Influenza virus neuraminidase crystal structure and their use thereof
OwnerSteven John Gamblin, Alan James Hay +7inventors
InventorsSteven John Gamblin, Alan James Hay, John James Skehel, Lesley Findlay Haire, David John Stevens, Rupert Russell, Patrick James Collins, Yi Pu Lin, George Michael Blackburn
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Abstract
The invention relates to crystals of the influenza virus neuraminidase protein, their structures and their use.
Claims27
A computer-based method for the analysis of the interaction of a molecular structure with a N1 group neuraminidase structure, which comprises:
- providing a N1 group neuraminidase structure or selected coordinates thereof from any one of Tables 1 to 3, optionally varied within a root mean square deviation from the Cα atoms of not more than 0.75 Å;
- providing a molecular structure to be fitted to said N1 group neuraminidase structure or selected coordinates thereof;
- and
- fitting the molecular structure to said N1 group neuraminidase structure.
A compound having the modified structure identified using the method of claim 6.
A method for determining the structure of a compound bound to a N1 group neuraminidase protein, said method comprising:
- providing a crystal of said N1 group neuraminidase protein;
- soaking the crystal with the compound to form a complex;
- and
- determining the structure of the complex by employing the data from any one of Tables 1 to 3, optionally varied within a root mean square deviation from the Cα atoms of not more than 0.75 Å, or selected coordinates thereof.
A method for determining the structure of a compound bound to a N1 group neuraminidase protein, said method comprising:
- mixing a N1 group neuraminidase protein with the compound;
- crystallizing a protein-compound complex;
- and
- determining the structure of the complex by employing the data from any one of Tables 1 to 3, optionally varied within a root mean square deviation from the Cα atoms of not more than 0.75 Å, or selected coordinates thereof.
A method of providing data for generating structures and/or performing optimisation of compounds which interact with a N1 group neuraminidase protein, the method comprising:
- (i) establishing communication with a remote device containing
- (a) computer-readable data comprising a N1 group neuraminidase structure or selected coordinates thereof from any one of Tables 1 to 3, optionally varied within a root mean square deviation from the Cα atoms of not more than 0.75 Å;
- and
- (ii) receiving said computer-readable data from said remote device.
A crystal of a N1 group neuraminidase protein.
A co-crystal of a N1 group neuraminidase protein and a ligand.
A co-crystal of N8 with peramivir having a tetragonal space group I4 having unit cell dimensions a=b=89.78, c=93.23 having a unit cell variability of 5% in all dimensions.
Dependencies are inferred from the claim text.