| pubmed-article:17436258 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:17436258 | lifeskim:mentions | umls-concept:C1564132 | lld:lifeskim |
| pubmed-article:17436258 | lifeskim:mentions | umls-concept:C2717775 | lld:lifeskim |
| pubmed-article:17436258 | lifeskim:mentions | umls-concept:C0597484 | lld:lifeskim |
| pubmed-article:17436258 | lifeskim:mentions | umls-concept:C0851827 | lld:lifeskim |
| pubmed-article:17436258 | lifeskim:mentions | umls-concept:C1701901 | lld:lifeskim |
| pubmed-article:17436258 | pubmed:issue | 6 | lld:pubmed |
| pubmed-article:17436258 | pubmed:dateCreated | 2007-6-11 | lld:pubmed |
| pubmed-article:17436258 | pubmed:abstractText | We have performed molecular dynamics simulations of a homology model of the human serotonin transporter (hSERT) in a membrane environment and in complex with either the natural substrate 5-HT or the selective serotonin reuptake inhibitor escitalopram. We have also included a transporter homologue, the Aquifex aeolicus leucine transporter (LeuT), in our study to evaluate the applicability of a simple and computationally attractive membrane system. Fluctuations in LeuT extracted from simulations are in good agreement with crystallographic B factors. Furthermore, key interactions identified in the X-ray structure of LeuT are maintained throughout the simulations indicating that our simple membrane system is suitable for studying the transmembrane protein hSERT in complex with 5-HT or escitalopram. For these transporter complexes, only relatively small fluctuations are observed in the ligand-binding cleft. Specific interactions responsible for ligand recognition, are identified in the hSERT-5HT and hSERT-escitalopram complexes. Our findings are in good agreement with predictions from mutagenesis studies. | lld:pubmed |
| pubmed-article:17436258 | pubmed:language | eng | lld:pubmed |
| pubmed-article:17436258 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:17436258 | pubmed:citationSubset | IM | lld:pubmed |
| pubmed-article:17436258 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:17436258 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
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| pubmed-article:17436258 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
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| pubmed-article:17436258 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:17436258 | pubmed:status | MEDLINE | lld:pubmed |
| pubmed-article:17436258 | pubmed:month | Jun | lld:pubmed |
| pubmed-article:17436258 | pubmed:issn | 1860-7187 | lld:pubmed |
| pubmed-article:17436258 | pubmed:author | pubmed-author:TagmoseLenaL | lld:pubmed |
| pubmed-article:17436258 | pubmed:author | pubmed-author:PetersGünther... | lld:pubmed |
| pubmed-article:17436258 | pubmed:author | pubmed-author:JørgensenAnne... | lld:pubmed |
| pubmed-article:17436258 | pubmed:author | pubmed-author:BøgesøKlaus... | lld:pubmed |
| pubmed-article:17436258 | pubmed:author | pubmed-author:JørgensenAnne... | lld:pubmed |
| pubmed-article:17436258 | pubmed:issnType | Electronic | lld:pubmed |
| pubmed-article:17436258 | pubmed:volume | 2 | lld:pubmed |
| pubmed-article:17436258 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:17436258 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:17436258 | pubmed:pagination | 827-40 | lld:pubmed |
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| pubmed-article:17436258 | pubmed:meshHeading | pubmed-meshheading:17436258... | lld:pubmed |
| pubmed-article:17436258 | pubmed:meshHeading | pubmed-meshheading:17436258... | lld:pubmed |
| pubmed-article:17436258 | pubmed:meshHeading | pubmed-meshheading:17436258... | lld:pubmed |
| pubmed-article:17436258 | pubmed:meshHeading | pubmed-meshheading:17436258... | lld:pubmed |
| pubmed-article:17436258 | pubmed:year | 2007 | lld:pubmed |
| pubmed-article:17436258 | pubmed:articleTitle | Molecular dynamics simulations of Na+/Cl(-)-dependent neurotransmitter transporters in a membrane-aqueous system. | lld:pubmed |
| pubmed-article:17436258 | pubmed:affiliation | MEMPHYS-Center for Biomembrane Physics, Department of Chemistry, Technical University of Denmark, Building 206, 2800 Kgs. Lyngby, Denmark. | lld:pubmed |
| pubmed-article:17436258 | pubmed:publicationType | Journal Article | lld:pubmed |
| pubmed-article:17436258 | pubmed:publicationType | Research Support, Non-U.S. Gov't | lld:pubmed |
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