2fz5
From Proteopedia
(New page: 200px<br /><applet load="2fz5" size="450" color="white" frame="true" align="right" spinBox="true" caption="2fz5" /> '''Solution structure of two-electron reduced M...) |
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| - | [[Image:2fz5.gif|left|200px]]<br /><applet load="2fz5" size=" | + | [[Image:2fz5.gif|left|200px]]<br /><applet load="2fz5" size="350" color="white" frame="true" align="right" spinBox="true" |
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'''Solution structure of two-electron reduced Megasphaera elsdenii flavodoxin'''<br /> | '''Solution structure of two-electron reduced Megasphaera elsdenii flavodoxin'''<br /> | ||
==Overview== | ==Overview== | ||
| - | The tertiary structure of the non-crystallizable two-electron-reduced | + | The tertiary structure of the non-crystallizable two-electron-reduced Megasphaera elsdenii flavodoxin (15 kDa, 137 amino acid residues) has been determined using nuclear Overhauser enhancement restraints extracted from two-dimensional 1H-NMR spectra. A tertiary structure satisfying the experimental restraints very well (maximum NOE violation of 66 pm) was obtained with use of restrained molecular dynamics, using 509 distance restraints (including one non-NOE) on a starting structure modeled from the crystal structure of one-electron-reduced Clostridium MP flavodoxin. The protein consists of a central parallel beta-sheet surrounded on both sides by two alpha-helices. The flavin is positioned at the periphery of the molecule. The tertiary structure of the protein is highly defined with the exception of the flavin. The latter is expected to result from performing the restrained molecular dynamics simulation without water molecules and without proper charges on the flavin. The flavin, including the phosphate, the ribityl side chain and the isoalloxazine ring, is solvent accessible under the experimental conditions used and evidenced by a two-dimensional amide exchange experiment. This accessibility is expected to be important in the redox potential regulation of the semiquinone/hydroquinone couple of the protein. The amide exchange against deuterons and several typical line shapes in the two-dimensional NMR spectra are consistent with the structure generated. The structure is discussed in detail. |
==About this Structure== | ==About this Structure== | ||
| - | 2FZ5 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Megasphaera_elsdenii Megasphaera elsdenii] with FNR as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http:// | + | 2FZ5 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Megasphaera_elsdenii Megasphaera elsdenii] with <scene name='pdbligand=FNR:'>FNR</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2FZ5 OCA]. |
==Reference== | ==Reference== | ||
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[[Category: Megasphaera elsdenii]] | [[Category: Megasphaera elsdenii]] | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
| - | [[Category: Berendsen, H | + | [[Category: Berendsen, H J.]] |
[[Category: Lijnzaad, P.]] | [[Category: Lijnzaad, P.]] | ||
| - | [[Category: Mierlo, C | + | [[Category: Mierlo, C P.M van.]] |
[[Category: Mueller, F.]] | [[Category: Mueller, F.]] | ||
[[Category: Vervoort, J.]] | [[Category: Vervoort, J.]] | ||
| - | [[Category: Vlieg, J | + | [[Category: Vlieg, J de.]] |
[[Category: FNR]] | [[Category: FNR]] | ||
[[Category: alpha/beta doubly-wound topology]] | [[Category: alpha/beta doubly-wound topology]] | ||
[[Category: non-covalently bound fmn]] | [[Category: non-covalently bound fmn]] | ||
| - | ''Page seeded by [http:// | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 17:26:35 2008'' |
Revision as of 15:26, 21 February 2008
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Solution structure of two-electron reduced Megasphaera elsdenii flavodoxin
Overview
The tertiary structure of the non-crystallizable two-electron-reduced Megasphaera elsdenii flavodoxin (15 kDa, 137 amino acid residues) has been determined using nuclear Overhauser enhancement restraints extracted from two-dimensional 1H-NMR spectra. A tertiary structure satisfying the experimental restraints very well (maximum NOE violation of 66 pm) was obtained with use of restrained molecular dynamics, using 509 distance restraints (including one non-NOE) on a starting structure modeled from the crystal structure of one-electron-reduced Clostridium MP flavodoxin. The protein consists of a central parallel beta-sheet surrounded on both sides by two alpha-helices. The flavin is positioned at the periphery of the molecule. The tertiary structure of the protein is highly defined with the exception of the flavin. The latter is expected to result from performing the restrained molecular dynamics simulation without water molecules and without proper charges on the flavin. The flavin, including the phosphate, the ribityl side chain and the isoalloxazine ring, is solvent accessible under the experimental conditions used and evidenced by a two-dimensional amide exchange experiment. This accessibility is expected to be important in the redox potential regulation of the semiquinone/hydroquinone couple of the protein. The amide exchange against deuterons and several typical line shapes in the two-dimensional NMR spectra are consistent with the structure generated. The structure is discussed in detail.
About this Structure
2FZ5 is a Single protein structure of sequence from Megasphaera elsdenii with as ligand. Full crystallographic information is available from OCA.
Reference
Tertiary structure of two-electron reduced Megasphaera elsdenii flavodoxin and some implications, as determined by two-dimensional 1H-NMR and restrained molecular dynamics., van Mierlo CP, Lijnzaad P, Vervoort J, Muller F, Berendsen HJ, de Vlieg J, Eur J Biochem. 1990 Nov 26;194(1):185-98. PMID:2253614
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