Calcium in PDB 7e6q: Crystal Structure of Influenza A Virus Neuraminidase N5 Complexed with 4'-Phenyl-1,2,3-Triazolylated Oseltamivir Carboxylate

All present enzymatic activity of Crystal Structure of Influenza A Virus Neuraminidase N5 Complexed with 4'-Phenyl-1,2,3-Triazolylated Oseltamivir Carboxylate:
3.2.1.18;

The structure of Crystal Structure of Influenza A Virus Neuraminidase N5 Complexed with 4'-Phenyl-1,2,3-Triazolylated Oseltamivir Carboxylate, PDB code: 7e6q was solved by P.F.Wang, O.O.Babayemi, C.N.Li, L.F.Fu, S.S.Zhang, J.X.Qi, X.Lv, X.B.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.37 / 2.20
Space group	P 4
Cell size a, b, c (Å), α, β, γ (°)	109.064, 109.064, 71.149, 90, 90, 90
R / Rfree (%)	20.7 / 23.6

The binding sites of Calcium atom in the Crystal Structure of Influenza A Virus Neuraminidase N5 Complexed with 4'-Phenyl-1,2,3-Triazolylated Oseltamivir Carboxylate (pdb code 7e6q). 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 Influenza A Virus Neuraminidase N5 Complexed with 4'-Phenyl-1,2,3-Triazolylated Oseltamivir Carboxylate, PDB code: 7e6q:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Influenza A Virus Neuraminidase N5 Complexed with 4'-Phenyl-1,2,3-Triazolylated Oseltamivir Carboxylate


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 Influenza A Virus Neuraminidase N5 Complexed with 4'-Phenyl-1,2,3-Triazolylated Oseltamivir Carboxylate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:34.2 occ:1.00 O A:ASP294 2.3 28.1 1.0 O A:HOH634 2.3 27.0 1.0 O A:TYR349 2.4 33.5 1.0 O A:GLY298 2.5 31.8 1.0 OD2 A:ASP324 2.5 33.2 1.0 C A:ASP294 3.5 28.2 1.0 C A:GLY298 3.6 35.9 1.0 C A:TYR349 3.6 34.9 1.0 CG A:ASP324 3.6 33.5 1.0 CA A:GLY350 3.9 28.3 1.0 N A:GLY350 4.2 29.6 1.0 O A:THR346 4.2 38.6 1.0 N A:MET299 4.3 34.9 1.0 CA A:MET299 4.3 33.4 1.0 OD1 A:ASP324 4.3 32.2 1.0 CB A:ASP324 4.4 29.2 1.0 N A:ASN295 4.4 30.3 1.0 CA A:ASN295 4.4 31.7 1.0 OD1 A:ASP294 4.4 28.6 1.0 CB A:ASP294 4.4 29.3 1.0 CA A:ASP294 4.5 28.6 1.0 N A:GLY298 4.5 35.6 1.0 CA A:GLY298 4.6 33.4 1.0 N A:TYR349 4.7 33.6 1.0 N A:ASP294 4.8 28.2 1.0 CA A:TYR349 4.8 33.0 1.0 C A:ASN295 4.8 33.1 1.0 CG A:ASP294 4.9 30.6 1.0 N A:TRP296 4.9 40.3 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Influenza A Virus Neuraminidase N5 Complexed with 4'-Phenyl-1,2,3-Triazolylated Oseltamivir Carboxylate


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 Influenza A Virus Neuraminidase N5 Complexed with 4'-Phenyl-1,2,3-Triazolylated Oseltamivir Carboxylate within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca501 b:48.0 occ:1.00 O B:ASP294 2.3 44.3 1.0 O B:HOH612 2.3 45.4 1.0 O B:TYR349 2.4 63.6 1.0 O B:GLY298 2.5 49.1 1.0 OD2 B:ASP324 2.6 48.4 1.0 C B:TYR349 3.5 66.5 1.0 C B:ASP294 3.5 43.4 1.0 C B:GLY298 3.6 52.1 1.0 CG B:ASP324 3.7 50.0 1.0 CA B:GLY350 3.7 47.0 1.0 N B:GLY350 4.0 52.5 1.0 CA B:MET299 4.3 49.2 1.0 N B:MET299 4.3 48.0 1.0 CA B:ASN295 4.4 52.3 1.0 N B:ASN295 4.4 49.6 1.0 CB B:ASP324 4.4 44.1 1.0 O B:THR346 4.5 47.2 1.0 CA B:ASP294 4.5 42.9 1.0 CB B:ASP294 4.5 42.8 1.0 N B:GLY298 4.6 51.7 1.0 OD1 B:ASP324 4.6 45.9 1.0 CA B:GLY298 4.6 51.0 1.0 OD1 B:ASP294 4.6 44.4 1.0 N B:TYR349 4.8 69.2 1.0 N B:ASP294 4.8 42.7 1.0 CA B:TYR349 4.8 67.0 1.0 C B:ASN295 4.8 55.0 1.0 N B:TRP296 4.9 47.0 1.0

P.F.Wang, O.O.Babayemi, C.N.Li, L.F.Fu, S.S.Zhang, J.X.Qi, X.Lv, X.B.Li. Structure-Based Design of 5'-Substituted 1,2,3-Triazolylated Oseltamivir Derivatives As Potent Influenza Neuraminidase Inhibitors Rsc Adv 2021.
ISSN: ESSN 2046-2069
DOI: 10.1039/D1RA00472G