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OwnerGraham Cheetham, Kieron Brown +2inventors
InventorsGraham Cheetham, Kieron Brown, Sarah Vial, Neesha Dedi
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The invention relates to molecules or molecular complexes which comprise binding pockets of TAK1 or its structural homologues. The invention relates to crystallizable compositions and crystals comprising TAK1. The present invention also relates to a data storage medium encoded with the structural coordinates of molecules and molecular complexes which comprise the TAK1 or TAK1-like ATP-binding pockets. The present invention also relates to a computer comprising such data storage material. The computer may generate a three-dimensional structure or graphical three-dimensional representation of such molecules or molecular complexes. This invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. In addition, this invention relates to methods of using the structure coordinates to screen for and design compounds, including inhibitory compounds, that bind to TAK1 or homologues thereof.
An isolated, purified protein comprising a TAK1 fused to a TAB1.
A crystal comprising a TAK1 protein.
A crystal comprising a TAK1 kinase domain.
A crystal comprising a TAK1 kinase domain fused to a TAB1 segment.
A crystal comprising a TAK1 protein complex.
A crystal comprising a TAK1 kinase domain complex.
A crystal comprising a TAK1 kinase domain fused to a TAB1 segment complex.
A crystallizable composition comprising a:
A computer comprising:
A method of utilizing molecular replacement to obtain structural information about a molecule or a molecular complex of unknown structure, wherein the molecule is sufficiently homologous to TAK1, comprising the steps of:
A method of identifying a TAK1 binding compound, comprising the step of using a three-dimensional structural representation of TAK1 or a fragment thereof comprising a ATP-binding site, to computationally screen a candidate compound for an ability to bind the TAK1 ATP-binding site.
A method of identifying a TAK1 binding compound, comprising the step of using a three-dimensional structural representation of TAK1 or a fragment thereof comprising an TAB 1-binding site, to computationally screen a candidate compound for an ability to bind the TAB1-binding site.
A method for structure based drug design comprising the applying the coordinates of FIG. 1 or FIG. 2 to identify TAK1 inhibitors.
A method for performing iterative drug design comprising crystallizing a TAK1 protein.
Dependencies are inferred from the claim text.