Calcium in PDB 3k36: Crystal Structure of B/Perth Neuraminidase

All present enzymatic activity of Crystal Structure of B/Perth Neuraminidase:
3.2.1.18;

The structure of Crystal Structure of B/Perth Neuraminidase, PDB code: 3k36 was solved by A.J.Oakley, J.L.Mckimm-Breschkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	98.53 / 2.20
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	87.640, 87.640, 197.190, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 23.9

The binding sites of Calcium atom in the Crystal Structure of B/Perth Neuraminidase (pdb code 3k36). 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 B/Perth Neuraminidase, PDB code: 3k36:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of B/Perth Neuraminidase


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 B/Perth Neuraminidase within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca470 b:40.5 occ:1.00 O A:GLY346 2.2 20.4 1.0 O A:HOH529 2.3 21.7 1.0 O A:ASP293 2.3 20.7 1.0 O A:GLY344 2.5 26.4 1.0 O A:THR297 2.8 16.5 1.0 OD2 A:ASP324 2.9 19.0 1.0 C A:GLY344 3.4 27.4 1.0 C A:GLY346 3.4 20.7 1.0 C A:ASP293 3.6 20.8 1.0 C A:THR297 3.7 17.3 1.0 CG A:ASP324 3.9 19.6 1.0 O A:SER345 4.0 23.3 1.0 C A:SER345 4.0 23.6 1.0 CA A:GLY347 4.0 18.8 1.0 CA A:GLY344 4.0 28.7 1.0 CA A:ASN294 4.2 21.9 1.0 N A:GLY347 4.2 19.3 1.0 C A:ASN294 4.2 21.7 1.0 N A:SER345 4.3 26.0 1.0 O A:HOH471 4.3 10.2 1.0 N A:GLY346 4.3 22.7 1.0 N A:ASN294 4.3 21.4 1.0 CA A:ALA298 4.4 16.9 1.0 N A:THR297 4.4 19.3 1.0 CA A:SER345 4.4 25.2 1.0 N A:ALA298 4.5 17.4 1.0 CA A:GLY346 4.5 21.6 1.0 N A:SER295 4.5 22.2 1.0 O A:ASN294 4.5 20.9 1.0 CB A:ASP324 4.5 19.5 1.0 CA A:ASP293 4.6 20.1 1.0 CA A:THR297 4.7 18.1 1.0 CB A:ASP293 4.7 20.6 1.0 OD1 A:ASP324 4.8 18.8 1.0 O A:PRO326 4.8 21.4 1.0 N A:ASP293 4.9 19.2 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of B/Perth Neuraminidase


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 B/Perth Neuraminidase within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca472 b:36.4 occ:1.00 O B:ASP293 2.2 20.3 1.0 O B:GLY346 2.4 20.2 1.0 O B:GLY344 2.5 28.1 1.0 OD2 B:ASP324 2.5 17.5 1.0 O B:THR297 2.6 19.0 1.0 C B:ASP293 3.4 20.6 1.0 C B:GLY346 3.5 21.0 1.0 C B:THR297 3.5 18.6 1.0 C B:GLY344 3.6 27.6 1.0 CG B:ASP324 3.6 18.9 1.0 O B:HOH23 3.7 18.2 1.0 CA B:GLY347 4.0 18.6 1.0 CA B:ALA298 4.2 17.5 1.0 N B:GLY347 4.2 19.8 1.0 N B:ALA298 4.2 18.7 1.0 CA B:ASN294 4.2 20.7 1.0 N B:ASN294 4.3 20.6 1.0 CB B:ASP324 4.3 19.1 1.0 CA B:GLY344 4.3 28.7 1.0 C B:SER345 4.4 24.3 1.0 N B:THR297 4.4 18.8 1.0 C B:ASN294 4.4 20.3 1.0 CA B:ASP293 4.4 21.0 1.0 O B:SER345 4.5 24.4 1.0 OD1 B:ASP324 4.5 16.4 1.0 N B:GLY346 4.6 22.6 1.0 N B:SER345 4.6 26.6 1.0 CA B:THR297 4.6 18.8 1.0 N B:SER295 4.6 20.2 1.0 N B:ASP293 4.6 20.4 1.0 CA B:GLY346 4.7 21.4 1.0 CA B:SER345 4.7 25.8 1.0 CB B:ASP293 4.7 21.1 1.0 OD1 B:ASP293 4.8 24.5 1.0 O B:ASN294 4.8 19.4 1.0 O B:PRO326 5.0 21.5 1.0

A.J.Oakley, S.Barrett, T.S.Peat, J.Newman, V.A.Streltsov, L.Waddington, T.Saito, M.Tashiro, J.L.Mckimm-Breschkin. Structural and Functional Basis of Resistance to Neuraminidase Inhibitors of Influenza B Viruses. J.Med.Chem. 2010.
ISSN: ISSN 0022-2623
PubMed: 20695427
DOI: 10.1021/JM100621S