Calcium in PDB 4wef: Structure of the Hemagglutinin-Neuraminidase From Human Parainfluenza Virus Type III: Complex with Difluorosialic Acid

The structure of Structure of the Hemagglutinin-Neuraminidase From Human Parainfluenza Virus Type III: Complex with Difluorosialic Acid, PDB code: 4wef was solved by V.A.Streltsov, P.Pilling, S.Barrett, J.Mckimm-Breschkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	77.46 / 2.50
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	218.668, 218.668, 109.769, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 25.8

The structure of Structure of the Hemagglutinin-Neuraminidase From Human Parainfluenza Virus Type III: Complex with Difluorosialic Acid also contains other interesting chemical elements:

Fluorine

(F)

10 atoms

The binding sites of Calcium atom in the Structure of the Hemagglutinin-Neuraminidase From Human Parainfluenza Virus Type III: Complex with Difluorosialic Acid (pdb code 4wef). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Structure of the Hemagglutinin-Neuraminidase From Human Parainfluenza Virus Type III: Complex with Difluorosialic Acid, PDB code: 4wef:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Structure of the Hemagglutinin-Neuraminidase From Human Parainfluenza Virus Type III: Complex with Difluorosialic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of the Hemagglutinin-Neuraminidase From Human Parainfluenza Virus Type III: Complex with Difluorosialic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca619 b:37.6 occ:1.00 O A:HOH783 2.3 33.2 1.0 O A:ALA316 2.3 29.1 1.0 OG A:SER282 2.3 39.7 1.0 O A:ASP279 2.3 38.6 1.0 O A:SER282 2.3 43.1 1.0 O A:GLY284 2.3 35.4 1.0 OD1 A:ASP279 2.3 38.1 1.0 C A:SER282 3.2 40.0 1.0 C A:ASP279 3.3 37.4 1.0 CB A:SER282 3.5 41.3 1.0 C A:ALA316 3.5 29.1 1.0 CG A:ASP279 3.5 35.8 1.0 C A:GLY284 3.5 35.0 1.0 CA A:ASP279 3.7 37.2 1.0 CA A:SER282 3.8 40.2 1.0 O A:PRO283 4.0 37.4 1.0 C A:PRO283 4.0 37.3 1.0 N A:SER282 4.1 40.7 1.0 N A:PRO283 4.2 42.5 1.0 CB A:ASP279 4.2 37.4 1.0 CA A:ALA316 4.3 29.3 1.0 CA A:ILE285 4.3 33.5 1.0 N A:GLY284 4.4 35.9 1.0 N A:ILE285 4.4 33.2 1.0 CA A:PRO283 4.4 42.5 1.0 N A:TYR280 4.5 34.7 1.0 OD2 A:ASP279 4.5 34.0 1.0 CA A:GLY284 4.5 34.7 1.0 N A:ALA317 4.5 26.4 1.0 O A:HOH788 4.6 37.4 1.0 O A:SER278 4.7 47.1 1.0 C A:ILE285 4.7 35.6 1.0 CA A:ALA317 4.7 25.6 1.0 CB A:ALA316 4.8 30.0 1.0 CB A:ALA317 4.9 26.3 1.0 CA A:TYR280 4.9 34.0 1.0 N A:ASP279 5.0 39.5 1.0 N A:GLU286 5.0 36.2 1.0

Calcium binding site 2 out of 2 in the Structure of the Hemagglutinin-Neuraminidase From Human Parainfluenza Virus Type III: Complex with Difluorosialic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of the Hemagglutinin-Neuraminidase From Human Parainfluenza Virus Type III: Complex with Difluorosialic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca619 b:32.6 occ:1.00 O B:HOH722 2.3 27.2 1.0 O B:ALA316 2.3 33.5 1.0 O B:GLY284 2.3 33.6 1.0 O B:ASP279 2.3 28.9 1.0 O B:SER282 2.3 36.4 1.0 OD1 B:ASP279 2.3 36.3 1.0 OG B:SER282 2.4 42.5 1.0 C B:SER282 3.2 37.0 1.0 C B:ASP279 3.3 29.9 1.0 C B:ALA316 3.5 35.9 1.0 CG B:ASP279 3.5 31.2 1.0 C B:GLY284 3.5 35.5 1.0 CB B:SER282 3.5 35.7 1.0 CA B:ASP279 3.7 30.0 1.0 CA B:SER282 3.8 35.8 1.0 O B:HOH822 3.8 28.4 1.0 O B:PRO283 4.0 31.7 1.0 N B:SER282 4.0 36.5 1.0 C B:PRO283 4.1 35.8 1.0 CB B:ASP279 4.2 29.6 1.0 CA B:ILE285 4.2 32.5 1.0 CA B:ALA316 4.3 35.5 1.0 N B:ILE285 4.3 33.8 1.0 N B:PRO283 4.3 39.9 1.0 N B:TYR280 4.4 29.7 1.0 N B:ALA317 4.4 35.2 1.0 N B:GLY284 4.4 37.3 1.0 OD2 B:ASP279 4.5 29.7 1.0 CA B:GLY284 4.6 37.3 1.0 CA B:PRO283 4.6 39.3 1.0 CA B:ALA317 4.6 33.9 1.0 CB B:ALA317 4.6 35.5 1.0 N B:GLU286 4.7 27.8 1.0 C B:ILE285 4.7 29.1 1.0 CB B:ALA316 4.8 35.9 1.0 O B:TYR280 4.9 36.9 1.0 CA B:TYR280 4.9 32.8 1.0 C B:TYR280 4.9 36.7 1.0

V.A.Streltsov, P.Pilling, S.Barrett, J.L.Mckimm-Breschkin. Catalytic Mechanism and Novel Receptor Binding Sites of Human Parainfluenza Virus Type 3 Hemagglutinin-Neuraminidase (HPIV3 Hn) Antiviral Res. V. 123 216 2015.
ISSN: ISSN 0166-3542
PubMed: 26364554
DOI: 10.1016/J.ANTIVIRAL.2015.08.014