| Thonellapeptolide Id
12-waters hydrates 
Vol.C55 Part 5, 15 May 1999 |
 This structer was produced by RasMol, and stucked by GifBuilder 0.5 (Yves Piguet, 1997) |
Theonellapeptolide is the tridecapeptide lactone isolated from Okinawa Marine Sponge Theonella swinhoei, and shows the potent cytotoxicity (Kobayashi, Lee, Shibuya, Momose & Kitagawa,1991). The theonellapeptolide family has the high hydrophobicity, and is extracted by ethyl acetate with the related peptides and macrolides (Kobayashi, Kanzaki, Katayama, Ohashi, Okada, Ikegami & Kitagawa, 1994; Kobayashi, Kawazoe, Okamoto, Sasaki, & Kitagawa, 1994). Their chemical structures are unique and most of amide bonds are methylated, and unusual amino acids are contained. The N-terminal is capped by the methoxyacetate, and the C-terminal binds through the ester linkage with the hydroxy group of threonine-13 residue.
Title compound was crystallized from aqueous methanol solution, and solvated with 12 waters interacted with the backbone. All solvent molecules were located on one side of the hydrophobic peptide, and the amphipathic property was revealed. The uniquely folded cyclic bacbone was composed of short and long turn units including beta-alanin, and the entire structure showed a left-handed helical shape.
Paper: Acta Crystallogr. Sect.C, 55, 796-798 (1999).
X-Ray Data Summary
| formula | C70 H121 N13 O16,12(H2O) | ||
| weight | 1617.0 | ||
| symmetry | orthorhombic | ||
| space group | P212121 | ||
| Cell | Crystal | ||
| a | 21.205(4) Ang. | description | Block |
| b | 37.941(8) Ang. | colour | Colorless |
| c | 12.227(2) Ang. | size (mm) | 0.8x0.3x0.2 |
| alpha | 90.00 deg. | Dx (g/ml) | 1.095 |
| beta | 90.00 deg. | F(000) | 3536 |
| gamma | 90.00 deg. | mu(CuKa) | 0.697 |
| volume | 9837(3) Ang^3 | ||
| Z | 4 | ||
| Diffrn measurement | Refinement | ||
| device type | Rigaku AFC5R/RU-200 | Flack | 0.0(5) |
| decay | -3.64 % | parameters | 1001 |
| index limit | 0-h-24, 0-k-43, 0-L-13 | restraints | 0 |
| theta (deg.) | 2.33-62.89 | R_factor_all | 0.1363 |
| total reflections | 8571 | R_factor_gt | 0.1134 |
| reflections(obs) | 7490 .gt. 2sigma(I) | wR_factor_ref | 0.2871 |
| Structure | wR_factor_gt | 0.2680 | |
| solution | SnB | shift/su_max | 0.074 |
| refinement | SHELXL-97 | shift/su_mean | 0.015 |
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Date: Jan.1998
Date: Jan.1998