1ay3
From Proteopedia
(New page: 200px<br /><applet load="1ay3" size="450" color="white" frame="true" align="right" spinBox="true" caption="1ay3" /> '''NODULARIN FROM NODULARIA SPUMIGENA'''<br /> ...) |
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| - | [[Image:1ay3.jpg|left|200px]]<br /><applet load="1ay3" size=" | + | [[Image:1ay3.jpg|left|200px]]<br /><applet load="1ay3" size="350" color="white" frame="true" align="right" spinBox="true" |
caption="1ay3" /> | caption="1ay3" /> | ||
'''NODULARIN FROM NODULARIA SPUMIGENA'''<br /> | '''NODULARIN FROM NODULARIA SPUMIGENA'''<br /> | ||
==Overview== | ==Overview== | ||
| - | The three-dimensional solution structure of nodularin was studied by NMR | + | The three-dimensional solution structure of nodularin was studied by NMR and molecular dynamics simulations. The conformation in water was determined from the distance and dihedral data by distance geometry and refined by iterative relaxation matrix analysis. The cyclic backbone adopts a well defined conformation but the remote parts of the side chains of arginine as well as the amino acid derivative Adda have a large spatial dispersion. For the unusual amino acids the partial charges were calculated and nodularin was subjected to molecular dynamic simulations in water. A good agreement was found between experimental and computational data with hydrogen bonds, solvent accessibility, molecular motion, and conformational exchange. The three-dimensional structure resembles very closely that of microcystin-LR in the chemically equivalent segment. Therefore, it is expected that the binding of both microcystins and nodularins to serine/threonine-specific protein phosphatases is similar on an atomic level. |
==About this Structure== | ==About this Structure== | ||
| - | 1AY3 is a [http://en.wikipedia.org/wiki/Protein_complex Protein complex] structure of sequences from [http://en.wikipedia.org/wiki/Nodularia_spumigena Nodularia spumigena] with MFD as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http:// | + | 1AY3 is a [http://en.wikipedia.org/wiki/Protein_complex Protein complex] structure of sequences from [http://en.wikipedia.org/wiki/Nodularia_spumigena Nodularia spumigena] with <scene name='pdbligand=MFD:'>MFD</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1AY3 OCA]. |
==Reference== | ==Reference== | ||
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[[Category: Nodularia spumigena]] | [[Category: Nodularia spumigena]] | ||
[[Category: Protein complex]] | [[Category: Protein complex]] | ||
| - | [[Category: Annila, A | + | [[Category: Annila, A J.]] |
[[Category: MFD]] | [[Category: MFD]] | ||
[[Category: hepatotoxin]] | [[Category: hepatotoxin]] | ||
[[Category: inhibitor of ser/thr-specific protein phosphatases]] | [[Category: inhibitor of ser/thr-specific protein phosphatases]] | ||
| - | ''Page seeded by [http:// | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 11:49:31 2008'' |
Revision as of 09:49, 21 February 2008
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NODULARIN FROM NODULARIA SPUMIGENA
Overview
The three-dimensional solution structure of nodularin was studied by NMR and molecular dynamics simulations. The conformation in water was determined from the distance and dihedral data by distance geometry and refined by iterative relaxation matrix analysis. The cyclic backbone adopts a well defined conformation but the remote parts of the side chains of arginine as well as the amino acid derivative Adda have a large spatial dispersion. For the unusual amino acids the partial charges were calculated and nodularin was subjected to molecular dynamic simulations in water. A good agreement was found between experimental and computational data with hydrogen bonds, solvent accessibility, molecular motion, and conformational exchange. The three-dimensional structure resembles very closely that of microcystin-LR in the chemically equivalent segment. Therefore, it is expected that the binding of both microcystins and nodularins to serine/threonine-specific protein phosphatases is similar on an atomic level.
About this Structure
1AY3 is a Protein complex structure of sequences from Nodularia spumigena with as ligand. Full crystallographic information is available from OCA.
Reference
Solution structure of nodularin. An inhibitor of serine/threonine-specific protein phosphatases., Annila A, Lehtimaki J, Mattila K, Eriksson JE, Sivonen K, Rantala TT, Drakenberg T, J Biol Chem. 1996 Jul 12;271(28):16695-702. PMID:8663277
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