Calcium in PDB 4ks4: Influenza Neuraminidase in Complex with Antiviral Compound (3S,4R,5R)- 4-(Acetylamino)-3-{4-[(1R)-1-Hydroxypropyl]-1H-1,2,3-Triazol-1-Yl}-5- (Pentan-3-Yloxy)Cyclohex-1-Ene-1-Carboxylic Acid

The structure of Influenza Neuraminidase in Complex with Antiviral Compound (3S,4R,5R)- 4-(Acetylamino)-3-{4-[(1R)-1-Hydroxypropyl]-1H-1,2,3-Triazol-1-Yl}-5- (Pentan-3-Yloxy)Cyclohex-1-Ene-1-Carboxylic Acid, PDB code: 4ks4 was solved by P.S.Kerry, R.J.M.Russell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.97 / 2.50
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	90.680, 90.680, 107.998, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 24.6

The binding sites of Calcium atom in the Influenza Neuraminidase in Complex with Antiviral Compound (3S,4R,5R)- 4-(Acetylamino)-3-{4-[(1R)-1-Hydroxypropyl]-1H-1,2,3-Triazol-1-Yl}-5- (Pentan-3-Yloxy)Cyclohex-1-Ene-1-Carboxylic Acid (pdb code 4ks4). 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 Influenza Neuraminidase in Complex with Antiviral Compound (3S,4R,5R)- 4-(Acetylamino)-3-{4-[(1R)-1-Hydroxypropyl]-1H-1,2,3-Triazol-1-Yl}-5- (Pentan-3-Yloxy)Cyclohex-1-Ene-1-Carboxylic Acid, PDB code: 4ks4:

Calcium binding site 1 out of 1 in the Influenza Neuraminidase in Complex with Antiviral Compound (3S,4R,5R)- 4-(Acetylamino)-3-{4-[(1R)-1-Hydroxypropyl]-1H-1,2,3-Triazol-1-Yl}-5- (Pentan-3-Yloxy)Cyclohex-1-Ene-1-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Influenza Neuraminidase in Complex with Antiviral Compound (3S,4R,5R)- 4-(Acetylamino)-3-{4-[(1R)-1-Hydroxypropyl]-1H-1,2,3-Triazol-1-Yl}-5- (Pentan-3-Yloxy)Cyclohex-1-Ene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:22.0 occ:1.00 O A:HOH608 2.1 21.8 1.0 O A:ASP293 2.4 23.2 1.0 O A:TYR347 2.4 34.4 1.0 OD1 A:ASP324 2.4 21.1 1.0 O A:GLY297 3.0 18.2 1.0 C A:TYR347 3.4 25.6 1.0 CG A:ASP324 3.5 18.2 1.0 C A:ASP293 3.6 19.6 1.0 CA A:GLY348 3.6 15.6 1.0 O A:GLY346 3.8 41.3 1.0 N A:GLY348 3.9 17.7 1.0 C A:GLY297 4.0 21.4 1.0 OD2 A:ASP324 4.2 16.2 1.0 O A:HOH691 4.2 17.8 1.0 O A:GLN345 4.2 20.4 1.0 CA A:ASN294 4.3 16.1 1.0 C A:GLY346 4.4 33.8 1.0 CB A:ASP324 4.4 14.1 1.0 N A:ASN294 4.4 14.0 1.0 OD2 A:ASP293 4.5 15.9 1.0 CA A:TYR347 4.6 27.2 1.0 N A:TYR347 4.6 27.7 1.0 CA A:ASP293 4.6 18.4 1.0 CA A:THR298 4.7 14.9 1.0 N A:THR298 4.7 18.5 1.0 CB A:ASP293 4.7 15.8 1.0 N A:GLY297 4.8 17.9 1.0 C A:ASN294 4.8 17.1 1.0 O A:PRO326 4.9 23.2 1.0 N A:ASP293 4.9 15.4 1.0 CA A:GLY297 4.9 20.2 1.0

P.S.Kerry, S.Mohan, R.J.Russell, N.Bance, M.Niikura, B.M.Pinto. Structural Basis For A Class of Nanomolar Influenza A Neuraminidase Inhibitors. Sci Rep V. 3 2871 2013.
ISSN: ESSN 2045-2322
PubMed: 24129600
DOI: 10.1038/SREP02871