1jtl
From Proteopedia
(New page: 200px<br /><applet load="1jtl" size="450" color="white" frame="true" align="right" spinBox="true" caption="1jtl, resolution 1.85Å" /> '''The crystal structur...) |
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| - | [[Image:1jtl.gif|left|200px]]<br /><applet load="1jtl" size=" | + | [[Image:1jtl.gif|left|200px]]<br /><applet load="1jtl" size="350" color="white" frame="true" align="right" spinBox="true" |
caption="1jtl, resolution 1.85Å" /> | caption="1jtl, resolution 1.85Å" /> | ||
'''The crystal structure of d(GGCCAATTGG) Complexed with Distamycin'''<br /> | '''The crystal structure of d(GGCCAATTGG) Complexed with Distamycin'''<br /> | ||
==Overview== | ==Overview== | ||
| - | Single-crystal X-ray structure determinations of the complex between the | + | Single-crystal X-ray structure determinations of the complex between the minor-groove binder distamycin and d(GGCCAATTGG) reveal two 1 : 1 binding modes which differ in the orientation of the drug molecule in the minor groove. The two crystals were grown from different crystallization conditions and found to diffract to 2.38 and 1.85 A, respectively. The structures were refined to completion using SHELXL-93, resulting in a residual R factor of 20.30% for the 2.38-A resolution structure (including 46 water molecules) and 19.74% for the 1.85-A resolution structure (including 74 water molecules). In both orientations, bifurcated hydrogen bonds are formed between the amide nitrogen atoms of the drug and AT base pairs. With a binding site of at least five base pairs, close contacts between the terminal distamycin atoms and guanine amino groups are inevitable. The detailed nature of several of these interactions was further investigated by ab initio quantum chemical methods. |
==About this Structure== | ==About this Structure== | ||
| - | 1JTL is a [http://en.wikipedia.org/wiki/Protein_complex Protein complex] structure of sequences from [http://en.wikipedia.org/wiki/ ] with DMY as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http:// | + | 1JTL is a [http://en.wikipedia.org/wiki/Protein_complex Protein complex] structure of sequences from [http://en.wikipedia.org/wiki/ ] with <scene name='pdbligand=DMY:'>DMY</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1JTL OCA]. |
==Reference== | ==Reference== | ||
Two 1 : 1 binding modes for distamycin in the minor groove of d(GGCCAATTGG)., Uytterhoeven K, Sponer J, Van Meervelt L, Eur J Biochem. 2002 Jun;269(12):2868-77. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=12071949 12071949] | Two 1 : 1 binding modes for distamycin in the minor groove of d(GGCCAATTGG)., Uytterhoeven K, Sponer J, Van Meervelt L, Eur J Biochem. 2002 Jun;269(12):2868-77. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=12071949 12071949] | ||
[[Category: Protein complex]] | [[Category: Protein complex]] | ||
| - | [[Category: Meervelt, L | + | [[Category: Meervelt, L Van.]] |
[[Category: Uytterhoeven, K.]] | [[Category: Uytterhoeven, K.]] | ||
[[Category: DMY]] | [[Category: DMY]] | ||
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[[Category: minor groove binding]] | [[Category: minor groove binding]] | ||
| - | ''Page seeded by [http:// | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 13:26:34 2008'' |
Revision as of 11:26, 21 February 2008
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The crystal structure of d(GGCCAATTGG) Complexed with Distamycin
Overview
Single-crystal X-ray structure determinations of the complex between the minor-groove binder distamycin and d(GGCCAATTGG) reveal two 1 : 1 binding modes which differ in the orientation of the drug molecule in the minor groove. The two crystals were grown from different crystallization conditions and found to diffract to 2.38 and 1.85 A, respectively. The structures were refined to completion using SHELXL-93, resulting in a residual R factor of 20.30% for the 2.38-A resolution structure (including 46 water molecules) and 19.74% for the 1.85-A resolution structure (including 74 water molecules). In both orientations, bifurcated hydrogen bonds are formed between the amide nitrogen atoms of the drug and AT base pairs. With a binding site of at least five base pairs, close contacts between the terminal distamycin atoms and guanine amino groups are inevitable. The detailed nature of several of these interactions was further investigated by ab initio quantum chemical methods.
About this Structure
1JTL is a Protein complex structure of sequences from [1] with as ligand. Full crystallographic information is available from OCA.
Reference
Two 1 : 1 binding modes for distamycin in the minor groove of d(GGCCAATTGG)., Uytterhoeven K, Sponer J, Van Meervelt L, Eur J Biochem. 2002 Jun;269(12):2868-77. PMID:12071949
Page seeded by OCA on Thu Feb 21 13:26:34 2008
