Manganese in PDB 5w92: Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30049

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30049, PDB code: 5w92 was solved by G.Kumar, S.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.73 / 2.30
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.448, 90.448, 134.167, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 25.7

The structure of Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30049 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Manganese atom in the Crystal Structure of the Influenza Virus Pa Endonuclease in Complex with An Inhibitor - Sri-30049 (pdb code 5w92). 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-30049, PDB code: 5w92:
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-30049


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-30049 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:66.9 occ:1.00 OE1 A:GLU119 2.1 68.6 1.0 O6 A:KU0203 2.2 68.3 1.0 OD2 A:ASP108 2.2 71.7 1.0 NE2 A:HIS41 2.2 69.1 1.0 O A:ILE120 2.3 64.3 1.0 O5 A:KU0203 2.3 63.4 1.0 C17 A:KU0203 2.9 70.0 1.0 C16 A:KU0203 3.0 69.4 1.0 CG A:ASP108 3.0 71.3 1.0 CE1 A:HIS41 3.1 64.3 1.0 CD A:GLU119 3.1 69.5 1.0 OD1 A:ASP108 3.2 69.5 1.0 CD2 A:HIS41 3.3 67.4 1.0 C A:ILE120 3.4 70.4 1.0 OE2 A:GLU119 3.5 67.5 1.0 MN A:MN202 3.7 76.1 1.0 N A:ILE120 3.8 67.6 1.0 O A:HOH304 4.0 55.1 1.0 CA A:ILE120 4.1 68.4 1.0 ND1 A:HIS41 4.2 63.8 1.0 N4 A:KU0203 4.2 75.0 1.0 NZ A:LYS134 4.2 0.7 1.0 CG A:GLU119 4.3 66.5 1.0 CG A:HIS41 4.3 67.9 1.0 C6 A:KU0203 4.4 75.1 1.0 CB A:ILE120 4.4 71.1 1.0 CB A:ASP108 4.4 68.8 1.0 N A:GLY121 4.5 71.5 1.0 O A:HOH309 4.6 67.1 1.0 C A:GLU119 4.6 69.8 1.0 CA A:GLY121 4.9 68.6 1.0 OE1 A:GLU80 4.9 65.4 1.0 O2 A:KU0203 5.0 76.1 1.0 CA A:GLU119 5.0 67.3 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-30049


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-30049 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn202 b:76.1 occ:1.00 O2 A:KU0203 2.0 76.1 1.0 O5 A:KU0203 2.0 63.4 1.0 OD1 A:ASP108 2.1 69.5 1.0 OE1 A:GLU80 2.2 65.4 1.0 O A:HOH304 2.5 55.1 1.0 O A:HOH302 2.6 65.4 1.0 C7 A:KU0203 3.0 76.0 1.0 C16 A:KU0203 3.1 69.4 1.0 CG A:ASP108 3.1 71.3 1.0 CD A:GLU80 3.3 70.5 1.0 C6 A:KU0203 3.4 75.1 1.0 OD2 A:ASP108 3.6 71.7 1.0 MN A:MN201 3.7 66.9 1.0 CE1 A:HIS41 3.7 64.3 1.0 O A:HOH312 3.9 75.4 1.0 CG A:GLU80 4.1 67.1 1.0 OE2 A:GLU80 4.1 75.2 1.0 O A:PRO107 4.2 65.5 1.0 N3 A:KU0203 4.2 84.3 1.0 CB A:GLU80 4.2 65.5 1.0 CB A:ASP108 4.3 68.8 1.0 C17 A:KU0203 4.3 70.0 1.0 NE2 A:HIS41 4.3 69.1 1.0 CA A:ASP108 4.4 65.3 1.0 O A:LEU106 4.4 75.2 1.0 C A:PRO107 4.5 71.1 1.0 OE2 A:GLU119 4.5 67.5 1.0 N A:ASP108 4.6 64.1 1.0 C15 A:KU0203 4.7 0.8 1.0 O6 A:KU0203 4.7 68.3 1.0 C8 A:KU0203 4.7 89.6 1.0 OE1 A:GLU119 4.7 68.6 1.0 N2 A:KU0203 4.8 77.2 1.0 ND1 A:HIS41 4.8 63.8 1.0 C9 A:KU0203 4.8 96.2 1.0 CA A:GLU80 4.9 63.5 1.0 C14 A:KU0203 4.9 0.5 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