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Simulation of homology models for the extracellular domains (ECD) of ErbB3, ErbB4 and the ErbB2-ErbB3 complex in their active conformations.
BIOPHYM, Macromolecular Physics Department, Instituto de Estructura de la Materia, CSIC, Serrano 113 bis, 28006, Madrid, Spain .
BIOPHYM, Macromolecular Physics Department, Instituto de Estructura de la Materia, CSIC, Serrano 113 bis, 28006, Madrid, Spain .
BIOPHYM, Macromolecular Physics Department, Instituto de Estructura de la Materia, CSIC, Serrano 113 bis, 28006, Madrid, Spain .
BIOPHYM, Macromolecular Physics Department, Instituto de Estructura de la Materia, CSIC, Serrano 113 bis, 28006, Madrid, Spain .
2013 (Engelska)Ingår i: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 19, nr 2, s. 931-941Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Epidermal growth factor receptors (EGFR) are associated with a number of biological processes and are becoming increasingly recognized as important therapeutic targets against cancer. In this work, we provide models based on homology for the extracellular domains (ECD) of ErbB3 and ErbB4 in their active conformations, including a Heregulin ligand, followed by further refinement of the models by molecular dynamics simulations at atomistic scale. We compare the results with a model built for ErbB2 based on crystallographic information and analyze the common features observed among members of the family, namely, the periscope movement of the dimerization arm and the hinge displacement of domain IV. Finally, we refine a model for the interaction of the ECDs corresponding to a ErbB2-ErbB3 heterodimer, which is widely recognized to have a high impact in cancer development.

Ort, förlag, år, upplaga, sidor
2013. Vol. 19, nr 2, s. 931-941
Nationell ämneskategori
Biofysik
Identifikatorer
URN: urn:nbn:se:liu:diva-128266DOI: 10.1007/s00894-012-1613-yPubMedID: 23090500OAI: oai:DiVA.org:liu-128266DiVA, id: diva2:930475
Tillgänglig från: 2016-05-24 Skapad: 2016-05-24 Senast uppdaterad: 2017-11-30

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