Manganese in PDB 8pup: Influenza A/California/07/2009(H1N1) Endonuclease in Complex with Purpurogallin-Like Compound

The structure of Influenza A/California/07/2009(H1N1) Endonuclease in Complex with Purpurogallin-Like Compound, PDB code: 8pup was solved by T.Kotacka, K.Radilova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.02 / 2.00
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	73.95, 73.95, 126.61, 90, 90, 120
R / Rfree (%)	21.6 / 26.5

The structure of Influenza A/California/07/2009(H1N1) Endonuclease in Complex with Purpurogallin-Like Compound also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Manganese atom in the Influenza A/California/07/2009(H1N1) Endonuclease in Complex with Purpurogallin-Like Compound (pdb code 8pup). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total only one binding site of Manganese was determined in the Influenza A/California/07/2009(H1N1) Endonuclease in Complex with Purpurogallin-Like Compound, PDB code: 8pup:

Manganese binding site 1 out of 1 in the Influenza A/California/07/2009(H1N1) Endonuclease in Complex with Purpurogallin-Like Compound


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Influenza A/California/07/2009(H1N1) Endonuclease in Complex with Purpurogallin-Like Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:41.0 occ:1.00 O1 A:H2I208 1.8 43.6 1.0 O6 A:H2I208 1.9 39.5 1.0 OD2 A:ASP108 2.2 33.3 1.0 O A:ILE120 2.3 37.7 1.0 OE2 A:GLU119 2.3 43.8 1.0 NE2 A:HIS41 2.3 31.9 1.0 C1 A:H2I208 2.7 40.7 1.0 C19 A:H2I208 2.8 35.9 1.0 CG A:ASP108 3.0 35.5 1.0 CE1 A:HIS41 3.1 34.3 1.0 OD1 A:ASP108 3.1 29.5 1.0 CD A:GLU119 3.3 41.8 1.0 CD2 A:HIS41 3.4 31.0 1.0 C A:ILE120 3.4 37.9 1.0 MG A:MG202 3.5 33.2 1.0 N A:ILE120 3.8 34.9 1.0 OE1 A:GLU119 3.8 36.1 1.0 O A:HOH309 3.8 34.7 1.0 C2 A:H2I208 4.0 47.5 1.0 NZ A:LYS134 4.0 44.0 1.0 CA A:ILE120 4.0 35.8 1.0 C18 A:H2I208 4.2 45.7 1.0 ND1 A:HIS41 4.3 30.9 1.0 CG A:HIS41 4.4 32.4 1.0 CB A:ILE120 4.4 41.4 1.0 CB A:ASP108 4.4 36.1 1.0 CG A:GLU119 4.5 39.8 1.0 N A:GLY121 4.5 39.0 1.0 O A:HOH311 4.5 37.5 1.0 OE1 A:GLU80 4.6 31.4 1.0 O5 A:H2I208 4.7 38.1 1.0 CE A:LYS134 4.7 47.1 1.0 C A:GLU119 4.8 41.1 1.0 CA A:GLY121 4.8 36.1 1.0 SG A:CYS45 4.9 32.9 1.0 C17 A:H2I208 5.0 39.0 1.0

M.Kral, T.Kotacka, R.Reiberger, G.Panyrkova, K.Radilova, Z.Osifova, M.Flieger, J.Konvalinka, P.Majer, M.Kozisek, A.Machara. 3'-Dehydroxypurpurogallin-4-Carboxamides As Influenza A Endonuclease Inhibitors: Synthesis, Structure-Activity Relationship Analysis, and Structural Characterization of Protein Complex. Chemmedchem 00577 2024.
ISSN: ESSN 1860-7187
PubMed: 39400442
DOI: 10.1002/CMDC.202400577