Calcium in PDB 3k37: Crystal Structure of B/Perth Neuraminidase in Complex with Peramivir

All present enzymatic activity of Crystal Structure of B/Perth Neuraminidase in Complex with Peramivir:
3.2.1.18;

The structure of Crystal Structure of B/Perth Neuraminidase in Complex with Peramivir, PDB code: 3k37 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)	40.76 / 2.00
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	88.645, 88.645, 207.523, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 23.7

The binding sites of Calcium atom in the Crystal Structure of B/Perth Neuraminidase in Complex with Peramivir (pdb code 3k37). 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 in Complex with Peramivir, PDB code: 3k37:
Jump to Calcium binding site number: 1; 2;

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


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 in Complex with Peramivir within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca467 b:27.3 occ:1.00 O A:ASP293 2.2 7.0 1.0 OD2 A:ASP324 2.5 8.5 1.0 O A:GLY346 2.5 6.3 1.0 O A:THR297 2.5 7.8 1.0 O A:GLY344 2.7 16.6 1.0 C A:THR297 3.5 7.9 1.0 C A:ASP293 3.5 7.9 1.0 CG A:ASP324 3.5 9.7 1.0 C A:GLY346 3.6 7.8 1.0 C A:GLY344 3.6 16.2 1.0 O A:HOH552 3.9 5.8 1.0 N A:ALA298 4.1 7.8 1.0 CA A:ALA298 4.1 7.9 1.0 CA A:GLY347 4.1 6.7 1.0 CA A:GLY344 4.2 17.4 1.0 CB A:ASP324 4.2 8.5 1.0 N A:GLY347 4.3 6.9 1.0 N A:ASN294 4.4 8.3 1.0 CA A:ASN294 4.4 7.9 1.0 N A:THR297 4.4 7.3 1.0 CA A:ASP293 4.4 7.0 1.0 OD1 A:ASP324 4.5 9.3 1.0 CA A:THR297 4.5 7.3 1.0 C A:ASN294 4.5 8.7 1.0 N A:ASP293 4.6 6.8 1.0 CB A:ASP293 4.6 7.2 1.0 C A:SER345 4.6 12.6 1.0 N A:GLY346 4.6 11.2 1.0 N A:SER345 4.7 15.4 1.0 N A:SER295 4.7 8.6 1.0 CA A:GLY346 4.8 9.1 1.0 O A:SER345 4.8 12.0 1.0 O A:PRO326 4.9 9.1 1.0 CA A:SER345 5.0 14.1 1.0 CB A:ALA298 5.0 7.8 1.0 O A:ASN294 5.0 7.8 1.0

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


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 in Complex with Peramivir within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca467 b:27.4 occ:1.00 O B:GLY346 2.3 7.2 1.0 O B:ASP293 2.3 6.8 1.0 OD2 B:ASP324 2.4 10.9 1.0 O B:HOH12 2.6 12.8 1.0 O B:THR297 2.7 8.7 1.0 O B:GLY344 2.7 17.0 1.0 C B:GLY346 3.5 8.8 1.0 CG B:ASP324 3.5 10.5 1.0 C B:ASP293 3.6 7.5 1.0 C B:THR297 3.6 8.2 1.0 C B:GLY344 3.7 17.1 1.0 O B:HOH505 3.8 8.8 1.0 CA B:GLY347 4.0 6.8 1.0 N B:GLY347 4.2 7.5 1.0 CA B:GLY344 4.2 18.0 1.0 CA B:ALA298 4.2 7.5 1.0 CB B:ASP324 4.2 7.8 1.0 N B:ALA298 4.3 7.8 1.0 CA B:ASN294 4.3 7.7 1.0 N B:ASN294 4.4 7.9 1.0 N B:GLY346 4.4 11.6 1.0 OD1 B:ASP324 4.4 9.2 1.0 C B:ASN294 4.5 8.5 1.0 N B:THR297 4.5 7.5 1.0 CA B:GLY346 4.6 9.9 1.0 C B:SER345 4.6 13.5 1.0 CA B:ASP293 4.6 6.6 1.0 N B:SER345 4.7 15.8 1.0 CA B:THR297 4.7 7.8 1.0 N B:SER295 4.7 8.8 1.0 CB B:ASP293 4.7 6.7 1.0 N B:ASP293 4.8 5.9 1.0 O B:SER345 4.9 13.2 1.0 O B:PRO326 4.9 8.0 1.0 O B:ASN294 4.9 7.9 1.0 CA B:SER345 5.0 15.0 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