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2har

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[[Image:2har.gif|left|200px]]
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{{STRUCTURE_2har| PDB=2har | SCENE= }}
{{STRUCTURE_2har| PDB=2har | SCENE= }}
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'''Crystal structure of VDR LBD in complex with 2 alpha-(3-hydroxy-1-propoxy) calcitriol'''
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===Crystal structure of VDR LBD in complex with 2 alpha-(3-hydroxy-1-propoxy) calcitriol===
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==Overview==
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The crystal structure of the vitamin D receptor (VDR) in complex with 1 alpha,25(OH)2D3 revealed the presence of several water molecules near the A-ring linking the ligand C-2 position to the protein surface. Here, we report the crystal structures of the human VDR ligand binding domain bound to selected C-2 alpha substituted analogues, namely, methyl, propyl, propoxy, hydroxypropyl, and hydroxypropoxy. These specific replacements do not modify the structure of the protein or the ligand, but with the exception of the methyl substituent, all analogues affect the presence and/or the location of the above water molecules. The integrity of the channel interactions and specific C-2 alpha analogue directed additional interactions correlate with the binding affinity of the ligands. In contrast, the resulting loss or gain of H-bonds does not reflect the magnitude of HL60 cell differentiation. Our overall findings highlight a rational approach to the design of more potent ligands by building in features revealed in the crystal structures.
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The line below this paragraph, {{ABSTRACT_PUBMED_16913708}}, adds the Publication Abstract to the page
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(as it appears on PubMed at http://www.pubmed.gov), where 16913708 is the PubMed ID number.
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{{ABSTRACT_PUBMED_16913708}}
==About this Structure==
==About this Structure==
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[[Category: Rochel, N.]]
[[Category: Rochel, N.]]
[[Category: Alpha helical sandwich]]
[[Category: Alpha helical sandwich]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 06:03:57 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 29 10:04:44 2008''

Revision as of 07:04, 29 July 2008

Image:2har.png

Template:STRUCTURE 2har

Crystal structure of VDR LBD in complex with 2 alpha-(3-hydroxy-1-propoxy) calcitriol

Template:ABSTRACT PUBMED 16913708

About this Structure

2HAR is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Probing a water channel near the A-ring of receptor-bound 1 alpha,25-dihydroxyvitamin D3 with selected 2 alpha-substituted analogues., Hourai S, Fujishima T, Kittaka A, Suhara Y, Takayama H, Rochel N, Moras D, J Med Chem. 2006 Aug 24;49(17):5199-205. PMID:16913708

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