1-Aminocyclohexane-1-carbocylic acid incorporated endomorphin 2 analogue Tyr-Chx-Phe-Phe-NH2

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Reference:
Doi, M., Asano, A., Komura, E. and Ueda, Y. (2002). The structure of an endomorphin analogue incorporating 1-aminocyclohexane-1-carbocylic acid for proline is similar to the beta-turn of Leu-enkephalin.
Biochem. Biophys. Res. Commun. 297, 138-142.

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Surface was calculated by MSMS and the figure was drawn by Raster3D .

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The other figures...

Interaction modes with 1.chlorine ion and 2.acetonitril.
3.Molecular fitting with Leu-enkephalins (CSD:LENKPH11).
4.1H-NMR chart of [Chx]EM2 (104KB).

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X-Ray Data Summary

formula	C34H41N5O5, HCL, 2(CH3CN), 2(H2O)
weight	754.32	lambda (A)	0.71073
symmetry	orthorhombic	temp (K)	100
space group	P212121
Cell		Crystal
a (Ang)	10.2876(10)	description	block
b (Ang)	16.3534(15)	colour	colorless
c (Ang)	25.815(2)	size (mm3)	0.30x0.30x0.10
alpha (deg)	90.0	Dx (g/ml)	1.154
beta (deg)	90.0	F(000)	1608
gamma (deg)	90.0	mu (mm-1)	0.139
V (Ang^3)	4343.1(7)
Z	4
Refinement		Diffrn measurement
Flack	0.06(11)	device type	Bruker SMART APEX CCD
parameters	496	decay	0.0
restraints	1	reflections(meas)	34041
R_factor_all	0.0980	R(int)	0.0358
R_factor_gt	0.0923	reflections(merged)	10158
wR_factor_ref	0.2591	reflections > 2sigma(I)	9359
wR_factor_gt	0.2548	Structure
shift/su_max	0.008	solution	SHELXD
shift/su_mean	0.004	refinement	SHELXL-97

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Date: Aug. 2002