Magnesium in PDB 5we9: Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 7B (Sri-29731)

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 7B (Sri-29731), PDB code: 5we9 was solved by G.Kumar, S.W.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.57 / 1.80
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.081, 74.081, 127.694, 90.00, 90.00, 120.00
R / Rfree (%)	19 / 22.6

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 7B (Sri-29731) also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Manganese	(Mn)	1 atom

The binding sites of Magnesium atom in the Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 7B (Sri-29731) (pdb code 5we9). 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 Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 7B (Sri-29731), PDB code: 5we9:

Magnesium binding site 1 out of 1 in the Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 7B (Sri-29731)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with Inhibitor 7B (Sri-29731) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:11.0 occ:1.00 O2 A:GY7303 2.0 14.1 0.6 O3 A:GY7303 2.0 11.4 0.4 O2 A:GY7303 2.0 10.5 0.4 OE1 A:GLU80 2.1 10.8 1.0 O3 A:GY7303 2.1 7.3 0.6 O A:HOH407 2.1 12.9 1.0 OD1 A:ASP108 2.1 15.1 1.0 O A:HOH458 2.2 10.4 1.0 C7 A:GY7303 3.0 13.5 0.6 C7 A:GY7303 3.0 14.2 0.4 C16 A:GY7303 3.0 9.2 0.4 C16 A:GY7303 3.1 9.7 0.6 CD A:GLU80 3.2 11.8 1.0 CG A:ASP108 3.2 12.5 1.0 C6 A:GY7303 3.4 7.6 0.4 C6 A:GY7303 3.5 9.7 0.6 MN A:MN301 3.7 13.2 1.0 OD2 A:ASP108 3.7 13.9 1.0 O A:HOH439 3.9 22.9 1.0 CE1 A:HIS41 4.0 12.3 1.0 OE2 A:GLU80 4.0 15.6 1.0 CG A:GLU80 4.1 15.9 1.0 O A:HOH477 4.1 18.4 1.0 N3 A:GY7303 4.2 17.3 0.6 OE1 A:GLU119 4.2 16.1 1.0 N3 A:GY7303 4.2 15.2 0.4 O A:PRO107 4.2 11.9 1.0 O A:LEU106 4.2 15.2 1.0 C17 A:GY7303 4.2 10.9 0.4 NE2 A:HIS41 4.3 13.9 1.0 CB A:GLU80 4.3 11.0 1.0 C17 A:GY7303 4.3 12.6 0.6 CB A:ASP108 4.4 12.9 1.0 OE2 A:GLU119 4.5 17.0 1.0 C A:PRO107 4.5 13.0 1.0 CA A:ASP108 4.5 12.6 1.0 O4 A:GY7303 4.6 8.6 0.4 N A:ASP108 4.7 13.4 1.0 C8 A:GY7303 4.7 24.5 0.6 O4 A:GY7303 4.7 15.6 0.6 N2 A:GY7303 4.8 9.2 0.4 CD A:GLU119 4.8 15.5 1.0 C8 A:GY7303 4.8 24.6 0.4 N2 A:GY7303 4.8 8.6 0.6

D.Beylkin, G.Kumar, W.Zhou, J.Park, T.Jeevan, C.Lagisetti, R.Harfoot, R.J.Webby, S.W.White, T.R.Webb. Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease. Sci Rep V. 7 17139 2017.
ISSN: ESSN 2045-2322
PubMed: 29215062
DOI: 10.1038/S41598-017-17419-6