Calcium in PDB 6g02: Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Omega-Azidohexyl Ester

All present enzymatic activity of Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Omega-Azidohexyl Ester:
3.2.1.18;

The structure of Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Omega-Azidohexyl Ester, PDB code: 6g02 was solved by P.Pachl, J.Pokorna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.71 / 1.84
Space group	P 4
Cell size a, b, c (Å), α, β, γ (°)	114.860, 114.860, 63.899, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 19.7

The binding sites of Calcium atom in the Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Omega-Azidohexyl Ester (pdb code 6g02). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Omega-Azidohexyl Ester, PDB code: 6g02:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Omega-Azidohexyl Ester


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Omega-Azidohexyl Ester within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:16.4 occ:1.00 O A:ASN344 2.2 14.7 1.0 O A:HOH764 2.3 16.2 1.0 O A:ASP294 2.3 15.3 1.0 OD2 A:ASP324 2.4 16.1 1.0 O A:GLY298 2.4 17.8 1.0 O A:GLY342 2.4 17.6 1.0 C A:GLY342 3.4 17.6 1.0 C A:GLY298 3.5 16.1 1.0 C A:ASN344 3.5 15.9 1.0 CG A:ASP324 3.5 16.2 1.0 C A:ASP294 3.5 13.6 1.0 CA A:GLY345 4.0 14.8 1.0 CA A:GLY342 4.1 17.6 1.0 O A:HOH690 4.1 11.8 1.0 O A:ALA343 4.1 14.3 1.0 C A:ALA343 4.2 16.4 1.0 N A:GLY345 4.2 13.8 1.0 CA A:ASN295 4.2 14.7 1.0 CB A:ASP324 4.3 16.0 1.0 N A:SER299 4.3 15.0 1.0 N A:GLY298 4.3 15.8 1.0 CA A:SER299 4.3 16.0 1.0 N A:ASN344 4.3 16.3 1.0 N A:ASN295 4.3 14.2 1.0 OD1 A:ASP324 4.4 14.0 1.0 CA A:GLY298 4.4 16.1 1.0 N A:ALA343 4.5 18.1 1.0 CA A:ASP294 4.6 15.8 1.0 CA A:ASN344 4.6 16.6 1.0 O A:ASN341 4.6 18.3 1.0 C A:ASN295 4.6 16.0 1.0 CA A:ALA343 4.7 17.4 1.0 CB A:ASP294 4.7 15.3 1.0 N A:ASP294 4.7 15.0 1.0 OD1 A:ASP294 4.8 16.9 1.0 O A:PRO326 4.9 15.9 1.0 N A:TRP296 5.0 15.5 1.0 CG A:ASP294 5.0 16.9 1.0

Calcium binding site 2 out of 3 in the Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Omega-Azidohexyl Ester


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Omega-Azidohexyl Ester within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca501 b:24.9 occ:1.00 O B:ASP294 2.3 21.2 1.0 O B:ASN344 2.3 22.2 1.0 O B:GLY298 2.3 23.5 1.0 OD2 B:ASP324 2.3 19.9 1.0 O B:GLY342 2.4 25.0 1.0 O B:HOH608 2.5 21.8 1.0 C B:GLY298 3.5 24.7 1.0 C B:GLY342 3.5 28.4 1.0 C B:ASP294 3.5 19.6 1.0 CG B:ASP324 3.5 21.0 1.0 C B:ASN344 3.5 22.5 1.0 CA B:GLY345 4.0 20.2 1.0 O B:HOH729 4.0 22.3 1.0 CA B:GLY342 4.1 27.6 1.0 N B:GLY298 4.2 23.7 1.0 N B:GLY345 4.2 21.4 1.0 O B:ALA343 4.2 24.0 1.0 CA B:ASN295 4.2 20.0 1.0 CB B:ASP324 4.2 20.7 1.0 C B:ALA343 4.3 24.3 1.0 N B:SER299 4.3 22.7 1.0 N B:ASN295 4.3 19.9 1.0 OD1 B:ASP324 4.3 21.2 1.0 CA B:SER299 4.4 23.0 1.0 CA B:GLY298 4.4 23.4 1.0 N B:ALA343 4.5 26.9 1.0 N B:ASN344 4.5 24.7 1.0 CA B:ASP294 4.5 20.0 1.0 C B:ASN295 4.6 21.6 1.0 CB B:ASP294 4.6 20.7 1.0 CA B:ASN344 4.7 24.0 1.0 O B:ASN341 4.7 25.1 1.0 CA B:ALA343 4.7 27.2 1.0 N B:ASP294 4.7 18.8 1.0 O B:PRO326 4.8 22.4 1.0 OD1 B:ASP294 4.9 21.1 1.0

Calcium binding site 3 out of 3 in the Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Omega-Azidohexyl Ester


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Omega-Azidohexyl Ester within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca502 b:62.0 occ:1.00 OD2 B:ASP376 2.6 24.9 1.0 O B:ASP384 2.8 31.3 1.0 O B:HOH885 2.9 34.8 1.0 OD1 B:ASP376 3.1 25.5 1.0 CG B:ASP376 3.2 26.2 1.0 O B:HOH664 3.5 37.7 1.0 C B:ASP384 3.6 33.3 1.0 N B:ASP384 3.7 27.0 1.0 CB B:ASP384 3.9 39.1 1.0 CA B:GLY379 3.9 23.9 1.0 CA B:ASP384 3.9 33.2 1.0 O B:GLY382 4.0 25.4 1.0 N B:GLY379 4.0 24.0 1.0 O B:ASN386 4.1 35.6 1.0 OG B:SER319 4.1 21.1 1.0 C B:ASN378 4.1 26.0 1.0 C B:GLY382 4.2 29.4 1.0 O B:ASN378 4.2 27.7 1.0 N B:ASN386 4.3 40.5 1.0 CB B:ASN378 4.4 33.0 1.0 C B:THR383 4.4 26.9 1.0 N B:THR383 4.5 27.3 1.0 CA B:SER319 4.6 22.6 1.0 CB B:SER319 4.7 20.4 1.0 CB B:ASN386 4.7 40.1 1.0 CA B:GLY382 4.7 29.3 1.0 CA B:ASN378 4.7 29.4 1.0 N B:ASN385 4.7 36.8 1.0 CB B:ASP376 4.8 24.1 1.0 C B:ASN386 4.9 38.8 1.0 CA B:THR383 4.9 27.4 1.0 N B:GLY320 4.9 25.0 1.0 CG B:ASP384 4.9 43.3 1.0 CA B:ASN386 4.9 40.8 1.0

M.Kozisek, V.Navratil, K.Rojikova, J.Pokorna, C.Berenguer Albinana, P.Pachl, J.Zemanova, A.Machara, P.Sacha, J.Hudlicky, I.Cisarova, P.Rezacova, J.Konvalinka. Dna-Linked Inhibitor Antibody Assay (Diana) As A New Method For Screening Influenza Neuraminidase Inhibitors. Biochem. J. V. 475 3847 2018.
ISSN: ESSN 1470-8728
PubMed: 30404922
DOI: 10.1042/BCJ20180764