活性中心由金属离子和非标准氨基酸的对接

wuxiczy

大家好，

最近我在对接金属酶和它的底物时遇到了问题。受体是腈水合酶，活性中心由一个金属钴离子和两个被氧化的半胱氨酸（非标准氨基酸）。对接过程没有出错，但是到了结果分析，一按interaction就会报错
我把错误和原始文件上传了  请大家帮我看看怎么处理这个问题 参数应该怎么修改呢  谢谢大家了
*Python Shell*
Unable to assign HYB type to atom N
Unable to assign HYB type to atom N
Unable to assign HYB type to atom N
ERROR *********************************************
Traceback (most recent call last):
  File "/usr/lib/python2.7/dist-packages/ViewerFramework/VF.py", line 929, in tryto
    result = command( *args, **kw )
  File "/usr/lib/python2.7/dist-packages/AutoDockTools/autoanalyzeCommands.py", line 3087, in doit
    self.build()
  File "/usr/lib/python2.7/dist-packages/AutoDockTools/autoanalyzeCommands.py", line 2922, in build
    self.buildLigandDisplay()
  File "/usr/lib/python2.7/dist-packages/AutoDockTools/autoanalyzeCommands.py", line 2788, in buildLigandDisplay
    self.vf.computeMSMS(lig, surfName, perMol=1, topCommand=0, display=self.showMsms.get())
AttributeError: MoleculeViewer instance has no attribute 'computeMSMS'
Unable to assign HYB type to atom Co
Unable to assign HYB type to atom N
Unable to assign HYB type to atom N
Unable to assign HYB type to atom N
ERROR *********************************************
Traceback (most recent call last):
  File "/usr/lib/python2.7/dist-packages/ViewerFramework/VF.py", line 929, in tryto
    result = command( *args, **kw )
  File "/usr/lib/python2.7/dist-packages/AutoDockTools/autoanalyzeCommands.py", line 3087, in doit
    self.build()
  File "/usr/lib/python2.7/dist-packages/AutoDockTools/autoanalyzeCommands.py", line 2922, in build
    self.buildLigandDisplay()
  File "/usr/lib/python2.7/dist-packages/AutoDockTools/autoanalyzeCommands.py", line 2788, in buildLigandDisplay
    self.vf.computeMSMS(lig, surfName, perMol=1, topCommand=0, display=self.showMsms.get())
AttributeError: MoleculeViewer instance has no attribute 'computeMSMS'

川大-灰太狼

Co原子类型autodock认识不了，请对应添加Co的原子类型到autodock文件里面，具体操作可以查看下论坛里面的文章，有讨论过的。

川大-灰太狼

http://bioms.org/forum.php?mod=v ... ;highlight=AutoDock   具体操作请看这个帖子

wuxiczy

川大-灰太狼 发表于 2016-3-17 22:25
http://bioms.org/forum.php?mod=viewthread&tid=1076&highlight=AutoDock   具体操作请看这个帖子 ...

谢谢灰太狼大神~