使用 AutoDock Tools-1.5.6（ADT）进行受体大分子

使用 AutoDock Tools-1.5.6（ADT）进行受体大分子蛋白与配体小分子的优化、处理。ADT 是 AutoDock的图形工作界面，可以方便用其进行分子对接前处理工作。
有同源建模得到的WPTP，使用 AutoDock 的可视化处理工具ADT 对其进行分子对接预处理。WPTP分子中心有一个血红素，没有存在配体小分子。WPTP分子是由306个氨基酸残基组成。用ADT将蛋白分子上的水分子去除，再加上极性氢及点电荷，保存文件为pdbqt格式，蛋白分子预处理已经完成。
从PubChem上下载配体小分子ABTS。将小分子载入ADT，自动加入点电荷和极性氢；然后设置小分子的柔性，ADT可自动判定配体的根（root），然后设置配体中可扭转的键及可活动键的数量，即完成配体小分子的预处理。

結果 (英文) 1:

Use AutoDock Tools-1.5.6 (ADT) receptor macromolecules optimization of small molecule, protein and Ligand. ADT is AutoDock graphical interface, you can easily use for processing before the docking.Have the homology modeling WPTP, uses AutoDock ADT visualization tools for molecular docking pretreatment. WPTP Centre has a heme, no ligand molecules. WPTP molecule is made up of 306 amino acid residues. Removal of water molecules of the protein molecules with ADT plus polar hydrogen and point charge, save the file to a pdbqt format, pretreatment of protein molecules have been completed.Download ligand molecule from the PubChem ABTS. Small molecule contained in ADT, automatic charge and polarity hydrogen; and then set the flexibility of small molecules, ADT automatically determine ligand-root (root), and then set the ligand can change the key and number of Active keys to complete pretreatment of ligand molecules.

結果 (英文) 3:

The use of AutoDock Tools-1.5.6 (ADT) optimization, processing large molecule protein receptor and ligand molecules. ADT AutoDock is a graphical interface, you can easily use the docking work before.There is homology modeling to get the WPTP, using AutoDock visualization tool ADT pretreatment on the molecular docking. WPTP molecular center has a heme ligand, did not exist. The WPTP molecule is composed of 306 amino acid residues. ADT water molecules on the protein molecule removed, then the polarity and hydrogen plus point charge, save the file format for pdbqt, protein pretreatment has been completed.Download ligands from PubChem small molecule ABTS. Will small molecule loading ADT, automatically adding point charge and polar hydrogen; then set of small molecular flexibility, ADT can be automatically judged ligand root (root), and then set the key of torsion of the ligand and the number of keys, namely, the completion of small molecule ligands of pre processing.