.0 C1 A:X48306 3.1 27.7 1.0 CD A:GLU80 3.2 28.0 1.0 CG A:ASP108 3.3 23.1 1.0 C2 A:X48306 3.4 28.6 1.0 OD2 A:ASP108 3.8 28.0 1.0 MN A:MN301 3.8 26.4 1.0 CE1 A:HIS41 4.0 25.0 1.0 O1 A:X48308 4.0 39.6 1.0 OE1 A:GLU80 4.0 27.9 1.0 CB A:GLU80 4.1 22.6 1.0 O A:HOH464 4.1 36.9 1.0 O A:HOH405 4.1 28.0 1.0 CG A:GLU80 4.1 24.1 1.0 O A:LEU106 4.2 34.0 1.0 O A:PRO107 4.3 23.5 1.0 O A:HOH462 4.3 45.0 1.0 C A:X48306 4.4 36.7 1.0 OE2 A:GLU119 4.4 24.6 1.0 CB A:ASP108 4.4 29.0 1.0 C A:PRO107 4.5 21.2 1.0 OE1 A:GLU119 4.5 32.3 1.0 NE2 A:HIS41 4.5 23.4 1.0 CA A:ASP108 4.5 23.7 1.0 N A:ASP108 4.6 24.4 1.0 MN A:MN303 4.7 30.2 0.8 C3 A:X48306 4.8 33.8 1.0 O A:X48306 4.8 32.3 1.0 CA A:GLU80 4.8 19.4 1.0 C1 A:X48308 4.9 38.6 1.0 CD A:GLU119 4.9 37.0 1.0

Manganese binding site 3 out of 3 in the 3-Hydroxy-6-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 3 of 3-Hydroxy-6-Phenyl-1,2-Dihydropyridin-2-One Bound to Influenza 2009 H1N1 Endonuclease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn303 b:30.2 occ:0.77 O1 A:X48308 1.8 39.6 1.0 O1 A:X48307 2.2 43.1 1.0 OE1 A:GLU80 2.2 27.9 1.0 O A:X48307 2.2 40.2 1.0 O A:HOH405 2.2 28.0 1.0 O A:X48308 2.4 39.2 1.0 C1 A:X48308 2.7 38.6 1.0 C A:X48308 2.9 40.4 1.0 C A:X48307 2.9 43.0 1.0 C1 A:X48307 2.9 44.0 1.0 CD A:GLU80 3.2 28.0 1.0 OE2 A:GLU80 3.5 24.7 1.0 O A:HOH465 3.7 46.4 1.0 O A:HOH407 3.7 33.0 1.0 O A:HOH475 4.0 27.4 1.0 C2 A:X48308 4.0 45.9 1.0 O A:HOH463 4.0 44.5 1.0 OH A:TYR24 4.2 51.5 1.0 O A:HOH421 4.2 22.7 1.0 N A:X48307 4.3 37.8 1.0 N A:X48308 4.3 42.8 1.0 C2 A:X48307 4.3 44.0 1.0 N A:GLY81 4.3 32.7 1.0 CG A:GLU80 4.5 24.1 1.0 CE2 A:TYR24 4.6 44.9 1.0 O A:HOH481 4.6 47.1 1.0 MN A:MN302 4.7 31.6 0.7 CZ A:TYR24 4.9 53.6 1.0 O A:ARG82 4.9 27.7 1.0 CB A:ALA20 4.9 31.7 1.0 CA A:GLU80 4.9 19.4 1.0 C2 A:X48306 5.0 28.6 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