2foa
From Proteopedia
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|PDB= 2foa |SIZE=350|CAPTION= <scene name='initialview01'>2foa</scene>, resolution 1.900Å | |PDB= 2foa |SIZE=350|CAPTION= <scene name='initialview01'>2foa</scene>, resolution 1.900Å | ||
|SITE= | |SITE= | ||
| - | |LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand= | + | |LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=IPA:ISOPROPYL+ALCOHOL'>IPA</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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] | + | |ACTIVITY= <span class='plainlinks'>[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] </span> |
|GENE= | |GENE= | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY=[[2fo9|2FO9]], [[2fob|2FOB]], [[2foc|2FOC]], [[2fod|2FOD]], [[2foe|2FOE]], [[2fof|2FOF]], [[2fog|2FOG]], [[2foh|2FOH]] | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2foa FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2foa OCA], [http://www.ebi.ac.uk/pdbsum/2foa PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2foa RCSB]</span> | ||
}} | }} | ||
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[[Category: Ringe, D.]] | [[Category: Ringe, D.]] | ||
[[Category: Vitkup, D.]] | [[Category: Vitkup, D.]] | ||
| - | [[Category: | + | [[Category: elastase]] |
| - | [[Category: | + | [[Category: multiple solvent crystal structure]] |
| - | [[Category: | + | [[Category: organic solvent]] |
| - | [[Category: | + | [[Category: protein binding site]] |
| + | [[Category: solvent mapping]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 03:05:29 2008'' |
Revision as of 00:05, 31 March 2008
| |||||||
| , resolution 1.900Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | , , | ||||||
| Activity: | Pancreatic elastase, with EC number 3.4.21.36 | ||||||
| Related: | 2FO9, 2FOB, 2FOC, 2FOD, 2FOE, 2FOF, 2FOG, 2FOH
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
Structure of porcine pancreatic elastase in 40/50/10 % benzene
Overview
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 Structure
2FOA is a Single protein structure of sequence from Sus scrofa. Full crystallographic information is available from OCA.
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:16488429
Page seeded by OCA on Mon Mar 31 03:05:29 2008
