4HP2

Invariom refinement of a new dimeric monoclinic 2 solvate of thiostrepton at 0.64 angstrom resolution

4HP2 の概要

• エントリーDOI: 10.2210/pdb4hp2/pdb
• 関連するBIRD辞書のPRD_ID: PRD_000223
• 分子名称: Thiostrepton, DIMETHYLFORMAMIDE, diethyl ether, ... (4 entities in total)
• 機能のキーワード: antibiotic, thiopeptide, antibacterial, thiazole, thiazoline, oxazole, ribosome, translation inhibition
• 由来する生物種: Streptomyces azureus
• 細胞内の位置: Secreted : P0C8P8
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 4641.45

構造登録者

Proepper, K.,Holstein, J.J.,Huebschle, C.B.,Bond, C.S.,Dittrich, B. (登録日: 2012-10-23, 公開日: 2013-10-02, 最終更新日: 2025-03-26)

主引用文献

Propper, K.,Holstein, J.J.,Hubschle, C.B.,Bond, C.S.,Dittrich, B.
Invariom refinement of a new monoclinic solvate of thiostrepton at 0.64 angstrom resolution.
Acta Crystallogr.,Sect.D, 69:1530-1539, 2013

PubMed Abstract: A new monoclinic solvate containing two molecules of the thiopeptide antibiotic thiostrepton in the asymmetric unit has been crystallized in space group P2(1). Single-crystal diffraction data to a resolution of 0.64 Å were collected at the SLS synchrotron, allowing structure solution by direct methods and resolution of the disorder present. Valence electron density can be observed in the Fourier residual density from refinement with the independent-atom model, which is a prerequisite for successful application of more sophisticated aspherical-atom scattering factors such as the invariom model when aiming to improve the structural model. Invariom refinement improves quality indicators such as R1(F) for thiostrepton, as previously demonstrated for small molecules. The nonspherical electron-density model also allows the direct derivation of a dipole moment and an electrostatic potential for the whole molecule, which is discussed in the context of antibiotic activity and molecular recognition.

PubMed: 23897476
DOI: 10.1107/S0907444913010664

実験手法

X-RAY DIFFRACTION (0.64 Å)