Calcium in PDB 6br6: N2 Neuraminidase in Complex with A Novel Antiviral Compound

All present enzymatic activity of N2 Neuraminidase in Complex with A Novel Antiviral Compound:
3.2.1.18;

The structure of N2 Neuraminidase in Complex with A Novel Antiviral Compound, PDB code: 6br6 was solved by L.H.Li, T.Ve, M.Pascolutti, A.Hadhazi, B.Bailly, R.J.Thomson, G.F.Gao, M.Vonitzstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.50 / 2.04
Space group	P 4 21 2
Cell size a, b, c (Å), α, β, γ (°)	108.457, 108.457, 70.204, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 22.5

The structure of N2 Neuraminidase in Complex with A Novel Antiviral Compound also contains other interesting chemical elements:

Nickel

(Ni)

1 atom

The binding sites of Calcium atom in the N2 Neuraminidase in Complex with A Novel Antiviral Compound (pdb code 6br6). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the N2 Neuraminidase in Complex with A Novel Antiviral Compound, PDB code: 6br6:

Calcium binding site 1 out of 1 in the N2 Neuraminidase in Complex with A Novel Antiviral Compound


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of N2 Neuraminidase in Complex with A Novel Antiviral Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca509 b:31.4 occ:1.00 O A:GLY345 2.3 30.2 1.0 O A:ASP293 2.3 32.7 1.0 OD2 A:ASP324 2.3 28.4 1.0 O A:GLY297 2.4 34.1 1.0 O A:HIS347 2.4 33.3 1.0 O A:HOH604 2.5 26.3 1.0 C A:GLY345 3.4 30.6 1.0 HA A:ASN294 3.5 32.3 1.0 CG A:ASP324 3.5 33.6 1.0 C A:GLY297 3.5 36.8 1.0 C A:ASP293 3.5 32.3 1.0 C A:HIS347 3.6 26.7 1.0 HA3 A:GLY348 3.6 30.4 1.0 HA2 A:GLY348 3.7 30.4 1.0 O A:HOH655 3.9 28.4 1.0 CA A:GLY348 4.0 25.2 1.0 CA A:GLY345 4.1 33.7 1.0 O A:GLY346 4.1 33.1 1.0 CA A:ASN294 4.2 26.9 1.0 N A:GLY348 4.2 27.9 1.0 C A:GLY346 4.2 31.8 1.0 N A:SER298 4.3 35.7 1.0 OD1 A:ASP324 4.3 30.6 1.0 CA A:SER298 4.3 28.8 1.0 CB A:ASP324 4.3 26.5 1.0 N A:ASN294 4.3 29.4 1.0 O A:GLU344 4.4 31.6 1.0 N A:GLY297 4.5 32.4 1.0 N A:GLY346 4.5 31.3 1.0 CA A:GLY297 4.5 29.9 1.0 C A:ASN294 4.5 30.1 1.0 N A:HIS347 4.6 35.4 1.0 CA A:ASP293 4.6 28.9 1.0 CA A:GLY346 4.7 26.8 1.0 CA A:HIS347 4.7 30.0 1.0 HG3 A:ARG292 4.7 31.2 1.0 OD1 A:ASP293 4.8 28.8 1.0 CB A:ASP293 4.8 31.5 1.0 N A:TRP295 4.8 32.5 1.0 N A:ASP293 4.8 28.3 1.0 O A:ASN294 5.0 30.6 1.0

A.Hadhazi, L.Li, B.Bailly, A.Maggioni, G.Martin, L.Dirr, J.C.Dyason, R.J.Thomson, G.F.Gao, A.Borbas, T.Ve, M.Pascolutti, M.Von Itzstein. A Sulfonozanamivir Analogue Has Potent Anti-Influenza Virus Activity. Chemmedchem V. 13 785 2018.
ISSN: ESSN 1860-7187
PubMed: 29453852
DOI: 10.1002/CMDC.201800092