Calcium in PDB 6g01: Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Monomethyl Ester

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

The structure of Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Monomethyl Ester, PDB code: 6g01 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)	44.89 / 1.61
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.583, 137.408, 118.451, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 20.5

The binding sites of Calcium atom in the Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Monomethyl Ester (pdb code 6g01). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Monomethyl Ester, PDB code: 6g01:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Monomethyl 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 Monomethyl Ester within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:14.9 occ:1.00 OD2 A:ASP324 2.3 12.5 1.0 O A:ASN344 2.3 15.7 0.5 O A:ASP294 2.3 13.9 1.0 O A:ASN344 2.4 16.1 0.5 O A:GLY298 2.4 14.9 1.0 O A:HOH680 2.4 17.4 1.0 O A:GLY342 2.4 16.8 1.0 CG A:ASP324 3.5 13.0 1.0 C A:GLY342 3.5 17.5 1.0 C A:GLY298 3.5 15.1 1.0 C A:ASN344 3.5 15.4 0.5 C A:ASN344 3.5 15.8 0.5 C A:ASP294 3.5 13.8 1.0 CA A:GLY345 4.0 14.9 1.0 O A:HOH801 4.0 14.9 1.0 O A:ALA343 4.1 14.4 1.0 CA A:GLY342 4.1 18.0 1.0 N A:GLY345 4.2 15.2 1.0 C A:ALA343 4.2 15.0 1.0 CB A:ASP324 4.2 13.2 1.0 N A:GLY298 4.3 14.9 1.0 CA A:ASN295 4.3 14.4 1.0 OD1 A:ASP324 4.3 12.9 1.0 N A:SER299 4.3 15.1 1.0 N A:ASN295 4.4 13.2 1.0 CA A:SER299 4.4 15.6 1.0 CA A:GLY298 4.4 15.1 1.0 N A:ASN344 4.4 15.0 0.5 N A:ASN344 4.5 15.4 0.5 N A:ALA343 4.5 16.2 1.0 CA A:ASP294 4.6 12.7 1.0 CA A:ASN344 4.7 15.6 0.5 O A:ASN341 4.7 16.9 1.0 CB A:ASP294 4.7 13.3 1.0 CA A:ASN344 4.7 16.2 0.5 C A:ASN295 4.7 14.9 1.0 N A:ASP294 4.7 13.9 1.0 CA A:ALA343 4.7 15.6 1.0 OD1 A:ASP294 4.8 14.7 1.0 O A:PRO326 4.9 16.4 1.0

Calcium binding site 2 out of 4 in the Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Monomethyl 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 Monomethyl Ester within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:19.8 occ:1.00 O A:HOH758 2.2 24.7 1.0 OD1 A:ASP376 2.3 16.0 1.0 OD1 A:ASN378 2.3 18.2 1.0 OD1 A:ASP384 2.4 20.2 1.0 O A:HOH867 2.4 29.4 1.0 O A:ASN386 2.4 22.0 1.0 OD2 A:ASP376 2.9 20.2 1.0 CG A:ASP376 2.9 17.1 1.0 CG A:ASP384 3.3 20.4 1.0 CG A:ASN378 3.5 19.1 1.0 OD2 A:ASP384 3.5 22.5 1.0 C A:ASN386 3.5 21.4 1.0 N A:ASN386 4.0 20.3 1.0 ND2 A:ASN378 4.0 21.8 1.0 O A:ASP384 4.1 16.9 1.0 CA A:ASN386 4.2 22.0 1.0 CB A:ASN386 4.3 25.3 1.0 CB A:ASP376 4.4 16.2 1.0 C A:ASP384 4.5 18.9 1.0 N A:GLY379 4.5 16.4 1.0 N A:ASN378 4.5 14.5 1.0 C A:ASN378 4.5 16.1 1.0 CB A:ASP384 4.6 19.6 1.0 N A:PHE387 4.6 21.4 1.0 CD1 A:ILE321 4.6 18.5 0.4 CA A:GLY379 4.6 16.3 1.0 CB A:ASN378 4.7 16.8 1.0 O A:HOH904 4.7 22.8 1.0 CA A:ASN378 4.8 15.6 1.0 CA A:PHE387 4.9 20.9 1.0 CA A:ASP384 4.9 19.6 1.0 O A:ASN378 4.9 17.9 1.0 OG A:SER319 4.9 16.9 1.0 CA A:ASP376 4.9 15.7 1.0 C A:ASN385 5.0 22.7 1.0

