A short update on the structure of drug binding sites on neurotransmitter transporters

Background The dopamine (DAT), noradrenalin (NET) and serotonin (SERT) transporters are molecular targets for different classes of psychotropic drugs. Cocaine and the SSRI (S)-citalopram block neurotransmitter reuptake competitively, but while cocaine is a non-selective reuptake inhibitor, (S)-cital...
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Autor*in:	Gabrielsen, Mari [verfasserIn] Sylte, Ingebrigt Dahl, Svein G Ravna, Aina W

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2011

Schlagwörter:	Cocaine Binding Pocket Pathological Gambling Ramachandran Plot Ligand Binding Pocket

Anmerkung:	© Ravna et al; licensee BioMed Central Ltd. 2011

Übergeordnetes Werk:	Enthalten in: BMC Research Notes - London, 2008, 4(2011), 1 vom: 22. Dez.
Übergeordnetes Werk:	volume:4 ; year:2011 ; number:1 ; day:22 ; month:12

Links:	Volltext

DOI / URN:	10.1186/1756-0500-4-559

Katalog-ID:	SPR030276209

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245	1	2	\|a A short update on the structure of drug binding sites on neurotransmitter transporters
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520			\|a Background The dopamine (DAT), noradrenalin (NET) and serotonin (SERT) transporters are molecular targets for different classes of psychotropic drugs. Cocaine and the SSRI (S)-citalopram block neurotransmitter reuptake competitively, but while cocaine is a non-selective reuptake inhibitor, (S)-citalopram is a selective SERT inhibitor. Findings Here we present comparisons of the binding sites and the electrostatic potential surfaces (EPS) of DAT, NET and SERT homology models based on two different $ LeuT_{Aa} $ templates; with a substrate (leucine) in an occluded conformation (PDB id 2a65), and with an inhibitor (tryptophan) in an open-to-out conformation (PDB id 3f3a). In the occluded homology models, two conserved aromatic amino acids (tyrosine and phenylalanine) formed a gate between the putative binding pockets, and this contact was interrupted in the open to out conformation. The EPS of DAT and NET were generally negative in the vestibular area, whereas the EPS of the vestibular area of SERT was more neutral. Conclusions The findings presented here contribute as an update on the structure of the binding sites of DAT, NET and SERT. The updated models, which have larger ligand binding site areas than models based on other templates, may serve as improved tools for virtual ligand screening.
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allfields	10.1186/1756-0500-4-559 doi (DE-627)SPR030276209 (SPR)1756-0500-4-559-e DE-627 ger DE-627 rakwb eng Gabrielsen, Mari verfasserin aut A short update on the structure of drug binding sites on neurotransmitter transporters 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Ravna et al; licensee BioMed Central Ltd. 2011 Background The dopamine (DAT), noradrenalin (NET) and serotonin (SERT) transporters are molecular targets for different classes of psychotropic drugs. Cocaine and the SSRI (S)-citalopram block neurotransmitter reuptake competitively, but while cocaine is a non-selective reuptake inhibitor, (S)-citalopram is a selective SERT inhibitor. Findings Here we present comparisons of the binding sites and the electrostatic potential surfaces (EPS) of DAT, NET and SERT homology models based on two different $ LeuT_{Aa} $ templates; with a substrate (leucine) in an occluded conformation (PDB id 2a65), and with an inhibitor (tryptophan) in an open-to-out conformation (PDB id 3f3a). In the occluded homology models, two conserved aromatic amino acids (tyrosine and phenylalanine) formed a gate between the putative binding pockets, and this contact was interrupted in the open to out conformation. The EPS of DAT and NET were generally negative in the vestibular area, whereas the EPS of the vestibular area of SERT was more neutral. Conclusions The findings presented here contribute as an update on the structure of the binding sites of DAT, NET