2qbp
From Proteopedia
(New page: 200px {{Structure |PDB= 2qbp |SIZE=350|CAPTION= <scene name='initialview01'>2qbp</scene>, resolution 2.50Å |SITE= <scene name='pdbsite=AC1:527+Binding+Site+...) |
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|PDB= 2qbp |SIZE=350|CAPTION= <scene name='initialview01'>2qbp</scene>, resolution 2.50Å | |PDB= 2qbp |SIZE=350|CAPTION= <scene name='initialview01'>2qbp</scene>, resolution 2.50Å | ||
|SITE= <scene name='pdbsite=AC1:527+Binding+Site+For+Residue+A+800'>AC1</scene> | |SITE= <scene name='pdbsite=AC1:527+Binding+Site+For+Residue+A+800'>AC1</scene> | ||
| - | |LIGAND= <scene name='pdbligand=527:'>527</scene> | + | |LIGAND= <scene name='pdbligand=527:5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC+ACID'>527</scene> |
| - | |ACTIVITY= [http://en.wikipedia.org/wiki/Protein-tyrosine-phosphatase Protein-tyrosine-phosphatase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.3.48 3.1.3.48] | + | |ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Protein-tyrosine-phosphatase Protein-tyrosine-phosphatase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.3.48 3.1.3.48] </span> |
|GENE= PTPN1, PTP1B ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | |GENE= PTPN1, PTP1B ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY=[[2azr|2AZR]], [[2hb1|2HB1]], [[2qbq|2QBQ]], [[2qbr|2QBR]], [[2qbs|2QBS]] | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2qbp FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2qbp OCA], [http://www.ebi.ac.uk/pdbsum/2qbp PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2qbp RCSB]</span> | ||
}} | }} | ||
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[[Category: Single protein]] | [[Category: Single protein]] | ||
[[Category: Xu, W.]] | [[Category: Xu, W.]] | ||
| - | [[Category: 527]] | ||
[[Category: hydrolase]] | [[Category: hydrolase]] | ||
[[Category: protein-inhibitor complex]] | [[Category: protein-inhibitor complex]] | ||
| - | ''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 04:47:19 2008'' |
Revision as of 01:47, 31 March 2008
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| , resolution 2.50Å | |||||||
|---|---|---|---|---|---|---|---|
| Sites: | |||||||
| Ligands: | |||||||
| Gene: | PTPN1, PTP1B (Homo sapiens) | ||||||
| Activity: | Protein-tyrosine-phosphatase, with EC number 3.1.3.48 | ||||||
| Related: | 2AZR, 2HB1, 2QBQ, 2QBR, 2QBS
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
Crystal structure of ptp1b-inhibitor complex
Overview
Protein tyrosine phosphatase 1B (PTP1B) is a negative regulator of the insulin and leptin receptor pathways and thus an attractive therapeutic target for diabetes and obesity. Starting with a high micromolar lead compound, structure-based optimization of novel PTP1B inhibitors by extension of the molecule from the enzyme active site into the second phosphotyrosine binding site is described. Medicinal chemistry, guided by X-ray complex structure and molecular modeling, has yielded low nanomolar PTP1B inhibitors in an efficient manner. Compounds from this chemical series were found to be actively transported into hepatocytes. This active uptake into target tissues could be one of the possible avenues to overcome the poor membrane permeability of PTP1B inhibitors.
About this Structure
2QBP is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site., Wilson DP, Wan ZK, Xu WX, Kirincich SJ, Follows BC, Joseph-McCarthy D, Foreman K, Moretto A, Wu J, Zhu M, Binnun E, Zhang YL, Tam M, Erbe DV, Tobin J, Xu X, Leung L, Shilling A, Tam SY, Mansour TS, Lee J, J Med Chem. 2007 Sep 20;50(19):4681-98. Epub 2007 Aug 17. PMID:17705360
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