Discussion:
[PyMOL] Symmetry Mates Problem
humayun scherrif
2010-05-19 06:12:32 UTC
Permalink
Dear All,

I have been trying to generate physiological relevant Hexameric structure of
my recently solved trimer structure by using Symmetry Mates in Pymol, but I
am unable to find appropriate hexamer even with all type of symmetry options
available in Pymol (different distances)
Surface contact of dimer interface in the structure shows not much
significant interaction between any two dimers. Is there any other way I can
generate hexameric structure in Pymol or any other program which could be
used for this purpose?

Any help will be highly appreciated, Thank you



Sincerely,

Humayun
Thomas Holder
2010-05-19 07:31:03 UTC
Permalink
Hi Humayun,

are you sure the protein is hexameric?
Didn't PISA give you a hexameric assembly for your structure?

Cheers,
Thomas
Post by humayun scherrif
Dear All,
I have been trying to generate physiological relevant Hexameric
structure of my recently solved trimer structure by using Symmetry
Mates in Pymol, but I am unable to find appropriate hexamer even with
all type of symmetry options available in Pymol (different distances)
Surface contact of dimer interface in the structure shows not much
significant interaction between any two dimers. Is there any other way
I can generate hexameric structure in Pymol or any other program which
could be used for this purpose?
Any help will be highly appreciated, Thank you
Sincerely,
Humayun
--
Thomas Holder
Group of Steffen Schmidt
Department of Biochemistry
MPI for Developmental Biology
Spemannstr. 35
D-72076 Tübingen
humayun scherrif
2010-05-19 08:26:31 UTC
Permalink
Thank 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
hexameric assembly (I@ Bryn: I cant send you PDB id since its 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
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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https://lists.sourceforge.net/lists/listinfo/pymol-users
Archives: <http://www.mail-archive.com/pymol->
http://www.mail-archive.com/pymol-
Tsjerk Wassenaar
2010-05-19 09:31:52 UTC
Permalink
Hi Humayun,

Crystallograpic symmetries are often not of much help to construct
biologically relevant complexes. Do you have (a) a reference of the
hexameric structure, or (b) of a hexameric homologue, or (c) is it
only known to form hexamers and is the structure still unsolved? In
case of (a), the structure is likely to have a recipe to build the
biological unit (possibly as REMARK 350 in the PDB file). In case of
(b), you can try to fit copies of the structure onto each chain of the
homologue, being aware that that will give you a crude approximation
as starting point for further work. And in case of (c), you might want
to consider doing some docking.

Hope it helps,

Tsjerk
Post by humayun scherrif
Thank 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 hexameric
 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
_______________________________________________
Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users
Archives: http://www.mail-archive.com/pymol-
------------------------------------------------------------------------------
_______________________________________________
Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users
--
Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
Groningen Institute for Biomolecular Research and Biotechnology
University of Groningen
The Netherlands
humayun scherrif
2010-05-19 11:11:19 UTC
Permalink
Hello,

Thank you for detailed explanation, surely it is helping me to sort out the
possibilities. As per your query

a) There are many references that the protein is a Hexamer, but I am
considering, because the domain which I have got structure, interacts with
other proteins to make a biological complex, their interaction could be
important for biological hexamerization of the whole complex ( those
interacting proteins also exist as hexamer in complex with my protein )

b) I coudnt find any hexameric homologue (although there are some good
homologue structures but they mostly exist as dimer or monomer)

c) the structure is not yet been solved and not reported as yet.

So according your reply, does that mean the only possibility left is docking
? because others are not working for me at all.

Thank you again for suggestions.
Post by Thomas Holder
Hi Humayun,
Crystallograpic symmetries are often not of much help to construct
biologically relevant complexes. Do you have (a) a reference of the
hexameric structure, or (b) of a hexameric homologue, or (c) is it
only known to form hexamers and is the structure still unsolved? In
case of (a), the structure is likely to have a recipe to build the
biological unit (possibly as REMARK 350 in the PDB file). In case of
(b), you can try to fit copies of the structure onto each chain of the
homologue, being aware that that will give you a crude approximation
as starting point for further work. And in case of (c), you might want
to consider doing some docking.
Hope it helps,
Tsjerk
Post by humayun scherrif
Thank 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
Post by humayun scherrif
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
hexameric
Post by humayun scherrif
Analysis of protein interfaces suggests that the following quaternary
structures are stable in solution (I wonder the DGdiss is positive value,
is
Post by humayun scherrif
it significant to make Hexamer assembly because I couldnt find any help
to
Post by humayun scherrif
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
Post by humayun scherrif
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
Post by humayun scherrif
_______________________________________________
Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users
Archives: http://www.mail-archive.com/pymol-
------------------------------------------------------------------------------
Post by humayun scherrif
_______________________________________________
Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users
--
Tsjerk A. Wassenaar, Ph.D.
post-doctoral researcher
Molecular Dynamics Group
Groningen Institute for Biomolecular Research and Biotechnology
University of Groningen
The Netherlands
--
Best Regards,

