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Conformational flexibility of the D-ring in steroid molecules: a statistical analysis from crystal data

Radhakrishnan, R and Viswamitra, MA (1991) Conformational flexibility of the D-ring in steroid molecules: a statistical analysis from crystal data. In: National Symposium on Biophysics, 20-22 Feb. 1990, Calcutta, India, pp. 443-447.

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Abstract

The basic steroid skeleton consists of three fused cyclohexane rings and a cyclopentane like D-ring. The D-ring mostly carries a functional group and is known to induce or stabilise an essential conformational state in the receptor. Detailed understanding of its conformation is of interest in these connections. The authors have now carried out a systematic conformational analysis on the D-ring pucker using the crystal structure data of about 300 steroids. The analysis shows that there are preferred puckered states involving the C(13) and C(14) atoms. In 91% of the structures, the D-ring conformation is found highly restricted to a narrow range of pseudorotation cycle where the phase angle P is between 18° (C(13) β envelope) and -18° (C(14) α envelope). Exceptions are however found when the ring is heavily substituted. The hybridisation state at C(17) atom is found to have systematic effect on conformation of the D-ring.

Item Type: Conference Paper
Additional Information: Copyright of this article belongs to Indian National Science Academy.
Keywords: molecular biophysics;organic compounds;organic molecule configurations
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 17 Jan 2008
Last Modified: 12 Jan 2012 09:03
URI: http://eprints.iisc.ernet.in/id/eprint/11175

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