Molecules comprising an IMPDH-like binding pocket and encoded data storage medium capable of graphically displaying them

A computer for producing a three-dimensional representation of a molecule or molecular complex wherein said molecule or molecular complex comprises a binding pocket defined by structure coordinates of IMPDH amino acids 67, 68, 69, 70, 73, 274, 275, 276, 303, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 364, 365, 366, 367, 368, 385, 386, 387, 388, 389, 391, 411, 412, 413, 414, 415, 416, 419, 440, 441, 442, 443, 500, 501, 502, 503, 504, 505, and 506 according to FIG. 1, or a three-dimensional representation of a homologue of said molecule or molecular complex, wherein said homologue comprises a binding pocket that has a root mean square deviation from the backbone atoms of said amino acids of not more than 1.5 .ANG. wherein said computer comprises:

• (a) a machine-readable data storage medium comprising a data storage material encoded with machine-readable data, wherein said data comprises the structure coordinates of IMPDH amino acids 67, 68, 69, 70, 73, 274, 275, 276, 303, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 364, 365, 366, 367, 368, 385, 386, 387, 388, 389, 391, 411, 412, 413, 414, 415, 416, 419, 440, 441, 442, 443, 500, 501, 502, 503, 504, 505, and 506 according to FIG. 1;
• (b) a working memory for storing instructions for processing said machine-readable data;
• (c) a central-processing unit coupled to said working memory and to said machine-readable data storage medium for processing said machine readable data into said three-dimensional representation;
• and
• (d) a display coupled to said central-processing unit for displaying said three-dimensional representation.

A computer for determining at least a portion of the structure coordinates corresponding to an X-ray diffraction pattern of a molecule or molecular complex, wherein said computer comprises:

• (a) a machine-readable data storage medium comprising a data storage material encoded with machine-readable data, wherein said data comprises the structure coordinates according to FIG.
• (b) a machine-readable data storage medium comprising a data storage material encoded with machine-readable data, wherein said data comprises an X-ray diffraction pattern of said molecule or molecular complex;
• (c) a working memory for storing instructions for processing said machine-readable data of (a) and (b);
• (d) a central-processing unit coupled to said working memory and to said machine-readable data storage medium of (a) and (b) for performing a Fourier transform of the machine readable data of (a) and for processing said machine readable data of (b) into structure coordinates;
• and
• (e) a display coupled to said central-processing unit for displaying said structure coordinates of said molecule or molecular complex.