Magnesium 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
Manganese	(Mn)	2 atoms

The binding sites of Magnesium 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 Magnesium atom.
In total only one binding site of Magnesium was 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:

Magnesium binding site 1 out of 1 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 Magnesium with other atoms in the Mg 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:Mg305 b:85.2 occ:1.00 O A:HOH402 3.1 57.0 1.0 OE2 A:GLU80 3.3 53.6 1.0 OE1 A:GLU80 3.7 61.6 1.0 OH A:TYR24 3.7 0.2 1.0 CD A:GLU80 3.9 59.5 1.0 C26 A:21A304 4.0 48.0 1.0 MN A:MN302 4.1 89.2 1.0 C25 A:21A304 4.1 49.8 1.0 O A:HOH404 4.2 52.6 1.0 C20 A:21A304 4.3 59.6 1.0 N19 A:21A304 4.3 49.6 1.0 CE2 A:TYR24 4.5 0.5 1.0 C23 A:21A304 4.5 56.0 1.0 CZ A:TYR24 4.5 0.5 1.0 C21 A:21A304 4.7 48.9 1.0 C22 A:21A304 4.8 47.1 1.0 C18 A:21A304 4.9 50.5 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