Method of designing molecular structure of enzyme inhibitor
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United States of America Patent
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app pub date -
May 29, 2003
filing date -
Nov 30, 2000
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Abandoned
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Abstract
A method of designing a molecular structure of an inhibitor of a target enzyme by analyzing, in the tertiary structure of a first enzyme, a geometric configuration formed by amino acids to which an inhibitor on the first enzyme is to bind. The method comprises (1) a step of determining the amino acid group of the first enzyme to which the inhibitor is to bind, (2) a step of determining the geometric configuration of the amino acid group of the step (1), (3) a step of searching for an amino acid group having a geometric configuration similar to that of the step (2), in the target enzyme, and (4) a step of searching weather or not (i) the amino acids constituting the amino acid group are present at the surface of the target enzyme, and (ii) the amino acids have been conserved in different species by comparison with an enzyme derived from an organism of different types from the organism from which the target enzyme is derived. When the requirements are satisfied, it is assumed that the geometric configuration formed by amino acids to which the inhibitor of the first enzyme is to bind, is also present in the target enzyme, then the molecular structure of an inhibitor of the target enzyme is designed.
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