. Author manuscript; available in PMC: 2008 Jun 20.

Published in final edited form as: J Am Chem Soc. 2007 Jan 17;129(2):361–370. doi: 10.1021/ja0656604

Table 2.

Interatomic distances for PTX conformations as compared to REDOR-determined separations for PTX on tubulin. graphic file with name nihms-49350-t0013.jpg

				Distance, Å
Separation	Cmpd	Polar model^a	Nonpolar model^b	PTX-NY model^c,^d	1JFF^e	T-Taxol model^d,^f	REDOR distance
R¹-R²^g	4	7.4	8.0	7.3	6.5	7.9	7.8^h
R¹-R³^g	5	5.5	7.2	6.4	7.2	6.6	6.3^h
R²-R³	4	4.5	12.5	13.3	11.6	12.2	>8^h
R²-CH	2	9.6	8.5	9.4	9.3	9.9	10.3ⁱ
R²-C	2	10.4	6.2	10.0	8.1	9.1	9.8ⁱ

Mastropaolo, D.; Camerman, A.; Luo, Y.; Brayer, G. D.; Camerman, N. Proc. Natl. Acad. Sci. U.S.A. 1995, 92, 6920−6924.

Williams, H. J.; Scott, A. I.; Dieden, R. A.; Swindell, C. S.; Chirlian, L. E.; Francl, M. M.; Heerding, J.; Krauss, N. E. Tetrahedron, 1993, 49, 6545−6560; Ref. 13.

Ref. ¹⁸.

The values of R₂-CH and R₂-C were inadvertently switched in Figure 1 of Ref. 16.

Ref. ⁵.

Ref. ⁷.

Distances from the 4-OAc methyl group were taken as an average of the three hydrogen positions.

This work, ± 0.5 Å

ⁱ

Ref. ¹⁵.