Use of Prophet and MMS-X Computer Graphics in the Study of the Cardiac Steroid Receptor Site of Na,K-ATPase

Dwight S. Fullerton, Eitaroki Tatsuji, Tamboue Deffo, Douglas C. Rohrer, Khalil Ahmed, Arthur H.L. From

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


Many often conflicting models have been proposed to describe the biological roles of digitalis structure and conformation. This chapter discusses the use of prophet and MMS-X computer graphics in the study of the cardiac steroid receptor site of Na, K-ATPase. X-ray crystallography provides precise atomic coordinates for subsequent analysis of the NIH Prophet and MMS-X computer systems. The conformational flexibility of the molecules is examined with potential energy calculations for rotations of the bonds to the C-17 side group and to the first sugar. The structures are superimposed and distances among corresponding atoms are calculated in the chapter to provide a direct measure of the geometric differences. It has been reported that the relative position of the C-17 side-group carbonyl oxygen had a nearly perfect correlation with rat brain Na, K-ATPase inhibition. The chapter also presents few of the analogs examined, including the toad poison bufalin and the progestin chlormadinone acetate. MMS-X is used to generate van der Waals enclosure maps to represent apparent volumes required for the compounds at the “ouabain-binding site.”

Original languageEnglish (US)
Pages (from-to)257-264
Number of pages8
JournalCurrent Topics in Membranes and Transport
Issue numberC
StatePublished - Jan 1 1983

Bibliographical note

Funding Information:
Supported by the National Heart, Lung (HL21457).


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