Calcium binding site 3 out of 4 in the Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Monomethyl 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 Monomethyl Ester within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca501 b:15.3 occ:1.00 OD2 B:ASP324 2.3 13.9 1.0 O B:ASN344 2.3 15.7 1.0 O B:ASP294 2.4 14.0 1.0 O B:GLY298 2.4 15.4 1.0 O B:HOH645 2.4 17.1 1.0 O B:GLY342 2.4 17.8 1.0 CG B:ASP324 3.5 14.7 1.0 C B:GLY342 3.5 18.7 1.0 C B:ASN344 3.5 16.5 1.0 C B:GLY298 3.5 17.3 1.0 C B:ASP294 3.5 14.6 1.0 CA B:GLY345 3.9 13.9 1.0 O B:HOH783 4.0 14.0 1.0 O B:ALA343 4.1 16.7 1.0 CA B:GLY342 4.2 18.6 1.0 N B:GLY345 4.2 14.9 1.0 CB B:ASP324 4.2 14.9 1.0 C B:ALA343 4.2 17.3 1.0 N B:GLY298 4.3 15.5 1.0 CA B:ASN295 4.3 14.2 1.0 OD1 B:ASP324 4.3 13.1 1.0 N B:SER299 4.3 15.9 1.0 CA B:SER299 4.3 17.0 1.0 N B:ASN295 4.4 12.9 1.0 CA B:GLY298 4.5 16.7 1.0 N B:ALA343 4.5 17.9 1.0 N B:ASN344 4.5 17.9 1.0 CA B:ASP294 4.6 13.2 1.0 CA B:ASN344 4.6 19.2 1.0 O B:ASN341 4.7 17.7 1.0 C B:ASN295 4.7 15.0 1.0 CB B:ASP294 4.7 14.3 1.0 CA B:ALA343 4.7 17.6 1.0 N B:ASP294 4.8 14.5 1.0 OD1 B:ASP294 4.8 14.5 1.0 O B:PRO326 4.9 16.8 1.0

Calcium binding site 4 out of 4 in the Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Monomethyl Ester


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Complex of Neuraminidase From H1N1 Influenza Virus with Tamiphosphor Monomethyl Ester within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca502 b:20.6 occ:1.00 O B:HOH699 2.2 26.6 1.0 OD1 B:ASN378 2.3 19.1 1.0 OD1 B:ASP376 2.3 15.6 1.0 OD1 B:ASP384 2.4 19.9 1.0 O B:ASN386 2.5 22.6 1.0 O B:HOH892 2.6 28.3 1.0 CG B:ASP376 3.0 18.2 1.0 OD2 B:ASP376 3.1 20.9 1.0 CG B:ASP384 3.4 22.3 1.0 CG B:ASN378 3.4 19.6 1.0 C B:ASN386 3.6 24.2 1.0 OD2 B:ASP384 3.6 24.0 1.0 ND2 B:ASN378 4.0 23.0 1.0 N B:ASN386 4.0 23.4 1.0 O B:ASP384 4.2 19.1 1.0 CA B:ASN386 4.2 23.8 1.0 CB B:ASN386 4.3 28.5 1.0 CB B:ASP376 4.4 16.7 1.0 N B:GLY379 4.4 16.8 1.0 N B:ASN378 4.5 16.9 1.0 C B:ASP384 4.5 21.3 1.0 C B:ASN378 4.5 17.5 1.0 N B:PHE387 4.6 22.3 1.0 O B:HOH902 4.6 26.4 1.0 CB B:ASP384 4.6 20.6 1.0 CA B:GLY379 4.7 17.6 1.0 CB B:ASN378 4.7 18.0 1.0 CA B:ASN378 4.8 17.5 1.0 CA B:ASP376 4.9 15.9 1.0 CA B:PHE387 4.9 21.4 1.0 C B:ASN385 4.9 24.1 1.0 O B:ASN378 5.0 18.6 1.0 C B:ASP376 5.0 15.3 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