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2by4

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''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Tue Oct 30 13:01:26 2007''
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''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Tue Oct 30 16:51:50 2007''

Revision as of 14:47, 30 October 2007

Image:2by4.gif

2by4, resolution 3.30Å

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SR CA(2+)-ATPASE IN THE HNE2 STATE COMPLEXED WITH THE THAPSIGARGIN DERIVATIVE BOC-12ADT.

Overview

An analysis of the binding of the, 8-O-N-tert-butoxycarbonyl-12-aminododecanoyl derivative of, 8-O-debutanoylthapsigargin to the target molecule, the SERCA pump, has, revealed the importance of the length and flexibility of the side chain, attached to O-8. Based on the analysis a series of analogues to the, 2-unsubstituted analogue trilobolide has been constructed and shown to be, equipotent with thapsigargin as SERCA inhibitors. Only the, 12-Boc-aminododecaonoyl derivative, however, was found to be apoptotic.

About this Structure

2BY4 is a [Single protein] structure of sequence from [Oryctolagus cuniculus] with MG, NA, AD4 and ACP as [ligands]. Active as [Calcium-transporting ATPase], with EC number [3.6.3.8]. Structure known Active Site: AC1. Full crystallographic information is available from [OCA].

Reference

Natural products as starting materials for development of second-generation SERCA inhibitors targeted towards prostate cancer cells., Sohoel H, Jensen AM, Moller JV, Nissen P, Denmeade SR, Isaacs JT, Olsen CE, Christensen SB, Bioorg Med Chem. 2006 Apr 15;14(8):2810-5. Epub 2006 Jan 10. PMID:16412648

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