E. Krissinel (2009). /Crystal contacts as nature's docking solutions/. J.
Comp. Chem., in press; published on-line 6 May 2009; DOI 10.1002/jcc.21303
Krissinel wrote that DGdiss error is 5kcal/mol. I think that DG~5kcal/mol
is a gray zone. Then he compares docking results with actual structures, a
well.
Post by humayun scherrifThank you all for the replies.
* The protein itself makes hexamer which is well documented and
proved structural evidence from other cytoplasmic domains ( my
structure is also a domain). * I have run PISA, but the online
PISA server didnt give me output
like standalone PISA in CCP4 (result is mentioned below). Online
PISA results show that "there are not significant dimer
interfaces and thus the trimer structure is because of only
crystal packing result"
* For homology modeling I didnt get any proper homologs which have
not submitted yet)
Analysis of protein interfaces suggests that the following quaternary
structures are stable in solution (I wonder the DGdiss is positive value, is
it significant to make Hexamer assembly because I couldnt find any help to
find out about the allowed values)
----.-----.---------------------------------------.---------------
Set | No | Size Id ASA BSA DGdiss | Formula
----+-----+---------------------------------------+---------------
1 | 1 | 6 0 19917.7 5536.3 3.8 | A(2)B(2)C(2)
----+-----+---------------------------------------+---------------
2 | 2 | 3 1 10722.9 2004.1 6.2 | ABC
----+-----+---------------------------------------+---------------
3 | 3 | 4 2 14004.2 3014.9 0.5 | A(2)B(2)
| 4 | 1 3 4217.5 0.0 -0.0 | A
----+-----+---------------------------------------+---------------
4 | 5 | 2 4 7506.2 1003.3 7.0 | AB
| 6 | 1 3 4217.5 0.0 -0.0 | A
----+-----+---------------------------------------+---------------
5 | 7 | 2 5 7443.8 1000.8 6.8 | AB
| 8 | 1 6 4282.4 0.0 -0.0 | A
----+-----+---------------------------------------+---------------
6 | 9 | 2 7 7556.5 1008.3 2.0 | A(2)
| 10 | 1 8 4227.1 0.0 -0.0 | A
| 11 | 1 3 4217.5 0.0 -0.0 | A
----'-----'---------------------------------------'---------------
Waiting for your reply
Thanks
H
On Wed, May 19, 2010 at 4:41 PM, Robert Brynmor Fenwick <
Also, if you would like to try homology modelling then that could
work. However you would need a couple of hexamer strucutres to
start with. It would probably take some tinkering with current
tools. I would probably use an MD approach to solve this problem.
Sorry I don't have a quick fix this is not my current area of expertise.
Bryn
Sent from my iPod
Thank you Bryn for your reply, But I have already tried all
possible symmetries that it generates, but it does not provide a
proper hexameric assembly. Does it mean this is due to problems
in crystal packing ?
Is there any alternative way to generate or by homology, which
server could be suitable ?
Regards
H
On Wed, May 19, 2010 at 4:02 PM, Robert Brynmor Fenwick
There is a symmetry command that will build the crystal symmetry from
the pdb header you could then delete the irrelevent molecules to leave
the six that you want.
Bryn
If you have trouble with this I can hunt down the commands in my labbook
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