Methods for identifying agents that interact with an active site

A solution comprising B. subtilis ACP having a three dimensional structure defined by the structural coordinates of FIG. 5, ± a root mean square deviation from the backbone atoms of said amino acids of not more than 1.5 Å.

An active site of an acyl carrier protein synthase comprising the relative structural coordinates according to FIG. 3 of residues ARG14, MET18, ARG21, GLN22, ARG24, PHE25, ARG28, PHE54, GLU58, ILE68, GLY69, ALA70, SER73 and PHE74 from a first monomer of ACPS, and residue ARG45 from a second monomer of ACPS, in each case ± a root mean square deviation from the backbone atoms of said amino acids of not more than 1.5 Å.

An active site of an acyl carrier protein comprising the relative structural coordinates according to FIG. 3 or 5 of residues ARG14, LYS29, ASP35, SER36, LEU37, ASP38, VAL40, GLU41, VAL43, MET44, GLU47, ASP48, ILE54, SER55, ASP56, GLU57 and GLU60, ± a root mean square deviation from the backbone atoms of said amino acids of not more than 1.5 Å.

An active site of B. subtilis ACP defined by the structural coordinates of FIG. 5, ± a root mean square deviation from the backbone atoms of said amino acids of not more than 1.5 Å.

A method for identifying an agent that interacts with an active site of ACPS-ACP complex, comprising the steps of:

• (a) determining an active site of the ACPS-ACP complex from a three dimensional model of the ACPS-ACP complex;
• and
• (b) performing computer fitting analysis to identify an agent which interacts with said active site.

A method for identifying an agent that interacts with an active site of B. subtilis ACP, comprising the steps of:

• (a) determining an active site of B. subtilis ACP from a three dimensional model of B. subtilis ACP;
• and
• (b) performing computer fitting analysis to identify an agent which interacts with said active site.

A method for identifying a potential activator or inhibitor of a molecule or molecular complex comprising an ACP binding site, comprising the steps of:

• (a) generating a three dimensional model of said molecule or molecular complex comprising an ACP binding site using the relative structural coordinates according to FIG. 3 of residues ARG14, MET18, ARG21, GLN22, ARG24, PHE25, ARG28, PHE54, GLU58, ILE68, GLY69, ALA70, SER73 and PHE74 from a first monomer of ACPS, and residue ARG45 from a second monomer of ACPS, in each case ± a root mean square deviation from the backbone atoms of said amino acids of not more than 1.5 Å;
• and
• (b) selecting or designing a candidate activator or inhibitor by performing computer fitting analysis of the candidate activator or inhibitor with the three dimensional model generated in step (a).

A method for identifying a potential activator or inhibitor of a molecule or molecular complex comprising an ACPS binding site, comprising the steps of:

• (a) generating a three dimensional model of said molecule or molecular complex comprising an ACPS binding site using the relative structural coordinates according to FIG. 3 or 5 of residues ARG14, LYS29, ASP35, SER36, LEU37, ASP38, VAL40, GLU41, VAL43, MET44, GLU47, ASP48, ILE54, SER55, ASP56, GLU57 and GLU60, ± a root mean square deviation from the backbone atoms of said amino acids of not more than 1.5 Å;
• and
• (b) selecting or designing a candidate activator or inhibitor by performing computer fitting analysis of the candidate activator or inhibitor with the three dimensional model generated in step (a).