(2-carboxyethyl)-cytosine-1-yl-threonine monohydrate

Date: Dec.1999

This structer was produced by Tep2Rotater,
and stucked by GifBuilder 0.5 (Yves Piguet, 1997)

ORTEP-III (Burnett, 1996) drawing

A hybrid molecule, (2-carboxyethyl)-cytosine-1-yl-L-threonine (C-Thr), was designed in a series of studies to investigate interactions between nucleic acids and peptides. In the molecular recognition of protein for DNA or RNA, the cooperation between amino acids and nucleic bases is important in the local contact region. This dipeptide is an useful probe to investigate the function of hydroxyl group of amino acid, and the structural analysis supports the interpretation of functional group of amino acids in comparison with the related peptides, e.g. (2-carboxyethyl)-cytosine-1-yl-L-tryptophan ( C-Trp) and L-tyrosine (C-Tyr).
Paper: Crystal Structure of Hybrid Dipeptide, (2-Carboxyethyl)-cytosine-1-yl-L-threonine Monohydrate
Mitsunobu DOI, Akiko ASANO and Toshimasa ISHIDA
Analytical Sciences, 15, 1289-1290 (1999).

X-Ray Data Summary
formula2(C11H16N4O5, H2O)
weight 302.29
symmetry triclinic
space group P1
Cell Crystal
a 9.165(5) Ang. description block
b 9.942(4) Ang. colour Colorless
c 7.993(6) Ang. size (mm) 0.5x0.21x0.18
alpha 110.73(4) deg. Dx (g/ml) 1.512
beta 102.44(5) deg. F(000) 320
gamma 88.96(4) deg. mu(CuKa) 1.060
volume 663.8(7) Ang^3
Z 2
Diffrn measurementRefinementspace
device type Rigaku AFC5R/RU-200 Flack -0.1(2)
decay 5.3 % parameters 382
index limit -10~h~10, -11~k~11, -9~L~9 restraints 3
theta (deg.) 4.77-65.34 R_factor_gt 0.0670
total reflections4518 wR_factor_gt 0.1845
reflections(obs) 4490 .gt. 2sigma(I) dela rho_max 0.436 e A^3
Structure delta rho_min -0.409 e A^3
solution SHELXL-97 shift/su_max0.007
refinementSHELXL-97 Goodness of fit 0.916

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