1TNI

PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS

1TNI の概要

• エントリーDOI: 10.2210/pdb1tni/pdb
• 分子名称: TRYPSIN, CALCIUM ION, 4-PHENYLBUTYLAMINE, ... (4 entities in total)
• 機能のキーワード: serine proteinase, trypsin, inhibitor - phenylbutylamine, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Bos taurus (cattle)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 24202.26

構造登録者

Kurinov, I.,Harrison, R.W. (登録日: 1994-07-21, 公開日: 1994-11-30, 最終更新日: 2024-11-06)

主引用文献

Kurinov, I.V.,Harrison, R.W.
Prediction of new serine proteinase inhibitors.
Nat.Struct.Biol., 1:735-743, 1994

PubMed Abstract: We describe here the use of a rapid computational method to predict the relative binding strengths of a series of small-molecule ligands for the serine proteinase trypsin. Flexible molecular models of the ligands were docked to the proteinase using an all-atom potential set, without cutoff limits for the non-bonded and electrostatic energies. The binding-strength calculation is done directly in terms of a molecular mechanics potential. The binding of eighteen different compounds, including non-binding controls, has been successfully predicted. The measured Ki is correlated with the predicted energy. The correctness of the theoretical calculations is demonstrated with both kinetics measurements and X-ray structure determination of six enzyme-inhibitor complexes.

PubMed: 7634078
DOI: 10.1038/nsb1094-735

実験手法

X-RAY DIFFRACTION (1.9 Å)