1z8v
From Proteopedia
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'''The Structure of d(GGCCAATTGG) Complexed with Netropsin''' | '''The Structure of d(GGCCAATTGG) Complexed with Netropsin''' | ||
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==About this Structure== | ==About this Structure== | ||
| - | + | Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1Z8V OCA]. | |
==Reference== | ==Reference== | ||
Netropsin interactions in the minor groove of d(GGCCAATTGG) studied by a combination of resolution enhancement and ab initio calculations., Van Hecke K, Nam PC, Nguyen MT, Van Meervelt L, FEBS J. 2005 Jul;272(14):3531-41. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16008554 16008554] | Netropsin interactions in the minor groove of d(GGCCAATTGG) studied by a combination of resolution enhancement and ab initio calculations., Van Hecke K, Nam PC, Nguyen MT, Van Meervelt L, FEBS J. 2005 Jul;272(14):3531-41. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16008554 16008554] | ||
| - | [[Category: Protein complex]] | ||
[[Category: Hecke, K Van.]] | [[Category: Hecke, K Van.]] | ||
[[Category: Meervelt, L Van.]] | [[Category: Meervelt, L Van.]] | ||
[[Category: Nam, P C.]] | [[Category: Nam, P C.]] | ||
[[Category: Nguyen, M T.]] | [[Category: Nguyen, M T.]] | ||
| - | [[Category: | + | [[Category: B-dna double helix]] |
| - | [[Category: | + | [[Category: Base triplet]] |
| - | [[Category: | + | [[Category: Drug]] |
| - | [[Category: | + | [[Category: Minor groove binder]] |
| - | [[Category: | + | [[Category: Netropsin]] |
| - | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 17:19:28 2008'' | |
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | |
Revision as of 14:19, 3 May 2008
The Structure of d(GGCCAATTGG) Complexed with Netropsin
Overview
The structure of the complex between the minor groove binder netropsin and d(GGCCAATTGG) was determined via single-crystal X-ray techniques. The structure was refined to completion using refmac5.1.24, resulting in a residual R-factor of 20.0% (including 68 water molecules). Using crystal engineering and cryocooling techniques, the resolution could be enhanced to 1.75 A, resulting in an unambiguous determination of the drug conformation and orientation. As previously noticed, bifurcated hydrogen bonds are formed between the amide nitrogen atoms of the drug and the N3 and O2 atoms of A and T base pairs, respectively, clearly cataloging the structure to class I. As the bulky NH2 group on guanine was believed to prevent binding of the drug in the minor groove, the detailed nature of several of the amidinium and guanidinium end contacts were further investigated by ab initio quantum chemical methods.
About this Structure
Full crystallographic information is available from OCA.
Reference
Netropsin interactions in the minor groove of d(GGCCAATTGG) studied by a combination of resolution enhancement and ab initio calculations., Van Hecke K, Nam PC, Nguyen MT, Van Meervelt L, FEBS J. 2005 Jul;272(14):3531-41. PMID:16008554 Page seeded by OCA on Sat May 3 17:19:28 2008
