AMBER Archive (2008)

Subject: AMBER: Further request answers from Dr. Junmei Wang

From: Rilei Yu (yulaomao1983_at_yahoo.com.cn)
Date: Tue Jun 24 2008 - 10:59:05 CDT

Dear Dr. Junmei Wang,
   
  I believe your answers is very feasible to solve my problem-tranform the mol2 file to the pdb file. However, when I modified both the atom type and bond type of the N atom and saved it in Sybyl, the information could still not be saved in the new pdb file. Could you tell me, what kind of software do you use to modify the N atom? Or do you directly modify it in the pdb file? When I open the pdb file, I could hardly found the information to rule the atom type of the N atom.
  (HETATM 60 N M_ 1 3.080 -8.424 9.737 1.00 -0.22 )
   
  I hope you can further provide me answers to solve my questions. Thanks for your help again!
   
  
 
   
   
   
   
  Junmei Wang <junmwang_at_gmail.com> дµÀ£º
  Hi
Did you use antechamber to do the conversion? I found your ligand has no hydrogen atoms at all, did you add them in sybyl?. If you added hydrogen in sybyl, you need to double check atom types since sybyl is a bad program to judge atom types and bond types when only connectivity table is provided (such as pdb format). There is a funny bug in sybyl handling amide functional group: it always put double bond between C and N. To correct this, one needs to modify not only bond type but also atom type (if only bond type is corrected, only one hydrogen is added when you run add hydrogen command).

After correcting the atom type and bond type and adding hydrogen, I correctly assign atom types (both amber and sybyl) from either pdb and mol2.

Best

Junmei

  On Mon, Jun 23, 2008 at 8:01 PM, Rilei Yu <yulaomao1983_at_yahoo.com.cn> wrote:
    Dear amber users,
   
  I came across a problem: when I transform the mol2 format file to the pdb format file in sybyl, the type of a "N" atom also change from the Nam to the N2 (The only one N atom in the ligand molecule). Then I try to change the type of the N in the Sybyl to obtain the original type (Nam), unfortunately, I failed.
   
  Questions: Is there any software for me to change the format of the file from the mol2 to the pdb without the errors appearance?
   Is there any way form me to change the atom type of the N and successfully save it?
   
  I have attached the pdb file to this email. I hope you can help me to solve this problem and your help will be greatly appreciated.
   
  Best regards,
   
  Rilei Yu

Rilei Yu
  
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Rilei Yu
       
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