2fob: Difference between revisions
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[[Image:2fob.gif|left|200px]] | [[Image:2fob.gif|left|200px]] | ||
'''Structure of porcine pancreatic elastase in 40/50/10 cyclohexane''' | {{Structure | ||
|PDB= 2fob |SIZE=350|CAPTION= <scene name='initialview01'>2fob</scene>, resolution 1.900Å | |||
|SITE= | |||
|LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene> and <scene name='pdbligand=IPA:ISOPROPYL ALCOHOL'>IPA</scene> | |||
|ACTIVITY= [http://en.wikipedia.org/wiki/Pancreatic_elastase Pancreatic elastase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.36 3.4.21.36] | |||
|GENE= | |||
}} | |||
'''Structure of porcine pancreatic elastase in 40/50/10 cyclohexane''' | |||
==Overview== | ==Overview== | ||
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==About this Structure== | ==About this Structure== | ||
2FOB is a [ | 2FOB is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Sus_scrofa Sus scrofa]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2FOB OCA]. | ||
==Reference== | ==Reference== | ||
Multiple solvent crystal structures: probing binding sites, plasticity and hydration., Mattos C, Bellamacina CR, Peisach E, Pereira A, Vitkup D, Petsko GA, Ringe D, J Mol Biol. 2006 Apr 14;357(5):1471-82. Epub 2006 Jan 30. PMID:[http:// | Multiple solvent crystal structures: probing binding sites, plasticity and hydration., Mattos C, Bellamacina CR, Peisach E, Pereira A, Vitkup D, Petsko GA, Ringe D, J Mol Biol. 2006 Apr 14;357(5):1471-82. Epub 2006 Jan 30. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16488429 16488429] | ||
[[Category: Pancreatic elastase]] | [[Category: Pancreatic elastase]] | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
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[[Category: IPA]] | [[Category: IPA]] | ||
[[Category: SO4]] | [[Category: SO4]] | ||
[[Category: elastase; solvent mapping; organic solvents; protein binding sites; multiple solvent crystal | [[Category: elastase; solvent mapping; organic solvents; protein binding sites; multiple solvent crystal structure]] | ||
''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 16:54:48 2008'' | ||
Revision as of 17:54, 20 March 2008
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| , resolution 1.900Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | , and | ||||||
| Activity: | Pancreatic elastase, with EC number 3.4.21.36 | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
Structure of porcine pancreatic elastase in 40/50/10 cyclohexane
OverviewOverview
Multiple solvent crystal structures (MSCS) of porcine pancreatic elastase were used to map the binding surface the enzyme. Crystal structures of elastase in neat acetonitrile, 95% acetone, 55% dimethylformamide, 80% 5-hexene-1,2-diol, 80% isopropanol, 80% ethanol and 40% trifluoroethanol showed that the organic solvent molecules clustered in the active site, were found mostly unclustered in crystal contacts and in general did not bind elsewhere on the surface of elastase. Mixtures of 40% benzene or 40% cyclohexane in 50% isopropanol and 10% water showed no bound benzene or cyclohexane molecules, but did reveal bound isopropanol. The clusters of organic solvent probe molecules coincide with pockets occupied by known inhibitors. MSCS also reveal the areas of plasticity within the elastase binding site and allow for the visualization of a nearly complete first hydration shell. The pattern of organic solvent clusters determined by MSCS for elastase is consistent with patterns for hot spots in protein-ligand interactions determined from database analysis in general. The MSCS method allows probing of hot spots, plasticity and hydration simultaneously, providing a powerful complementary strategy to guide computational methods currently in development for binding site determination, ligand docking and design.
About this StructureAbout this Structure
2FOB is a Single protein structure of sequence from Sus scrofa. Full crystallographic information is available from OCA.
ReferenceReference
Multiple solvent crystal structures: probing binding sites, plasticity and hydration., Mattos C, Bellamacina CR, Peisach E, Pereira A, Vitkup D, Petsko GA, Ringe D, J Mol Biol. 2006 Apr 14;357(5):1471-82. Epub 2006 Jan 30. PMID:16488429
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