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    Method and system for protein modeling
    8.
    发明授权
    Method and system for protein modeling 失效

    公开(公告)号：US5557535A

    公开(公告)日：1996-09-17

    申请号：US234812

    申请日：1994-04-28

    申请人： Subhashini Srinivasan ,  Padmanaban Sudarsanam

    发明人： Subhashini Srinivasan ,  Padmanaban Sudarsanam

    IPC分类号： C07K1/00 ,  G06F17/50 ,  G01N37/00

    CPC分类号： G06F19/16 ,  C07K1/00 ,  Y10S706/92 ,  Y10T436/10

    摘要： A method in a computer system for modeling a three-dimensional structure of a model protein is provided. In a preferred embodiment, the modeling is based upon a three-dimensional structure of a template protein and an amino acid sequence alignment of the model protein and the template protein. The proteins comprise a plurality of amino acids having backbone atoms and side chain atoms. For each amino acid in the model protein, when the template protein has an amino acid aligned with the amino acid of the model protein, the position of each backbone atom of the amino acid of the model protein is established based on the position of a topologically equivalent backbone atom in the aligned amino acid of the template protein. The inter-atomic distance constraints for each pair of atoms with an established position is generated. Finally, the position of each atom in the model protein is set so that the inter-atomic distances are in accordance with the constraints.

    Method and system for protein modeling
    10.
    发明授权
    Method and system for protein modeling 失效
    蛋白质建模方法与系统

    公开(公告)号：US5884230A

    公开(公告)日：1999-03-16

    申请号：US663809

    申请日：1996-06-14

    申请人： Subhashini Srinivasan ,  Padmanaban Sudarsanam

    发明人： Subhashini Srinivasan ,  Padmanaban Sudarsanam

    IPC分类号： C07K1/00 ,  G06F17/50 ,  G06F19/16 ,  G06F19/22 ,  G06F19/00 ,  C07K5/00 ,  C07K14/00

    CPC分类号： C07K1/00 ,  G06F19/16 ,  G06F19/22

    摘要： A method in a computer system for modeling a three-dimensional structure of a model protein is provided. In one embodiment, the modeling is based upon a three-dimensional structure of a template protein and an amino acid sequence alignment of the model protein and the template protein. For each amino acid in the model protein, when the template protein has an amino acid aligned with the amino acid of the model protein, the position of the backbone atom of the amino acid of the model protein is established based on the position of a topologically equivalent backbone atom in the aligned amino acid of the template protein. In another embodiment, the modeling of a variable region of the model protein is based on a collection of .psi. and .phi. angle values for amino acid pairs in a family of proteins. In a further embodiment, these .psi. and .phi. angle values are classified according to a tetramer of adjacent amino acids and filtered based on a most probable conformation of portions of the variable region of the model protein.

    摘要翻译： 提供了一种用于建模模型蛋白质的三维结构的计算机系统中的方法。 在一个实施方案中，建模基于模板蛋白质的三维结构和模型蛋白质和模板蛋白质的氨基酸序列比对。 对于模型蛋白中的每个氨基酸，当模板蛋白具有与模型蛋白的氨基酸一致的氨基酸时，基于拓扑的位置建立模型蛋白的氨基酸的主链原子的位置 模板蛋白的对齐氨基酸中的等同骨架原子。 在另一个实施方案中，模型蛋白的可变区的建模基于蛋白质家族中氨基酸对的psi和phi角值的集合。 在另一个实施方案中，这些psi和phi角值根据相邻氨基酸的四聚体进行分类，并且基于模型蛋白的可变区的部分的最可能构象进行过滤。