and SERT. The updated models, which have larger ligand binding site areas than models based on other templates, may serve as improved tools for virtual ligand screening. Cocaine (dpeaa)DE-He213 Binding Pocket (dpeaa)DE-He213 Pathological Gambling (dpeaa)DE-He213 Ramachandran Plot (dpeaa)DE-He213 Ligand Binding Pocket (dpeaa)DE-He213 Sylte, Ingebrigt aut Dahl, Svein G aut Ravna, Aina W aut Enthalten in BMC Research Notes London, 2008 4(2011), 1 vom: 22. Dez. (DE-627)559431805 (DE-600)2413336-X 1756-0500 nnns volume:4 year:2011 number:1 day:22 month:12 https://dx.doi.org/10.1186/1756-0500-4-559 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 4 2011 1 22 12
spelling	10.1186/1756-0500-4-559 doi (DE-627)SPR030276209 (SPR)1756-0500-4-559-e DE-627 ger DE-627 rakwb eng Gabrielsen, Mari verfasserin aut A short update on the structure of drug binding sites on neurotransmitter transporters 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Ravna et al; licensee BioMed Central Ltd. 2011 Background The dopamine (DAT), noradrenalin (NET) and serotonin (SERT) transporters are molecular targets for different classes of psychotropic drugs. Cocaine and the SSRI (S)-citalopram block neurotransmitter reuptake competitively, but while cocaine is a non-selective reuptake inhibitor, (S)-citalopram is a selective SERT inhibitor. Findings Here we present comparisons of the binding sites and the electrostatic potential surfaces (EPS) of DAT, NET and SERT homology models based on two different $ LeuT_{Aa} $ templates; with a substrate (leucine) in an occluded conformation (PDB id 2a65), and with an inhibitor (tryptophan) in an open-to-out conformation (PDB id 3f3a). In the occluded homology models, two conserved aromatic amino acids (tyrosine and phenylalanine) formed a gate between the putative binding pockets, and this contact was interrupted in the open to out conformation. The EPS of DAT and NET were generally negative in the vestibular area, whereas the EPS of the vestibular area of SERT was more neutral. Conclusions The findings presented here contribute as an update on the structure of the binding sites of DAT, NET and SERT. The updated models, which have larger ligand binding site areas than models based on other templates, may serve as improved tools for virtual ligand screening. Cocaine (dpeaa)DE-He213 Binding Pocket (dpeaa)DE-He213 Pathological Gambling (dpeaa)DE-He213 Ramachandran Plot (dpeaa)DE-He213 Ligand Binding Pocket (dpeaa)DE-He213 Sylte, Ingebrigt aut Dahl, Svein G aut Ravna, Aina W aut Enthalten in BMC Research Notes London, 2008 4(2011), 1 vom: 22. Dez. (DE-627)559431805 (DE-600)2413336-X 1756-0500 nnns volume:4 year:2011 number:1 day:22 month:12 https://dx.doi.org/10.1186/1756-0500-4-559 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 4 2011 1 22 12
allfields_unstemmed	10.1186/1756-0500-4-559 doi (DE-627)SPR030276209 (SPR)1756-0500-4-559-e DE-627 ger DE-627 rakwb eng Gabrielsen, Mari verfasserin aut A short update on the structure of drug binding sites on neurotransmitter transporters 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Ravna et al; licensee BioMed Central Ltd. 2011 Background The dopamine (DAT), noradrenalin (NET) and serotonin (SERT) transporters are molecular targets for different classes of psychotropic drugs. Cocaine and the SSRI (S)-citalopram block neurotransmitter reuptake competitively, but while cocaine is a non-selective reuptake inhibitor, (S)-citalopram is a selective SERT inhibitor. Findings Here we present comparisons of the binding sites and the electrostatic potential surfaces (EPS) of DAT, NET and SERT homology models based on two different $ LeuT_{Aa} $ templates; with a substrate (leucine) in an occluded conformation (PDB id 2a65), and with an inhibitor (tryptophan) in an open-to-out conformation (PDB id 3f3a). In the occluded homology models, two conserved aromatic amino acids (tyrosine and phenylalanine) formed a gate between the putative binding pockets, and this contact was interrupted in the open to out conformation. The EPS of