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    Method of modeling complex formation between a query ligan and a target molecule
    2.
    发明授权
    Method of modeling complex formation between a query ligan and a target molecule 有权
    建立查询结构与目标分子之间的复合物形成的方法

    公开(公告)号：US07826979B2

    公开(公告)日：2010-11-02

    申请号：US10781015

    申请日：2004-02-17

    申请人： Guy Bemis ,  Paul Caron ,  Brian Hare ,  W. Patrick Walters

    发明人： Guy Bemis ,  Paul Caron ,  Brian Hare ,  W. Patrick Walters

    IPC分类号： G01N33/48 ,  C12Q1/68

    CPC分类号： G06F19/706 ,  G06F19/16

    摘要： Computer-based methods for modeling complex formation between a query ligand and a target macromolecule are described herein. The methods can include, for example, providing a structural model of a query ligand and a structural model of a target macromolecule; identifying a substructure of the query ligand; identifying comparison ligands in a set of 3-D structural models that each share an identical substructure with the query ligand, wherein each 3-D structural model comprises a comparison ligand and a comparison macromolecule, and wherein the comparison macromolecule has structural features homologous to the target macromolecule; mapping spatial relationships between the substructure atoms of the query ligand and the comparison ligand such that corresponding atoms are identified; assigning atomic coordinates to the corresponding atoms of the query ligand; and generating one or more output models, each model comprising a 3-D structural model of the query ligand substructure and the target macromolecule. Related articles and apparatuses are also described.

    摘要翻译： 本文描述了用于建模查询配体和目标大分子之间的复合物形成的基于计算机的方法。 该方法可以包括例如提供查询配体的结构模型和目标大分子的结构模型; 鉴定查询配体的子结构; 鉴定一组3-D结构模型中的比较配体，其每个结构模型与查询配体共享相同的子结构，其中每个3-D结构模型包含比较配体和比较大分子，并且其中所述比较大分子具有与 目标大分子; 绘制查询配体的子结构原子与比较配体之间的空间关系，以便确定相应的原子; 将原子坐标指定给查询配体的相应原子; 并产生一个或多个输出模型，每个模型包括查询配体子结构和目标大分子的3-D结构模型。 还描述了相关的物品和装置。

    Crystal structure of human Pim-1 kinase protein complexes and binding pockets thereof, and uses thereof in drug design
    3.
    发明授权
    Crystal structure of human Pim-1 kinase protein complexes and binding pockets thereof, and uses thereof in drug design 失效
    人类Pim-1激酶蛋白复合物及其结合口袋的晶体结构及其在药物设计中的应用

    公开(公告)号：US07666646B2

    公开(公告)日：2010-02-23

    申请号：US11242666

    申请日：2005-10-04

    申请人： Marc Jacobs ,  Brian Hare ,  Lovorka Swenson

    发明人： Marc Jacobs ,  Brian Hare ,  Lovorka Swenson

    IPC分类号： C12N9/12

    CPC分类号： G01N33/5748 ,  C07K2299/00 ,  C12N9/1205 ,  G01N33/573 ,  G01N33/6803 ,  G01N33/6842 ,  G01N2333/91205 ,  G01N2333/9121

    摘要： The present invention relates to the X-ray analysis of crystalline molecules or molecular complexes of human Pim-1. The present invention also relates to Pim-1-like binding pockets. The present invention provides a computer comprising a data storage medium encoded with the structure coordinates of such binding pockets. This invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. In addition, this invention relates to methods of using the structure coordinates to screen for and design compounds, including inhibitory compounds, that bind to Pim-1 protein, Pim-1 protein complexes, or homologues thereof. The invention also relates to crystallizable compositions and crystals comprising Pim-1 protein, Pim-1 protein complexes with adenosine, staurosporine or 2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one and methods to produce these crystals.

    摘要翻译： 本发明涉及人Pim-1的结晶分子或分子复合物的X射线分析。 本发明还涉及Pim-1样结合口袋。 本发明提供了一种计算机，其包括用这种结合口袋的结构坐标编码的数据存储介质。 本发明还涉及使用结构坐标来解决同源蛋白质或蛋白质复合物的结构的方法。 此外，本发明涉及使用结构坐标筛选和设计结合Pim-1蛋白，Pim-1蛋白复合物或其同系物的化合物（包括抑制性化合物）的方法。 本发明还涉及包含Pim-1蛋白，Pim-1蛋白复合物与腺苷，星形孢菌素或2-（4-吗啉基）-8-苯基-4H-1-苯并吡喃-4-酮的可结晶组合物和晶体以及产生 这些晶体。

    Crystal structure of human PIM-1 kinase protein complexes and binding pockets thereof, and uses thereof in drug design
    4.
    发明申请
    Crystal structure of human PIM-1 kinase protein complexes and binding pockets thereof, and uses thereof in drug design 失效
    人类PIM-1激酶蛋白复合物及其结合口袋的晶体结构及其在药物设计中的应用

    公开(公告)号：US20070031956A1

    公开(公告)日：2007-02-08

    申请号：US11242666

    申请日：2005-10-04

    申请人： Marc Jacobs ,  Brian Hare ,  Lovorka Swenson

    发明人： Marc Jacobs ,  Brian Hare ,  Lovorka Swenson

    IPC分类号： G06F19/00 ,  C12N9/12

    CPC分类号： G01N33/5748 ,  C07K2299/00 ,  C12N9/1205 ,  G01N33/573 ,  G01N33/6803 ,  G01N33/6842 ,  G01N2333/91205 ,  G01N2333/9121

    摘要： The present invention relates to the X-ray analysis of crystalline molecules or molecular complexes of human Pim-1. The present invention also relates to Pim-1-like binding pockets. The present invention provides a computer comprising a data storage medium encoded with the structure coordinates of such binding pockets. This invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. In addition, this invention relates to methods of using the structure coordinates to screen for and design compounds, including inhibitory compounds, that bind to Pim-1 protein, Pim-1 protein complexes, or homologues thereof. The invention also relates to crystallizable compositions and crystals comprising Pim-1 protein, Pim-1 protein complexes with adenosine, staurosporine or 2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one and methods to produce these crystals.

    摘要翻译： 本发明涉及人Pim-1的结晶分子或分子复合物的X射线分析。 本发明还涉及Pim-1样结合口袋。 本发明提供了一种计算机，其包括用这种结合口袋的结构坐标编码的数据存储介质。 本发明还涉及使用结构坐标来解决同源蛋白质或蛋白质复合物的结构的方法。 此外，本发明涉及使用结构坐标筛选和设计结合Pim-1蛋白，Pim-1蛋白复合物或其同系物的化合物（包括抑制性化合物）的方法。 本发明还涉及包含Pim-1蛋白，Pim-1蛋白复合物与腺苷，星形孢菌素或2-（4-吗啉基）-8-苯基-4H-1-苯并吡喃-4-酮的可结晶组合物和晶体以及产生 这些晶体。