Calcium in PDB 1l7h: Crystal Structure of R292K Mutant Influenza Virus Neuraminidase in Complex with Bcx-1812

All present enzymatic activity of Crystal Structure of R292K Mutant Influenza Virus Neuraminidase in Complex with Bcx-1812:
3.2.1.18;

The structure of Crystal Structure of R292K Mutant Influenza Virus Neuraminidase in Complex with Bcx-1812, PDB code: 1l7h was solved by B.J.Smith, J.L.Mckimm-Breshkin, M.Mcdonald, R.T.Fernley, J.N.Varghese, P.M.Colman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 1.85
Space group	I 4 3 2
Cell size a, b, c (Å), α, β, γ (°)	180.831, 180.831, 180.831, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 17.7

The binding sites of Calcium atom in the Crystal Structure of R292K Mutant Influenza Virus Neuraminidase in Complex with Bcx-1812 (pdb code 1l7h). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of R292K Mutant Influenza Virus Neuraminidase in Complex with Bcx-1812, PDB code: 1l7h:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Crystal Structure of R292K Mutant Influenza Virus Neuraminidase in Complex with Bcx-1812


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 R292K Mutant Influenza Virus Neuraminidase in Complex with Bcx-1812 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca997 b:44.4 occ:0.50 OH A:TYR341 2.6 24.8 1.0 O A:HOH1688 2.8 44.1 1.0 O A:VAL333 3.1 22.8 1.0 CE1 A:TYR341 3.3 23.7 1.0 CZ A:TYR341 3.4 24.1 1.0 CB A:PRO331 3.6 20.9 1.0 CG1 A:VAL333 4.1 26.1 1.0 C A:VAL333 4.2 23.0 1.0 CG A:PRO331 4.2 20.9 1.0 CD1 A:TYR341 4.6 23.1 1.0 N A:VAL333 4.6 23.6 1.0 CE2 A:TYR341 4.8 23.5 1.0 CA A:VAL333 4.8 23.6 1.0 CB A:VAL333 5.0 25.4 1.0

Calcium binding site 2 out of 3 in the Crystal Structure of R292K Mutant Influenza Virus Neuraminidase in Complex with Bcx-1812


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 R292K Mutant Influenza Virus Neuraminidase in Complex with Bcx-1812 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca998 b:22.0 occ:1.00 O A:ASP293 2.5 21.1 1.0 O A:GLY297 2.5 23.4 1.0 OD2 A:ASP324 2.7 19.3 1.0 O A:ASN347 2.7 23.3 1.0 O A:HOH1301 2.7 24.6 1.0 O A:HOH1283 2.8 23.6 1.0 CG A:ASP324 3.6 19.9 1.0 C A:ASP293 3.6 20.8 1.0 C A:GLY297 3.7 21.7 1.0 C A:ASN347 3.9 23.8 1.0 O A:HOH1520 4.0 36.0 1.0 CA A:GLY348 4.0 20.5 1.0 O A:HOH1209 4.0 16.4 1.0 CA A:ASN294 4.0 22.1 1.0 O A:ASN294 4.2 23.6 1.0 CB A:ASP324 4.2 19.0 1.0 C A:ASN294 4.2 23.9 1.0 N A:ASN294 4.3 21.0 1.0 OD1 A:ASP324 4.3 20.1 1.0 N A:GLY297 4.4 23.1 1.0 N A:GLY348 4.5 21.7 1.0 CA A:GLY297 4.5 21.8 1.0 N A:SER298 4.5 19.2 1.0 CA A:SER298 4.6 20.4 1.0 CA A:ASP293 4.7 20.9 1.0 N A:ASP293 4.7 20.5 1.0 OG A:SER298 4.9 21.2 1.0 N A:ASN347 4.9 24.6 1.0 C A:GLN296 5.0 24.9 1.0

Calcium binding site 3 out of 3 in the Crystal Structure of R292K Mutant Influenza Virus Neuraminidase in Complex with Bcx-1812


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of R292K Mutant Influenza Virus Neuraminidase in Complex with Bcx-1812 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca999 b:38.1 occ:0.25 O A:HOH1472 2.7 27.0 1.0 O A:HOH1276 3.7 21.1 1.0 OD2 A:ASP113 4.7 17.6 1.0 OD1 A:ASP113 4.8 18.2 1.0

B.J.Smith, J.L.Mckimm-Breshkin, M.Mcdonald, R.T.Fernley, J.N.Varghese, P.M.Colman. Structural Studies of the Resistance of Influenza Virus Neuramindase to Inhibitors. J.Med.Chem. V. 45 2207 2002.
ISSN: ISSN 0022-2623
PubMed: 12014958
DOI: 10.1021/JM010528U