Calcium in PDB 1ing: Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA109 Inhibitor

All present enzymatic activity of Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA109 Inhibitor:
3.2.1.18;

The structure of Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA109 Inhibitor, PDB code: 1ing was solved by M.J.Jedrzejas, M.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.50 / 2.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	119.420, 139.060, 139.620, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / n/a

The binding sites of Calcium atom in the Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA109 Inhibitor (pdb code 1ing). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA109 Inhibitor, PDB code: 1ing:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA109 Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA109 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca470 b:37.8 occ:1.00 OE1 A:GLN347 1.5 12.7 1.0 O A:ASP293 1.7 11.2 1.0 O A:GLN347 2.0 23.8 1.0 O A:GLY345 2.1 13.4 1.0 O A:GLY297 2.4 15.0 1.0 CD A:GLN347 2.6 20.8 1.0 C A:ASP293 3.0 14.7 1.0 C A:GLN347 3.1 21.1 1.0 C A:GLY345 3.2 16.8 1.0 OD2 A:ASP324 3.3 17.9 1.0 H A:GLN347 3.3 15.0 1.0 H A:GLY297 3.4 15.0 1.0 NE2 A:GLN347 3.5 23.2 1.0 N A:GLN347 3.6 23.4 1.0 C A:GLY297 3.6 19.8 1.0 HE21 A:GLN347 3.6 15.0 1.0 CG A:GLN347 3.6 23.2 1.0 CA A:GLY345 3.7 17.8 1.0 N A:ASN294 3.8 18.6 1.0 CA A:ASN294 3.8 21.0 1.0 CA A:GLN347 3.9 22.4 1.0 H A:ASP293 4.0 15.0 1.0 N A:GLY348 4.0 16.4 1.0 CG A:ASP324 4.0 17.3 1.0 CA A:ASP293 4.1 11.6 1.0 C A:ASN294 4.1 22.9 1.0 CB A:GLN347 4.2 23.5 1.0 N A:GLY297 4.2 27.2 1.0 CA A:GLY348 4.2 11.1 1.0 OD1 A:ASP293 4.3 2.0 1.0 HE22 A:GLN347 4.3 15.0 1.0 N A:THR346 4.3 17.0 1.0 CB A:ASP293 4.3 8.4 1.0 C A:THR346 4.4 23.2 1.0 N A:ASP293 4.5 16.2 1.0 CA A:GLY297 4.5 21.3 1.0 OD1 A:ASP324 4.5 14.4 1.0 N A:TRP295 4.5 24.9 1.0 O A:ASN294 4.5 22.5 1.0 N A:SER298 4.6 18.4 1.0 H A:TRP295 4.6 15.0 1.0 CA A:THR346 4.7 21.2 1.0 H A:ASN294 4.7 15.0 1.0 CA A:SER298 4.7 13.7 1.0 CG A:ASP293 4.8 5.5 1.0 N A:GLY345 4.9 19.6 1.0 H A:GLY348 4.9 15.0 1.0 O A:ARG344 4.9 16.4 1.0 CB A:ASP324 5.0 15.8 1.0

Calcium binding site 2 out of 2 in the Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA109 Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA109 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca470 b:37.8 occ:1.00 OE1 B:GLN347 1.5 12.7 1.0 O B:ASP293 1.7 11.2 1.0 O B:GLN347 2.0 23.8 1.0 O B:GLY345 2.1 13.4 1.0 O B:GLY297 2.4 15.0 1.0 CD B:GLN347 2.6 20.8 1.0 C B:ASP293 3.0 14.7 1.0 C B:GLN347 3.1 21.1 1.0 C B:GLY345 3.2 16.8 1.0 OD2 B:ASP324 3.3 17.9 1.0 H B:GLN347 3.3 15.0 1.0 H B:GLY297 3.4 15.0 1.0 NE2 B:GLN347 3.5 23.2 1.0 N B:GLN347 3.6 23.4 1.0 C B:GLY297 3.6 19.8 1.0 HE21 B:GLN347 3.6 15.0 1.0 CG B:GLN347 3.6 23.2 1.0 CA B:GLY345 3.7 17.8 1.0 N B:ASN294 3.8 18.6 1.0 CA B:ASN294 3.8 21.0 1.0 CA B:GLN347 3.9 22.4 1.0 H B:ASP293 4.0 15.0 1.0 N B:GLY348 4.0 16.4 1.0 CG B:ASP324 4.0 17.3 1.0 CA B:ASP293 4.1 11.6 1.0 C B:ASN294 4.1 22.9 1.0 CB B:GLN347 4.2 23.5 1.0 N B:GLY297 4.2 27.2 1.0 CA B:GLY348 4.2 11.1 1.0 OD1 B:ASP293 4.3 2.0 1.0 HE22 B:GLN347 4.3 15.0 1.0 N B:THR346 4.3 17.0 1.0 CB B:ASP293 4.3 8.4 1.0 C B:THR346 4.4 23.2 1.0 N B:ASP293 4.5 16.2 1.0 CA B:GLY297 4.5 21.3 1.0 OD1 B:ASP324 4.5 14.4 1.0 N B:TRP295 4.5 24.9 1.0 O B:ASN294 4.5 22.5 1.0 N B:SER298 4.6 18.4 1.0 H B:TRP295 4.6 15.0 1.0 CA B:THR346 4.7 21.2 1.0 H B:ASN294 4.7 15.0 1.0 CA B:SER298 4.7 13.7 1.0 CG B:ASP293 4.8 5.5 1.0 N B:GLY345 4.9 19.6 1.0 H B:GLY348 4.9 15.0 1.0 O B:ARG344 4.9 16.4 1.0 CB B:ASP324 5.0 15.8 1.0

S.Singh, M.J.Jedrzejas, G.M.Air, M.Luo, W.G.Laver, W.J.Brouillette. Structure-Based Inhibitors of Influenza Virus Sialidase. A Benzoic Acid Lead with Novel Interaction. J.Med.Chem. V. 38 3217 1995.
ISSN: ISSN 0022-2623
PubMed: 7650674
DOI: 10.1021/JM00017A005