2ccw
From Proteopedia
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| - | [[Image:2ccw.gif|left|200px]] | + | [[Image:2ccw.gif|left|200px]] |
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| - | '''CRYSTAL STRUCTURE OF AZURIN II AT ATOMIC RESOLUTION (1.13 ANGSTROM)''' | + | {{Structure |
| + | |PDB= 2ccw |SIZE=350|CAPTION= <scene name='initialview01'>2ccw</scene>, resolution 1.13Å | ||
| + | |SITE= <scene name='pdbsite=AC1:Cu1+Binding+Site+For+Chain+A'>AC1</scene> | ||
| + | |LIGAND= <scene name='pdbligand=CU1:COPPER (I) ION'>CU1</scene> | ||
| + | |ACTIVITY= | ||
| + | |GENE= | ||
| + | }} | ||
| + | |||
| + | '''CRYSTAL STRUCTURE OF AZURIN II AT ATOMIC RESOLUTION (1.13 ANGSTROM)''' | ||
| + | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
| - | 2CCW is a [ | + | 2CCW is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Achromobacter_xylosoxidans Achromobacter xylosoxidans]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2CCW OCA]. |
==Reference== | ==Reference== | ||
| - | Active site structures and the redox properties of blue copper proteins: atomic resolution structure of azurin II and electronic structure calculations of azurin, plastocyanin and stellacyanin., Paraskevopoulos K, Sundararajan M, Surendran R, Hough MA, Eady RR, Hillier IH, Hasnain SS, Dalton Trans. 2006 Jul 7;(25):3067-76. Epub 2006 Feb 23. PMID:[http:// | + | Active site structures and the redox properties of blue copper proteins: atomic resolution structure of azurin II and electronic structure calculations of azurin, plastocyanin and stellacyanin., Paraskevopoulos K, Sundararajan M, Surendran R, Hough MA, Eady RR, Hillier IH, Hasnain SS, Dalton Trans. 2006 Jul 7;(25):3067-76. Epub 2006 Feb 23. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16786065 16786065] |
[[Category: Achromobacter xylosoxidans]] | [[Category: Achromobacter xylosoxidans]] | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
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[[Category: Paraskevopoulos, K.]] | [[Category: Paraskevopoulos, K.]] | ||
[[Category: CU1]] | [[Category: CU1]] | ||
| - | [[Category: alcaligenes | + | [[Category: alcaligenes xylosoxidan]] |
[[Category: azurin ii]] | [[Category: azurin ii]] | ||
[[Category: copper]] | [[Category: copper]] | ||
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[[Category: periplasmic]] | [[Category: periplasmic]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 16:13:57 2008'' |
Revision as of 14:13, 20 March 2008
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| Coordinates: | save as pdb, mmCIF, xml | ||||||
CRYSTAL STRUCTURE OF AZURIN II AT ATOMIC RESOLUTION (1.13 ANGSTROM)
Overview
Understanding how the active site structures of blue copper proteins determine their redox properties is the central structure-function relationship question of this important class of protein, also referred to as cupredoxins. We here describe both experimental and computational studies of azurin, plastocyanin and stellacyanin designed to define more accurately the geometric structures of the active site of the reduced and oxidized species, and thus to understand how these structures determine the redox potentials of these proteins. To this end the crystal structure of reduced azurin II has been determined at an atomic resolution of 1.13 Angstrom and is presented here. Co-ordinates and structure factors have been deposited in the RCSB Protein Data Bank with accession codes 2ccw and r2ccwsf respectively. The improved accuracy provided by the atomic resolution for the metal stereochemistry are utilised in conjunction with the EXAFS data for theoretical calculations. Multilevel calculations involving density functional theory and molecular mechanical potentials are used to predict both the geometric and electronic structure of the active sites of azurin, plastocyanin and stellacyanin and to estimate the relative redox potentials of these three proteins. We have also compared the relative energies of the structures obtained from experiment at varying resolutions, and from the isolated and embedded cluster calculations. We find significant energy differences between low and high (atomic) resolution structures arising primarily due to inaccuracies in the Cu-ligand distances in the lower resolution structures, emphasising the importance of accurate, very high resolution structural information. QM/MM structures are only approximately 1 kcal mol(-1) lower in energy than the 1.13 Angstrom structure while the optimized gas phase structure is 13.0 kcal mol(-1) lower in energy.
About this Structure
2CCW is a Single protein structure of sequence from Achromobacter xylosoxidans. Full crystallographic information is available from OCA.
Reference
Active site structures and the redox properties of blue copper proteins: atomic resolution structure of azurin II and electronic structure calculations of azurin, plastocyanin and stellacyanin., Paraskevopoulos K, Sundararajan M, Surendran R, Hough MA, Eady RR, Hillier IH, Hasnain SS, Dalton Trans. 2006 Jul 7;(25):3067-76. Epub 2006 Feb 23. PMID:16786065
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