2pe1: Difference between revisions
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|PDB= 2pe1 |SIZE=350|CAPTION= <scene name='initialview01'>2pe1</scene>, resolution 2.14Å | |PDB= 2pe1 |SIZE=350|CAPTION= <scene name='initialview01'>2pe1</scene>, resolution 2.14Å | ||
|SITE= | |SITE= | ||
|LIGAND= | |LIGAND= <scene name='pdbligand=517:1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA'>517</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SEP:PHOSPHOSERINE'>SEP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene> | ||
|ACTIVITY= [http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] | |ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] </span> | ||
|GENE= PDPK1, PDK1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | |GENE= PDPK1, PDK1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens]) | ||
|DOMAIN= | |||
|RELATEDENTRY=[[1z5m|1Z5M]], [[1oky|1OKY]], [[1okz|1OKZ]], [[1uu3|1UU3]], [[1uu7|1UU7]], [[1uu8|1UU8]], [[1uu9|1UU9]], [[1uvr|1UVR]], [[1h1w|1H1W]], [[2pe0|2PE0]], [[2pe2|2PE2]] | |||
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2pe1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2pe1 OCA], [http://www.ebi.ac.uk/pdbsum/2pe1 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2pe1 RCSB]</span> | |||
}} | }} | ||
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[[Category: Adler, M.]] | [[Category: Adler, M.]] | ||
[[Category: Whitlow, M.]] | [[Category: Whitlow, M.]] | ||
[[Category: protein inhibitor complex]] | [[Category: protein inhibitor complex]] | ||
[[Category: serine kinase]] | [[Category: serine kinase]] | ||
''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 04:34:39 2008'' | ||
Revision as of 01:34, 31 March 2008
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| 2pe1, resolution 2.14Å | |||||||||||||
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| Ligands: | 517, GOL, SEP, SO4 | ||||||||||||
| Gene: | PDPK1, PDK1 (Homo sapiens) | ||||||||||||
| Activity: | Non-specific serine/threonine protein kinase, with EC number 2.7.11.1 | ||||||||||||
| Related: | 1Z5M, 1OKY, 1OKZ, 1UU3, 1UU7, 1UU8, 1UU9, 1UVR, 1H1W, 2PE0, 2PE2
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| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||||||
CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) {2-Oxo-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-2,3-dihydro-1H-indol-5-yl}-urea {BX-517} COMPLEX
Overview
HTS screening identified 1 with micromolar inhibitory activity against PDK1. Optimization of 1 afforded 4i (BX-517) which has single-digit nanomolar activity against PDK1 and excellent selectivity against PKA.
About this Structure
2PE1 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: design, synthesis and biological activity., Islam I, Bryant J, Chou YL, Kochanny MJ, Lee W, Phillips GB, Yu H, Adler M, Whitlow M, Ho E, Lentz D, Polokoff MA, Subramanyam B, Wu JM, Zhu D, Feldman RI, Arnaiz DO, Bioorg Med Chem Lett. 2007 Jul 15;17(14):3814-8. Epub 2007 Apr 27. PMID:17531483
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