| C-Thr
(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
| formula | 2(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 measurement | Refinementspace | ||
| 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 reflections | 4518 | 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_max | 0.007 |
| refinement | SHELXL-97 | Goodness of fit | 0.916 |
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