1acp

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[[Image:1acp.gif|left|200px]]
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{{STRUCTURE_1acp| PDB=1acp | SCENE= }}
{{STRUCTURE_1acp| PDB=1acp | SCENE= }}
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'''REFINEMENT OF THE NMR STRUCTURES FOR ACYL CARRIER PROTEIN WITH SCALAR COUPLING DATA'''
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===REFINEMENT OF THE NMR STRUCTURES FOR ACYL CARRIER PROTEIN WITH SCALAR COUPLING DATA===
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==Overview==
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Structure determination of small proteins using NMR data is most commonly pursued by combining NOE derived distance constraints with inherent constraints based on chemical bonding. Ideally, one would make use of a variety of experimental observations, not just distance constraints. Here, coupling constant constraints have been added to molecular mechanics and molecular dynamics protocols for structure determination in the form of a psuedoenergy function that is minimized in a search for an optimum molecular conformation. Application is made to refinement of a structure for a 77 amino acid protein involved in fatty acid synthesis, Escherichia coli acyl carrier protein (ACP). 54 3JHN alpha coupling constants, 12 coupling constants for stereospecifically assigned side chain protons, and 450 NOE distance constraints were used to calculate the 3-D structure of ACP. A three-step protocol for a molecular dynamics calculation is described, in analogy to the protocol previously used in molecular mechanics calculations. The structures calculated with the molecular mechanics approach and the molecular dynamics approach using a rigid model for the protein show similar molecular energies and similar agreement with experimental distance and coupling constant constraints. The molecular dynamics approach shows some advantage in overcoming local minimum problems, but only when a two-state averaging model for the protein was used, did molecular energies drop significantly.
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{{ABSTRACT_PUBMED_2091027}}
==About this Structure==
==About this Structure==
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1ACP is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Escherichia_coli_b Escherichia coli b]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1ACP OCA].
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1ACP is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Escherichia_coli_b Escherichia coli b]. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1ACP OCA].
==Reference==
==Reference==
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[[Category: Prestegard, J H.]]
[[Category: Prestegard, J H.]]
[[Category: Fatty acid synthesis protein]]
[[Category: Fatty acid synthesis protein]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May 2 10:06:30 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jun 30 16:35:20 2008''

Revision as of 13:35, 30 June 2008

Image:1acp.png

Template:STRUCTURE 1acp

REFINEMENT OF THE NMR STRUCTURES FOR ACYL CARRIER PROTEIN WITH SCALAR COUPLING DATA

Template:ABSTRACT PUBMED 2091027

About this Structure

1ACP is a Single protein structure of sequence from Escherichia coli b. Full experimental information is available from OCA.

Reference

Refinement of the NMR structures for acyl carrier protein with scalar coupling data., Kim Y, Prestegard JH, Proteins. 1990;8(4):377-85. PMID:2091027

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