Hello everyone:
Now I am refining a set of low-resolution data which contains my enzyme, an acyl-CoA and a drug and all is OK for the protein and the acyl-CoA. But the modest density indicates that the drug maybe exist with dual conformtions and the pocket nearby accomodate enough space for the drug to convert from one conformation into another.
Using the "alternate.inp" in CNS, I generate the coordinate file and structure file and then adjust the two conformers to the 'correct places'. However, the two conformers locate near to each other and have an overlapping hexacyclic ring. So when I want to refine it in CNS, it tell me that the two conformers have conflicts on the hexacyclic rings and automatically 'push' them out from the density.� : (
I am wondering if you guys have the similar experience. Any suggestion and comments are welcome!
Thanks in advance!
--
Jian Wu
Ph.D. Student
Institute of
Biochemistry and Cell Biology
Shanghai Institutes for Biological
Sciences
Chinese Academy of Sciences (CAS)
Tel:
0086-21-54921117
Email: [EMAIL PROTECTED]
