Calcium in PDB 1a4q: Influenza Virus B/Beijing/1/87 Neuraminidase Complexed with Dihydropyran-Phenethyl-Propyl-Carboxamide

All present enzymatic activity of Influenza Virus B/Beijing/1/87 Neuraminidase Complexed with Dihydropyran-Phenethyl-Propyl-Carboxamide:
3.2.1.18;

The structure of Influenza Virus B/Beijing/1/87 Neuraminidase Complexed with Dihydropyran-Phenethyl-Propyl-Carboxamide, PDB code: 1a4q was solved by A.Cleasby, O.Singh, T.Skarzynski, A.J.Wonacott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.00 / 1.90
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.300, 88.300, 221.100, 90.00, 90.00, 120.00
R / Rfree (%)	20.1 / n/a

The binding sites of Calcium atom in the Influenza Virus B/Beijing/1/87 Neuraminidase Complexed with Dihydropyran-Phenethyl-Propyl-Carboxamide (pdb code 1a4q). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Influenza Virus B/Beijing/1/87 Neuraminidase Complexed with Dihydropyran-Phenethyl-Propyl-Carboxamide, PDB code: 1a4q:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Influenza Virus B/Beijing/1/87 Neuraminidase Complexed with Dihydropyran-Phenethyl-Propyl-Carboxamide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Influenza Virus B/Beijing/1/87 Neuraminidase Complexed with Dihydropyran-Phenethyl-Propyl-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca2 b:14.5 occ:1.00 O A:ASP292 2.4 10.8 1.0 O A:GLY345 2.4 9.3 1.0 O A:THR296 2.4 12.0 1.0 O A:GLY343 2.4 13.5 1.0 O A:HOH600 2.4 10.5 1.0 OD2 A:ASP323 2.6 9.5 1.0 C A:GLY343 3.4 13.8 1.0 C A:THR296 3.5 13.6 1.0 C A:GLY345 3.6 9.7 1.0 C A:ASP292 3.6 10.7 1.0 CG A:ASP323 3.7 11.7 1.0 CA A:GLY343 4.1 13.4 1.0 CA A:GLY346 4.1 8.3 1.0 O A:HOH467 4.1 11.2 1.0 N A:ALA297 4.2 13.8 1.0 CA A:ALA297 4.2 12.7 1.0 N A:GLY346 4.2 10.2 1.0 CA A:ASN293 4.3 9.4 1.0 N A:THR296 4.3 14.0 1.0 C A:ARG344 4.4 15.5 1.0 N A:ASN293 4.4 10.0 1.0 N A:GLY345 4.4 13.3 1.0 C A:ASN293 4.4 11.3 1.0 OD1 A:ASP323 4.4 10.0 1.0 N A:ARG344 4.4 16.2 1.0 CA A:THR296 4.5 15.1 1.0 O A:ARG344 4.5 13.7 1.0 CB A:ASP323 4.5 9.4 1.0 CA A:ASP292 4.6 9.4 1.0 CA A:GLY345 4.6 11.5 1.0 CB A:ASP292 4.7 10.6 1.0 N A:SER294 4.7 12.1 1.0 N A:ASP292 4.7 10.4 1.0 O A:LYS342 4.7 19.4 1.0 CA A:ARG344 4.8 18.0 1.0 O A:ASN293 4.8 13.4 1.0 O A:PRO325 4.8 10.3 1.0

Calcium binding site 2 out of 3 in the Influenza Virus B/Beijing/1/87 Neuraminidase Complexed with Dihydropyran-Phenethyl-Propyl-Carboxamide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Influenza Virus B/Beijing/1/87 Neuraminidase Complexed with Dihydropyran-Phenethyl-Propyl-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca2 b:13.4 occ:1.00 O B:ASP292 2.4 7.9 1.0 O B:GLY345 2.4 9.2 1.0 O B:THR296 2.4 12.0 1.0 O B:HOH545 2.5 10.3 1.0 O B:GLY343 2.5 11.7 1.0 OD2 B:ASP323 2.6 8.4 1.0 C B:THR296 3.5 12.5 1.0 C B:GLY343 3.5 13.2 1.0 C B:ASP292 3.6 9.8 1.0 C B:GLY345 3.6 10.2 1.0 CG B:ASP323 3.7 15.4 1.0 N B:ALA297 4.1 8.9 1.0 CA B:GLY346 4.1 6.3 1.0 CA B:ALA297 4.2 10.2 1.0 CA B:GLY343 4.2 13.1 1.0 O B:HOH696 4.2 7.0 1.0 CA B:ASN293 4.2 10.7 1.0 N B:GLY345 4.3 11.4 1.0 N B:GLY346 4.3 8.2 1.0 C B:ARG344 4.3 12.7 1.0 N B:ASN293 4.4 10.0 1.0 C B:ASN293 4.4 12.8 1.0 N B:ARG344 4.4 12.0 1.0 OD1 B:ASP323 4.5 11.4 1.0 N B:THR296 4.5 11.2 1.0 CB B:ASP323 4.5 11.6 1.0 O B:ARG344 4.6 10.9 1.0 CA B:THR296 4.6 9.9 1.0 CA B:GLY345 4.6 10.2 1.0 CA B:ASP292 4.6 11.5 1.0 CA B:ARG344 4.7 15.2 1.0 O B:ASN293 4.7 11.7 1.0 O B:LYS342 4.7 16.9 1.0 CB B:ASP292 4.7 11.7 1.0 N B:SER294 4.8 12.8 1.0 N B:ASP292 4.8 10.2 1.0 O B:PRO325 4.8 10.0 1.0 CB B:ALA297 5.0 11.6 1.0

Calcium binding site 3 out of 3 in the Influenza Virus B/Beijing/1/87 Neuraminidase Complexed with Dihydropyran-Phenethyl-Propyl-Carboxamide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Influenza Virus B/Beijing/1/87 Neuraminidase Complexed with Dihydropyran-Phenethyl-Propyl-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca3 b:16.5 occ:0.58 OE2 B:GLU167 4.9 11.6 1.0

N.R.Taylor, A.Cleasby, O.Singh, T.Skarzynski, A.J.Wonacott, P.W.Smith, S.L.Sollis, P.D.Howes, P.C.Cherry, R.Bethell, P.Colman, J.Varghese. Dihydropyrancarboxamides Related to Zanamivir: A New Series of Inhibitors of Influenza Virus Sialidases. 2. Crystallographic and Molecular Modeling Study of Complexes of 4-Amino-4H-Pyran-6-Carboxamides and Sialidase From Influenza Virus Types A and B. J.Med.Chem. V. 41 798 1998.
ISSN: ISSN 0022-2623
PubMed: 9526556
DOI: 10.1021/JM9703754