Calcium in PDB 5kv8: Crystal Structure of A Hpiv Haemagglutinin-Neuraminidase-Inhibitor Complex

All present enzymatic activity of Crystal Structure of A Hpiv Haemagglutinin-Neuraminidase-Inhibitor Complex:
3.2.1.18;

The structure of Crystal Structure of A Hpiv Haemagglutinin-Neuraminidase-Inhibitor Complex, PDB code: 5kv8 was solved by L.Dirr, I.M.El-Deeb, L.M.G.Chavas, P.Guillon, M.Von Itzstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.78 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.570, 98.612, 103.386, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 20

The binding sites of Calcium atom in the Crystal Structure of A Hpiv Haemagglutinin-Neuraminidase-Inhibitor Complex (pdb code 5kv8). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of A Hpiv Haemagglutinin-Neuraminidase-Inhibitor Complex, PDB code: 5kv8:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of A Hpiv Haemagglutinin-Neuraminidase-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of A Hpiv Haemagglutinin-Neuraminidase-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca605 b:23.3 occ:1.00 O A:ASP279 2.3 20.9 1.0 O A:ALA316 2.4 19.8 1.0 O A:SER282 2.4 25.0 1.0 O A:GLY284 2.4 21.9 1.0 OD1 A:ASP279 2.4 20.9 1.0 OG A:SER282 2.6 24.8 1.0 O A:HOH735 2.6 23.4 1.0 C A:ASP279 3.3 21.3 1.0 C A:SER282 3.3 24.6 1.0 C A:ALA316 3.5 18.9 1.0 C A:GLY284 3.6 19.3 1.0 CG A:ASP279 3.6 18.8 1.0 CB A:SER282 3.7 25.5 1.0 CA A:ASP279 3.7 20.0 1.0 CA A:SER282 3.9 26.8 1.0 N A:SER282 4.1 25.3 1.0 O A:SER283 4.2 21.7 1.0 C A:SER283 4.2 22.0 1.0 CA A:ALA316 4.2 19.1 1.0 CA A:ILE285 4.3 22.2 1.0 CB A:ASP279 4.3 17.3 1.0 N A:SER283 4.4 23.7 1.0 N A:ILE285 4.4 19.8 1.0 N A:GLY284 4.4 19.2 1.0 N A:TYR280 4.4 18.2 1.0 O A:HOH845 4.5 33.1 1.0 N A:ALA317 4.6 17.4 1.0 OD2 A:ASP279 4.6 16.4 1.0 CA A:GLY284 4.6 19.8 1.0 CB A:ALA316 4.6 17.2 1.0 C A:ILE285 4.7 26.4 1.0 CA A:SER283 4.7 22.6 1.0 CA A:ALA317 4.8 17.6 1.0 O A:SER278 4.8 22.3 1.0 OE2 A:GLU286 4.8 30.0 1.0 CA A:TYR280 4.9 20.4 1.0 N A:GLU286 4.9 19.3 1.0 CB A:ALA317 5.0 17.1 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of A Hpiv Haemagglutinin-Neuraminidase-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of A Hpiv Haemagglutinin-Neuraminidase-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca605 b:27.8 occ:1.00 O B:ALA316 2.3 26.4 1.0 O B:GLY284 2.3 27.4 1.0 O B:HOH738 2.3 31.3 1.0 O B:ASP279 2.4 28.1 1.0 OD1 B:ASP279 2.4 26.8 1.0 O B:SER282 2.5 31.2 1.0 OG B:SER282 2.6 34.7 1.0 C B:ASP279 3.4 26.1 1.0 C B:ALA316 3.4 24.2 1.0 C B:SER282 3.4 34.6 1.0 C B:GLY284 3.5 27.6 1.0 CG B:ASP279 3.6 33.4 1.0 CB B:SER282 3.8 31.8 1.0 CA B:ASP279 3.8 24.2 1.0 CA B:SER282 4.0 28.9 1.0 O B:SER283 4.1 31.0 1.0 CA B:ILE285 4.2 30.9 1.0 CA B:ALA316 4.2 22.5 1.0 C B:SER283 4.2 27.3 1.0 N B:SER282 4.3 33.6 1.0 O B:HOH908 4.3 38.0 1.0 N B:ILE285 4.3 26.8 1.0 CB B:ASP279 4.3 22.9 1.0 N B:GLY284 4.4 29.4 1.0 N B:ALA317 4.5 23.5 1.0 N B:SER283 4.5 26.4 1.0 N B:TYR280 4.5 22.7 1.0 CA B:GLY284 4.6 25.1 1.0 OD2 B:ASP279 4.6 26.1 1.0 C B:ILE285 4.6 33.1 1.0 CA B:ALA317 4.7 22.6 1.0 O B:HOH843 4.7 41.4 1.0 CB B:ALA316 4.7 21.4 1.0 CA B:SER283 4.8 29.0 1.0 OE2 B:GLU286 4.8 34.0 1.0 N B:GLU286 4.8 30.0 1.0 CB B:ALA317 4.9 24.2 1.0 O B:SER278 4.9 26.5 1.0 CA B:TYR280 5.0 20.3 1.0

L.Dirr, I.M.El-Deeb, L.M.G.Chavas, P.Guillon, M.V.Itzstein. The Impact of the Butterfly Effect on Human Parainfluenza Virus Haemagglutinin-Neuraminidase Inhibitor Design. Sci Rep V. 7 4507 2017.
ISSN: ESSN 2045-2322
PubMed: 28674426
DOI: 10.1038/S41598-017-04656-Y