2ovv: Difference between revisions
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|PDB= 2ovv |SIZE=350|CAPTION= <scene name='initialview01'>2ovv</scene>, resolution 2.000Å | |PDB= 2ovv |SIZE=350|CAPTION= <scene name='initialview01'>2ovv</scene>, resolution 2.000Å | ||
|SITE= | |SITE= | ||
|LIGAND= <scene name='pdbligand= | |LIGAND= <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=PFH:6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE'>PFH</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene> | ||
|ACTIVITY= [http://en.wikipedia.org/wiki/3',5'-cyclic-nucleotide_phosphodiesterase 3',5'-cyclic-nucleotide phosphodiesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.4.17 3.1.4.17] | |ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/3',5'-cyclic-nucleotide_phosphodiesterase 3',5'-cyclic-nucleotide phosphodiesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.4.17 3.1.4.17] </span> | ||
|GENE= Pde10a, PDE10A ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10116 Rattus norvegicus]) | |GENE= Pde10a, PDE10A ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10116 Rattus norvegicus]) | ||
|DOMAIN= | |||
|RELATEDENTRY=[[2o8h|2O8H]], [[2ovy|2OVY]] | |||
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2ovv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2ovv OCA], [http://www.ebi.ac.uk/pdbsum/2ovv PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2ovv RCSB]</span> | |||
}} | }} | ||
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[[Category: Marr, E S.]] | [[Category: Marr, E S.]] | ||
[[Category: Pandit, J.]] | [[Category: Pandit, J.]] | ||
[[Category: | [[Category: phosphodiesterase 10a]] | ||
[[Category: | [[Category: zn-binding site]] | ||
''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 04:23:53 2008'' | ||
Revision as of 01:23, 31 March 2008
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| 2ovv, resolution 2.000Å | |||||||||||||
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| Ligands: | MG, PFH, SO4, ZN | ||||||||||||
| Gene: | Pde10a, PDE10A (Rattus norvegicus) | ||||||||||||
| Activity: | 3',5'-cyclic-nucleotide phosphodiesterase, with EC number 3.1.4.17 | ||||||||||||
| Related: | 2O8H, 2OVY
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| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||||||
Crystal structure of the catalytic domain of rat phosphodiesterase 10A
Overview
A papaverine based pharmacophore model for PDE10A inhibition was generated via SBDD and used to design a library of 4-amino-6,7-dimethoxyquinazolines. From this library emerged an aryl ether pyrrolidyl 6,7-dimethoxyquinazoline series that became the focal point for additional modeling, X-ray, and synthetic efforts toward increasing PDE10A inhibitory potency and selectivity versus PDE3A/B. These efforts culminated in the discovery of 29, a potent and selective brain penetrable inhibitor of PDE10A.
About this Structure
2OVV is a Single protein structure of sequence from Rattus norvegicus. Full crystallographic information is available from OCA.
Reference
Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors., Chappie TA, Humphrey JM, Allen MP, Estep KG, Fox CB, Lebel LA, Liras S, Marr ES, Menniti FS, Pandit J, Schmidt CJ, Tu M, Williams RD, Yang FV, J Med Chem. 2007 Jan 25;50(2):182-5. PMID:17228859
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