Calcium in PDB 1inh: Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA111 Inhibitor

All present enzymatic activity of Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA111 Inhibitor:
3.2.1.18;

The structure of Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA111 Inhibitor, PDB code: 1inh 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 (°)	119.740, 141.020, 141.780, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / n/a

The binding sites of Calcium atom in the Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA111 Inhibitor (pdb code 1inh). 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 BANA111 Inhibitor, PDB code: 1inh:
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 BANA111 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 BANA111 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca470 b:24.9 occ:1.00 O A:GLY345 1.9 31.3 1.0 O A:GLN347 2.0 21.3 1.0 O A:ASP293 2.6 21.5 1.0 O A:GLY297 2.9 24.5 1.0 C A:GLY345 3.2 29.5 1.0 C A:GLN347 3.2 20.6 1.0 O A:THR346 3.4 32.6 1.0 C A:THR346 3.6 29.1 1.0 OD2 A:ASP324 3.6 7.1 1.0 C A:ASP293 3.8 19.8 1.0 C A:GLY297 3.9 24.7 1.0 N A:GLN347 4.0 26.7 1.0 CG A:ASP324 4.0 8.6 1.0 CA A:GLY348 4.1 14.7 1.0 CA A:GLY345 4.1 28.2 1.0 N A:GLY348 4.1 18.2 1.0 N A:THR346 4.1 28.5 1.0 CA A:ASN294 4.1 21.6 1.0 CA A:THR346 4.2 28.4 1.0 OD1 A:ASP324 4.2 7.6 1.0 CA A:GLN347 4.2 23.9 1.0 H A:GLY297 4.2 15.0 1.0 N A:ASN294 4.4 21.3 1.0 C A:ASN294 4.4 21.7 1.0 H A:GLN347 4.6 15.0 1.0 N A:SER298 4.7 23.9 1.0 N A:GLY297 4.7 27.2 1.0 O A:ARG344 4.7 24.0 1.0 CA A:SER298 4.7 22.2 1.0 O A:ASN294 4.7 20.3 1.0 OD1 A:ASN294 4.8 23.9 1.0 CA A:GLY297 4.8 25.4 1.0 CB A:ASP324 4.8 7.6 1.0 N A:TRP295 4.9 24.5 1.0 H A:TRP295 4.9 15.0 1.0 CA A:ASP293 5.0 16.3 1.0

Calcium binding site 2 out of 2 in the Influenza A Subtype N2 Neuraminidase Complexed with Aromatic BANA111 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 BANA111 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca488 b:24.9 occ:1.00 O B:GLY345 1.9 31.3 1.0 O B:GLN347 2.0 21.3 1.0 O B:ASP293 2.6 21.5 1.0 O B:GLY297 2.9 24.5 1.0 C B:GLY345 3.2 29.5 1.0 C B:GLN347 3.2 20.6 1.0 O B:THR346 3.4 32.6 1.0 C B:THR346 3.6 29.1 1.0 OD2 B:ASP324 3.6 7.1 1.0 C B:ASP293 3.8 19.8 1.0 C B:GLY297 3.9 24.7 1.0 N B:GLN347 4.0 26.7 1.0 CG B:ASP324 4.0 8.6 1.0 CA B:GLY348 4.1 14.7 1.0 CA B:GLY345 4.1 28.2 1.0 N B:GLY348 4.1 18.2 1.0 N B:THR346 4.1 28.5 1.0 CA B:ASN294 4.1 21.6 1.0 CA B:THR346 4.2 28.4 1.0 OD1 B:ASP324 4.2 7.6 1.0 CA B:GLN347 4.2 23.9 1.0 H B:GLY297 4.2 15.0 1.0 N B:ASN294 4.4 21.3 1.0 C B:ASN294 4.4 21.7 1.0 H B:GLN347 4.6 15.0 1.0 N B:SER298 4.7 23.9 1.0 N B:GLY297 4.7 27.2 1.0 O B:ARG344 4.7 24.0 1.0 CA B:SER298 4.7 22.2 1.0 O B:ASN294 4.7 20.3 1.0 OD1 B:ASN294 4.8 23.9 1.0 CA B:GLY297 4.8 25.4 1.0 CB B:ASP324 4.8 7.6 1.0 N B:TRP295 4.9 24.5 1.0 H B:TRP295 4.9 15.0 1.0 CA B:ASP293 5.0 16.3 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