Manganese in PDB 5wa6: Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30007

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30007, PDB code: 5wa6 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)	38.80 / 2.25
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.563, 90.563, 135.167, 90.00, 90.00, 90.00
R / Rfree (%)	23.1 / 25.4

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30007 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Manganese atom in the Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30007 (pdb code 5wa6). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30007, PDB code: 5wa6:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30007


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30007 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:76.6 occ:1.00 O2 A:KU7203 2.0 70.9 1.0 NE2 A:HIS41 2.3 76.7 1.0 O A:ILE120 2.3 70.4 1.0 OE2 A:GLU119 2.3 82.7 1.0 O1 A:KU7203 2.4 68.5 1.0 OD1 A:ASP108 2.5 88.7 1.0 OD2 A:ASP108 2.8 69.4 1.0 C4 A:KU7203 2.8 74.6 1.0 CG A:ASP108 2.9 78.8 1.0 C3 A:KU7203 3.1 70.4 1.0 CE1 A:HIS41 3.2 74.1 1.0 CD2 A:HIS41 3.2 74.3 1.0 CD A:GLU119 3.3 84.8 1.0 C A:ILE120 3.4 95.9 1.0 N A:ILE120 3.8 71.7 1.0 O A:HOH301 3.8 65.2 1.0 MN A:MN202 3.8 83.3 1.0 OE1 A:GLU119 3.9 82.0 1.0 CA A:ILE120 4.1 83.2 1.0 O A:HOH304 4.1 74.5 1.0 N2 A:KU7203 4.1 73.8 1.0 ND1 A:HIS41 4.2 72.3 1.0 CG A:HIS41 4.3 75.2 1.0 CG A:GLU119 4.3 87.3 1.0 CB A:ASP108 4.3 74.2 1.0 C2 A:KU7203 4.4 74.6 1.0 CB A:ILE120 4.5 80.0 1.0 C A:GLU119 4.5 84.4 1.0 N A:GLY121 4.5 91.2 1.0 CA A:GLY121 4.8 77.2 1.0 C15 A:KU7203 4.9 0.6 1.0 CA A:GLU119 4.9 86.2 1.0 OE1 A:GLU80 5.0 96.6 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30007


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30007 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn202 b:83.3 occ:1.00 O1 A:KU7203 2.1 68.5 1.0 O3 A:KU7203 2.1 72.8 1.0 OE2 A:GLU80 2.2 97.4 1.0 OD2 A:ASP108 2.3 69.4 1.0 O A:HOH301 2.3 65.2 1.0 O A:HOH302 2.4 80.3 1.0 CD A:GLU80 2.7 91.1 1.0 OE1 A:GLU80 2.9 96.6 1.0 C5 A:KU7203 3.1 80.1 1.0 C3 A:KU7203 3.2 70.4 1.0 CG A:ASP108 3.3 78.8 1.0 C2 A:KU7203 3.6 74.6 1.0 OD1 A:ASP108 3.8 88.7 1.0 MN A:MN201 3.8 76.6 1.0 CG A:GLU80 3.9 80.9 1.0 CE1 A:HIS41 4.0 74.1 1.0 CB A:GLU80 4.0 73.5 1.0 CB A:ASP108 4.3 74.2 1.0 N3 A:KU7203 4.3 88.5 1.0 C4 A:KU7203 4.4 74.6 1.0 O A:PRO107 4.4 75.2 1.0 NE2 A:HIS41 4.4 76.7 1.0 CA A:ASP108 4.5 78.6 1.0 OE2 A:GLU119 4.5 82.7 1.0 O A:LEU106 4.5 78.8 1.0 OE1 A:GLU119 4.6 82.0 1.0 C A:PRO107 4.6 81.7 1.0 N A:ASP108 4.7 71.7 1.0 F1 A:KU7203 4.7 0.0 1.0 O2 A:KU7203 4.7 70.9 1.0 CA A:GLU80 4.8 73.8 1.0 C6 A:KU7203 4.9 94.2 1.0 N1 A:KU7203 4.9 82.0 1.0 ND1 A:HIS41 5.0 72.3 1.0 CD A:GLU119 5.0 84.8 1.0

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