Humayun Sharif
MS candidate
Protein Structure and Function Laboratory
Gwangju Institute Of Science & Technology,
Gwangju, 500-712, Republic of Korea
Email: ***@gmail.com
Tsjerk Wassenaar
2010-05-19 11:38:27 UTC
Permalink
Hi Humayun,

Yes, then you seem to be left with docking as the only option. There
are servers for that too, but since you want to do six-body docking,
you may need to contact somebody for assistance/guidance.

Cheers,

Tsjerk
Post by humayun scherrif
Hello,
Thank you for detailed explanation, surely it is helping me to sort out the
possibilities. As per your query
a) There are many references that the protein is a Hexamer, but I am
considering, because the domain which I have got structure, interacts with
other proteins to make a biological complex, their interaction could be
important for biological hexamerization of the whole complex ( those
interacting proteins also exist as hexamer in complex with my protein )
b) I coudnt find any hexameric homologue (although there are some good
homologue structures but they mostly exist as dimer or monomer)
c) the structure is not yet been solved and not reported as yet.
So according your reply, does that mean the only possibility left is docking
? because others are not working for me at all.
Thank you again for suggestions.
Post by Thomas Holder
Hi Humayun,
Crystallograpic symmetries are often not of much help to construct
biologically relevant complexes. Do you have (a) a reference of the
hexameric structure, or (b) of a hexameric homologue, or (c) is it
only known to form hexamers and is the structure still unsolved? In
case of (a), the structure is likely to have a recipe to build the
biological unit (possibly as REMARK 350 in the PDB file). In case of
(b), you can try to fit copies of the structure onto each chain of the
homologue, being aware that that will give you a crude approximation
as starting point for further work. And in case of (c), you might want
to consider doing some docking.
Hope it helps,
Tsjerk
Post by humayun scherrif
Thank 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 hexameric
 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
_______________________________________________
Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users
Archives: http://www.mail-archive.com/pymol-
------------------------------------------------------------------------------
_______________________________________________
Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users
--
Tsjerk A. Wassenaar, Ph.D.
post-doctoral researcher
Molecular Dynamics Group
Groningen Institute for Biomolecular Research and Biotechnology
University of Groningen
The Netherlands
--
Best Regards,
Humayun Sharif
MS candidate
Protein Structure and Function Laboratory
Gwangju Institute Of Science & Technology,
Gwangju, 500-712, Republic of Korea
--
Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
Groningen Institute for Biomolecular Research and Biotechnology
University of Groningen
The Netherlands
Maia Cherney
2010-05-19 16:29:51 UTC
Permalink
In his latest paper

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 lot of failures! Is your protein exactly the same
as documented or from a different species? My protein has three
different oligomeric states from three different species, and the
monomers from different species superpose well.

Maia
Post by humayun scherrif
Thank 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
_______________________________________________
https://lists.sourceforge.net/lists/listinfo/pymol-users
Archives: http://www.mail-archive.com/pymol-
------------------------------------------------------------------------
------------------------------------------------------------------------------
------------------------------------------------------------------------
_______________________________________________
Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users
humayun scherrif
2010-05-19 16:41:12 UTC
Permalink
Thank you all and certainly seems llike now I am going to some right
direction.

I have read some discussion part (page 14) of the paper Maia sent, as stated
below, the BSA ( value for my dimer interfaces are ~1000 (as predicted by
PISA) which according to the Krissinel paper, is biological relevant.
Moreover, the hexameric structure is reported to exist in the same specie on
which I am working on.



It has been concluded in a number of studies [20, 68, 69, 70] that BSA
larger than 600-850°A2 indicates a biologically relevant interface. A lower
figure of 400 °A2 was found in Ref. [9] and then used in the Protein
Quaternary Structure (PQS) server [5]. The minimal BSA of potentially stable
crystal dimers in our dataset is found to be 390 °A2 (PDB entry 1SDX [67]),
which agrees with the
literature data. However, it follows from Figs. 3B,5A and above
considerations that unspecific interactions may prevail at ABSA · 3000°A2,
causing substantial changes to the original complexes, and, therefore,
dimeric structures with low ABSA may be misrepresented by crystals.
Post by Maia Cherney
In his latest paper
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
lot of failures! Is your protein exactly the same as documented or from a
different species? My protein has three different oligomeric states from
three different species, and the monomers from different species superpose
well.
Maia
Post by humayun scherrif
Thank 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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