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OwnerAndreas Kohl, Said Eshaghi +4inventors
InventorsAndreas Kohl, Said Eshaghi, Daniel Martinez Molina, Par Nordlund, Anders Wetterholm, Jesper Z. Haeggstrom
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A method for selecting or designing a compound expected to modulate the activity of Leukotriene C4 synthase (LTC4S), the method comprising the step of using molecular modelling means to select or design a compound that is predicted to interact with the catalytic site or a substrate binding region of LTC4S, wherein a three-dimensional structure of at least a part of the catalytic site or a substrate binding region of LTC4S is compared with a three-dimensional structure of a compound, and a compound that is predicted to interact with the said catalytic site or substrate binding region is selected. The selected compound may be predicted to bind to at least a part of a region of the structure termed the “GSH substrate binding cavity” (formed by residues including residues Arg51, Arg30, Arg104, Gln53, Asn55, Glu58, Tyr59, Tyr93, Tyr97, Ile27, Pro37, Leu108 of full length human LTC4S, or equivalent residues); the “lipophilic substrate binding crevice” (formed by residues including Ala20, Leu24, Ile27, Tyr59, Trp116, Ala112, Leu115, Leu108, Tyr109, Leu62, Val119, Thr66, Vall6 and Leu17, or equivalent residues); or the “catalytic site” (formed by residues including Arg104 or Arg31, or equivalent residues).
1-44. (canceled)
A method for selecting or designing a compound expected to modulate the activity of Leukotriene C4 synthase (LTC4S), the method comprising the step of using molecular modelling means to select or design a compound that is predicted to interact with the catalytic site or a substrate binding region of LTC4S, wherein a three-dimensional structure of at least a part of the catalytic site or a substrate binding region of LTC4S is compared with a three-dimensional structure of a compound, and a compound that is predicted to interact with the said catalytic site or substrate binding region is selected.
A method of predicting a three dimensional structure of a target LTC4S protein or other MAPEG family member protein or homo- or heteromultimer thereof (the target protein), the method comprises the steps of:
A computer-based method of rational drug design comprising:
A method of obtaining a representation of the three dimensional structure of LTC4S, which method comprises providing the data of Table I or II optionally varied by a root mean square deviation of backbone atoms of the protein of less than 2.0 Å, 1.5 Å, 1.0 Å or 0.5 Å, or selected coordinates thereof, and constructing a three-dimensional structure representing said coordinates;
A method for selecting or designing a compound expected to modulate the activity of Leukotriene C4 synthase (LTC4S), the method comprising the step of using molecular modelling means to select or design a compound that is predicted to interact with a subunit interaction region of LTC4S, wherein a three-dimensional structure of at least a part of a subunit interaction region of LTC4S is compared with a three-dimensional structure of a compound, and a compound that is predicted to interact with the said substrate interaction region is selected.
Dependencies are inferred from the claim text.