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'''Solution Structure of T4moC, the Rieske Ferredoxin Component of the Toluene 4-Monooxygenase Complex'''<br /> | '''Solution Structure of T4moC, the Rieske Ferredoxin Component of the Toluene 4-Monooxygenase Complex'''<br /> | ||
==Overview== | ==Overview== | ||
Toluene 4-monooxygenase, a four-protein complex from Pseudomonas mendocina | Toluene 4-monooxygenase, a four-protein complex from Pseudomonas mendocina KR1, catalyzes the NADH- and O(2)-dependent hydroxylation of toluene to form p-cresol. The solution structure of the 112-amino-acid Rieske ferredoxin component, T4moC, was determined from 2D and 3D (1)H, (13)C, and (15)N NMR data. The structural model was refined through simulated annealing by molecular dynamics in torsion angle space with input from 1650 experimental restraints, including 1264 inter-proton distance restraints obtained from NOEs, 247 non-redundant intra-residue NOEs, 26 hydrogen bond restraints, and 113 dihedral angle ( phi, psi) restraints. The 20 calculated conformers that best satisfied the input restraints were submitted to refinement in explicit solvent to improve the stereochemical quality. With exclusion of ill-defined N- and C-terminal segments (Ser2; His111-Ser112) and residues near to the [2Fe-2S] cluster, the atomic root mean square deviation for the 20 conformers with respect to the mean coordinates was 1.09 A for the backbone and 1.60 A for all non-hydrogen atoms. The T4moC structure consists of 10 beta-strands arranged in the three anti-parallel beta-sheet topology observed in all Rieske [2Fe-2S] domain proteins. The S(gamma) of Cys45 and Cys64 and the N(delta1) of His47 and His67 provide the ligands to the [2Fe-2S] cluster of T4moC. (1)H-(15)N HSQC measurements show that both His47-N(epsilon2) and His67-N(epsilon2) are protonated at the pH of the NMR experiments. Comparisons are made between the present NMR structure, previous paramagnetic NMR studies of T4moC, and the X-ray structures of other members of the Rieske protein family. | ||
==About this Structure== | ==About this Structure== | ||
1SJG is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Pseudomonas_mendocina Pseudomonas mendocina] with FES as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http:// | 1SJG is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Pseudomonas_mendocina Pseudomonas mendocina] with <scene name='pdbligand=FES:'>FES</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1SJG OCA]. | ||
==Reference== | ==Reference== | ||
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[[Category: Pseudomonas mendocina]] | [[Category: Pseudomonas mendocina]] | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
[[Category: Doreleijers, J | [[Category: Doreleijers, J F.]] | ||
[[Category: Fox, B | [[Category: Fox, B G.]] | ||
[[Category: Markley, J | [[Category: Markley, J L.]] | ||
[[Category: Moe, L | [[Category: Moe, L A.]] | ||
[[Category: Peterson, F | [[Category: Peterson, F C.]] | ||
[[Category: Pikus, J | [[Category: Pikus, J D.]] | ||
[[Category: Skjeldal, L.]] | [[Category: Skjeldal, L.]] | ||
[[Category: Volkman, B | [[Category: Volkman, B F.]] | ||
[[Category: Westler, W | [[Category: Westler, W M.]] | ||
[[Category: FES]] | [[Category: FES]] | ||
[[Category: ferredoxin]] | [[Category: ferredoxin]] | ||
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[[Category: rieske [2fe-2s] domain]] | [[Category: rieske [2fe-2s] domain]] | ||
''Page seeded by [http:// | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 15:02:07 2008'' | ||
Revision as of 16:02, 21 February 2008
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Solution Structure of T4moC, the Rieske Ferredoxin Component of the Toluene 4-Monooxygenase Complex
OverviewOverview
Toluene 4-monooxygenase, a four-protein complex from Pseudomonas mendocina KR1, catalyzes the NADH- and O(2)-dependent hydroxylation of toluene to form p-cresol. The solution structure of the 112-amino-acid Rieske ferredoxin component, T4moC, was determined from 2D and 3D (1)H, (13)C, and (15)N NMR data. The structural model was refined through simulated annealing by molecular dynamics in torsion angle space with input from 1650 experimental restraints, including 1264 inter-proton distance restraints obtained from NOEs, 247 non-redundant intra-residue NOEs, 26 hydrogen bond restraints, and 113 dihedral angle ( phi, psi) restraints. The 20 calculated conformers that best satisfied the input restraints were submitted to refinement in explicit solvent to improve the stereochemical quality. With exclusion of ill-defined N- and C-terminal segments (Ser2; His111-Ser112) and residues near to the [2Fe-2S] cluster, the atomic root mean square deviation for the 20 conformers with respect to the mean coordinates was 1.09 A for the backbone and 1.60 A for all non-hydrogen atoms. The T4moC structure consists of 10 beta-strands arranged in the three anti-parallel beta-sheet topology observed in all Rieske [2Fe-2S] domain proteins. The S(gamma) of Cys45 and Cys64 and the N(delta1) of His47 and His67 provide the ligands to the [2Fe-2S] cluster of T4moC. (1)H-(15)N HSQC measurements show that both His47-N(epsilon2) and His67-N(epsilon2) are protonated at the pH of the NMR experiments. Comparisons are made between the present NMR structure, previous paramagnetic NMR studies of T4moC, and the X-ray structures of other members of the Rieske protein family.
About this StructureAbout this Structure
1SJG is a Single protein structure of sequence from Pseudomonas mendocina with as ligand. Full crystallographic information is available from OCA.
ReferenceReference
Solution structure of T4moC, the Rieske ferredoxin component of the toluene 4-monooxygenase complex., Skjeldal L, Peterson FC, Doreleijers JF, Moe LA, Pikus JD, Westler WM, Markley JL, Volkman BF, Fox BG, J Biol Inorg Chem. 2004 Dec;9(8):945-53. Epub 2004 Sep 25. PMID:15452777 [[Category: rieske [2fe-2s] domain]]
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