Molecular dynamics simulations of hapten binding to structural models of 2-phenyloxazolone antibodies

Anna-Marja Hoffren (Corresponding Author), Liisa Holm, Leif Laaksonen, Tuula Teeri, Olle Teleman

Research output: Contribution to journalArticleScientificpeer-review

6 Citations (Scopus)

Abstract

Structural models of an anti-2-phenyloxazolone (Ox1) idiotype and its high-affinity variant NQ22/18.7 were constructed by computer-aided molecular modeling using known structures of highly homologous immunoglobulins as templates. Hapten binding was studied by manual docking of the hapten into the Ox1 idiotype model and into the high-affinity variant NQ22/18.7. The position and orientation of the hapten were refined by molecular dynamics simulations. The stochastic boundary molecular dynamics method was used to study the detailed structural and dynamic properties of the hapten binding site and the effects of solvent on these properties. Hapten binding is predicted to differ slightly in these two antibody-hapten complexes. The modeled structures of the idiotype Ox1 antibody and its variant are in good agreement with the experimentally determined structure of a related anti-2-phenyloxazolone antibody, NQ10/12.5.
Original languageEnglish
Pages (from-to)82-92
Number of pages11
JournalImmunoMethods
Volume1
Issue number2
DOIs
Publication statusPublished - 1992
MoE publication typeA1 Journal article-refereed

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Haptens
Molecular dynamics
Antibodies
Computer simulation
Molecular modeling
2-phenyloxazolone
Immunoglobulins
Binding Sites

Cite this

Hoffren, Anna-Marja ; Holm, Liisa ; Laaksonen, Leif ; Teeri, Tuula ; Teleman, Olle. / Molecular dynamics simulations of hapten binding to structural models of 2-phenyloxazolone antibodies. In: ImmunoMethods. 1992 ; Vol. 1, No. 2. pp. 82-92.
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Molecular dynamics simulations of hapten binding to structural models of 2-phenyloxazolone antibodies. / Hoffren, Anna-Marja (Corresponding Author); Holm, Liisa; Laaksonen, Leif; Teeri, Tuula; Teleman, Olle.

In: ImmunoMethods, Vol. 1, No. 2, 1992, p. 82-92.

Research output: Contribution to journalArticleScientificpeer-review

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AU - Holm, Liisa

AU - Laaksonen, Leif

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AU - Teleman, Olle

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AB - Structural models of an anti-2-phenyloxazolone (Ox1) idiotype and its high-affinity variant NQ22/18.7 were constructed by computer-aided molecular modeling using known structures of highly homologous immunoglobulins as templates. Hapten binding was studied by manual docking of the hapten into the Ox1 idiotype model and into the high-affinity variant NQ22/18.7. The position and orientation of the hapten were refined by molecular dynamics simulations. The stochastic boundary molecular dynamics method was used to study the detailed structural and dynamic properties of the hapten binding site and the effects of solvent on these properties. Hapten binding is predicted to differ slightly in these two antibody-hapten complexes. The modeled structures of the idiotype Ox1 antibody and its variant are in good agreement with the experimentally determined structure of a related anti-2-phenyloxazolone antibody, NQ10/12.5.

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