Calcium in PDB 4dgr: Influenza Subtype 9 Neuraminidase Benzoic Acid Inhibitor Complex

All present enzymatic activity of Influenza Subtype 9 Neuraminidase Benzoic Acid Inhibitor Complex:
3.2.1.18;

The structure of Influenza Subtype 9 Neuraminidase Benzoic Acid Inhibitor Complex, PDB code: 4dgr was solved by L.Venkatramani, E.Johnson, G.Kolavi, G.M.Air, W.Brouillette, B.H.M.Mooers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.61 / 1.55
Space group	I 4 3 2
Cell size a, b, c (Å), α, β, γ (°)	180.969, 180.969, 180.969, 90.00, 90.00, 90.00
R / Rfree (%)	12.1 / 15.2

The structure of Influenza Subtype 9 Neuraminidase Benzoic Acid Inhibitor Complex also contains other interesting chemical elements:

Potassium

(K)

1 atom

The binding sites of Calcium atom in the Influenza Subtype 9 Neuraminidase Benzoic Acid Inhibitor Complex (pdb code 4dgr). 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 Subtype 9 Neuraminidase Benzoic Acid Inhibitor Complex, PDB code: 4dgr:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Influenza Subtype 9 Neuraminidase Benzoic Acid Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Influenza Subtype 9 Neuraminidase Benzoic Acid Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca490 b:15.7 occ:1.00 O A:ASP293 2.5 13.9 1.0 O A:GLY297 2.5 15.9 1.0 O A:HOH521 2.6 17.1 1.0 OD2 A:ASP324 2.6 14.2 1.0 O A:ASN347 2.6 13.3 1.0 O A:HOH529 2.7 15.9 1.0 HA A:ASN294 3.3 14.2 1.0 CG A:ASP324 3.5 12.8 1.0 HA3 A:GLY348 3.6 13.9 1.0 HA2 A:GLY348 3.6 13.9 1.0 C A:ASP293 3.6 12.1 1.0 HA A:SER298 3.7 15.4 1.0 C A:GLY297 3.7 15.1 1.0 C A:ASN347 3.8 13.3 1.0 O A:HOH695 3.8 22.4 1.0 HB3 A:ASP324 3.9 13.9 1.0 CA A:GLY348 3.9 11.6 1.0 HG A:SER298 4.0 18.0 1.0 CA A:ASN294 4.0 11.8 1.0 O A:HOH570 4.1 13.4 1.0 H A:GLY297 4.1 19.9 1.0 CB A:ASP324 4.2 11.6 1.0 H A:ASN347 4.2 16.3 1.0 N A:ASN294 4.3 11.8 1.0 OD1 A:ASP324 4.3 11.9 1.0 C A:ASN294 4.3 13.4 1.0 N A:GLY348 4.3 12.5 1.0 HB2 A:ASP324 4.3 13.9 1.0 O A:ASN294 4.4 15.1 1.0 HB3 A:ASP293 4.4 15.4 1.0 N A:GLY297 4.4 16.6 1.0 HG3 A:ARG292 4.4 12.0 1.0 CA A:SER298 4.5 12.9 1.0 N A:SER298 4.5 13.8 1.0 H A:ASP293 4.6 14.8 1.0 CA A:GLY297 4.6 15.2 1.0 CA A:ASP293 4.7 11.6 1.0 N A:ASP293 4.8 12.3 1.0 OG A:SER298 4.8 15.0 1.0 N A:ASN347 4.9 13.6 1.0 O A:ASN344 5.0 16.1 1.0 CA A:ASN347 5.0 14.0 1.0 O A:PRO326 5.0 17.5 1.0 HA3 A:GLY297 5.0 18.3 1.0

Calcium binding site 2 out of 2 in the Influenza Subtype 9 Neuraminidase Benzoic Acid Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Influenza Subtype 9 Neuraminidase Benzoic Acid Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca491 b:19.2 occ:0.19 O A:HOH618 2.4 19.1 1.0 O A:HOH497 3.8 13.8 1.0 OD2 A:ASP113 4.4 10.7 1.0 OD1 A:ASP113 4.7 10.9 1.0 CG A:ASP113 5.0 10.2 1.0

L.Venkatramani, E.S.Johnson, G.Kolavi, G.M.Air, W.J.Brouillette, B.H.Mooers. Crystal Structure of A New Benzoic Acid Inhibitor of Influenza Neuraminidase Bound with A New Tilt Induced By Overpacking Sub-Site C6. Bmc Struct.Biol. V. 12 7 2012.
ISSN: ESSN 1472-6807
PubMed: 22559154
DOI: 10.1186/1472-6807-12-7