A molecular mechanics study of spermine complexation to DNA: A new model for spermine-poly(dG-dC) binding

I. S. Haworth; A. Rodger; W. G. Richards

doi:10.1098/rspb.1991.0058

A molecular mechanics study of spermine complexation to DNA: A new model for spermine-poly(dG-dC) binding

I. S. Haworth^*, A. Rodger, W. G. Richards

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

43 Citations (Scopus)

Abstract

Molecular mechanics calculations of the binding of spermine to a number of solvated DNA helices have led to the development of a new model for spermine complexation. The structural details of the complexes formed with d(GCGCGCGCGC)₂ and d(ATATATATAT)₂ decamers allowed a rationalization of the observed experimental differences for binding to these two helices. For d(ATATATATAT)₂ - was concluded that spermine remains in a cross-major groove binding site. Conversely, for d(GCGCGCGCGC)₂ spermine reorientation via specific ligand-base-pair hydrogen-bond formation allows complexation along the major groove. The solvent plays an important role in differentiating the two binding modes. A mechanism of spermine complexation to natural DNA is postulated from these results. Past experimental data are also considered in the context of the new model.

Original language	English
Pages (from-to)	107-116
Number of pages	10
Journal	Proceedings of the Royal Society B: Biological Sciences
Volume	244
Issue number	1310
DOIs	https://doi.org/10.1098/rspb.1991.0058
Publication status	Published - 1991
Externally published	Yes

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title = "A molecular mechanics study of spermine complexation to DNA: A new model for spermine-poly(dG-dC) binding",

abstract = "Molecular mechanics calculations of the binding of spermine to a number of solvated DNA helices have led to the development of a new model for spermine complexation. The structural details of the complexes formed with d(GCGCGCGCGC)2 and d(ATATATATAT)2 decamers allowed a rationalization of the observed experimental differences for binding to these two helices. For d(ATATATATAT)2 - was concluded that spermine remains in a cross-major groove binding site. Conversely, for d(GCGCGCGCGC)2 spermine reorientation via specific ligand-base-pair hydrogen-bond formation allows complexation along the major groove. The solvent plays an important role in differentiating the two binding modes. A mechanism of spermine complexation to natural DNA is postulated from these results. Past experimental data are also considered in the context of the new model.",

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year = "1991",

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T1 - A molecular mechanics study of spermine complexation to DNA

T2 - A new model for spermine-poly(dG-dC) binding

AU - Haworth, I. S.

AU - Rodger, A.

AU - Richards, W. G.

PY - 1991

Y1 - 1991

N2 - Molecular mechanics calculations of the binding of spermine to a number of solvated DNA helices have led to the development of a new model for spermine complexation. The structural details of the complexes formed with d(GCGCGCGCGC)2 and d(ATATATATAT)2 decamers allowed a rationalization of the observed experimental differences for binding to these two helices. For d(ATATATATAT)2 - was concluded that spermine remains in a cross-major groove binding site. Conversely, for d(GCGCGCGCGC)2 spermine reorientation via specific ligand-base-pair hydrogen-bond formation allows complexation along the major groove. The solvent plays an important role in differentiating the two binding modes. A mechanism of spermine complexation to natural DNA is postulated from these results. Past experimental data are also considered in the context of the new model.

AB - Molecular mechanics calculations of the binding of spermine to a number of solvated DNA helices have led to the development of a new model for spermine complexation. The structural details of the complexes formed with d(GCGCGCGCGC)2 and d(ATATATATAT)2 decamers allowed a rationalization of the observed experimental differences for binding to these two helices. For d(ATATATATAT)2 - was concluded that spermine remains in a cross-major groove binding site. Conversely, for d(GCGCGCGCGC)2 spermine reorientation via specific ligand-base-pair hydrogen-bond formation allows complexation along the major groove. The solvent plays an important role in differentiating the two binding modes. A mechanism of spermine complexation to natural DNA is postulated from these results. Past experimental data are also considered in the context of the new model.

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DO - 10.1098/rspb.1991.0058

M3 - Article

AN - SCOPUS:0025805930

SN - 0962-8452

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SP - 107

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JO - Proceedings of the Royal Society B: Biological Sciences

JF - Proceedings of the Royal Society B: Biological Sciences

IS - 1310

ER -

A molecular mechanics study of spermine complexation to DNA: A new model for spermine-poly(dG-dC) binding

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