DAT and NET were generally negative in the vestibular area, whereas the EPS of the vestibular area of SERT was more neutral. Conclusions The findings presented here contribute as an update on the structure of the binding sites of DAT, NET and SERT. The updated models, which have larger ligand binding site areas than models based on other templates, may serve as improved tools for virtual ligand screening. Cocaine (dpeaa)DE-He213 Binding Pocket (dpeaa)DE-He213 Pathological Gambling (dpeaa)DE-He213 Ramachandran Plot (dpeaa)DE-He213 Ligand Binding Pocket (dpeaa)DE-He213 Sylte, Ingebrigt aut Dahl, Svein G aut Ravna, Aina W aut Enthalten in BMC Research Notes London, 2008 4(2011), 1 vom: 22. Dez. (DE-627)559431805 (DE-600)2413336-X 1756-0500 nnns volume:4 year:2011 number:1 day:22 month:12 https://dx.doi.org/10.1186/1756-0500-4-559 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 4 2011 1 22 12
allfieldsGer	10.1186/1756-0500-4-559 doi (DE-627)SPR030276209 (SPR)1756-0500-4-559-e DE-627 ger DE-627 rakwb eng Gabrielsen, Mari verfasserin aut A short update on the structure of drug binding sites on neurotransmitter transporters 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Ravna et al; licensee BioMed Central Ltd. 2011 Background The dopamine (DAT), noradrenalin (NET) and serotonin (SERT) transporters are molecular targets for different classes of psychotropic drugs. Cocaine and the SSRI (S)-citalopram block neurotransmitter reuptake competitively, but while cocaine is a non-selective reuptake inhibitor, (S)-citalopram is a selective SERT inhibitor. Findings Here we present comparisons of the binding sites and the electrostatic potential surfaces (EPS) of DAT, NET and SERT homology models based on two different $ LeuT_{Aa} $ templates; with a substrate (leucine) in an occluded conformation (PDB id 2a65), and with an inhibitor (tryptophan) in an open-to-out conformation (PDB id 3f3a). In the occluded homology models, two conserved aromatic amino acids (tyrosine and phenylalanine) formed a gate between the putative binding pockets, and this contact was interrupted in the open to out conformation. The EPS of DAT and NET were generally negative in the vestibular area, whereas the EPS of the vestibular area of SERT was more neutral. Conclusions The findings presented here contribute as an update on the structure of the binding sites of DAT, NET and SERT. The updated models, which have larger ligand binding site areas than models based on other templates, may serve as improved tools for virtual ligand screening. Cocaine (dpeaa)DE-He213 Binding Pocket (dpeaa)DE-He213 Pathological Gambling (dpeaa)DE-He213 Ramachandran Plot (dpeaa)DE-He213 Ligand Binding Pocket (dpeaa)DE-He213 Sylte, Ingebrigt aut Dahl, Svein G aut Ravna, Aina W aut Enthalten in BMC Research Notes London, 2008 4(2011), 1 vom: 22. Dez. (DE-627)559431805 (DE-600)2413336-X 1756-0500 nnns volume:4 year:2011 number:1 day:22 month:12 https://dx.doi.org/10.1186/1756-0500-4-559 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 4 2011 1 22 12
allfieldsSound	10.1186/1756-0500-4-559 doi (DE-627)SPR030276209 (SPR)1756-0500-4-559-e DE-627 ger DE-627 rakwb eng Gabrielsen, Mari verfasserin aut A short update on the structure of drug binding sites on neurotransmitter transporters 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Ravna et al; licensee BioMed Central Ltd. 2011 Background The dopamine (DAT), noradrenalin (NET) and serotonin (SERT) transporters are molecular targets for different classes of psychotropic drugs. Cocaine and the SSRI (S)-citalopram block neurotransmitter reuptake competitively, but while cocaine is a non-selective reuptake inhibitor, (S)-citalopram is a selective SERT inhibitor. Findings Here we present comparisons of the binding sites and the electrostatic potential surfaces (EPS) of DAT, NET and SERT homology models based on two different $ LeuT_{Aa} $ templates; with a substrate (leucine) in an occluded conformation (PDB id 2a65), and with an inhibitor (tryptophan) in an open-to-out conformation (PDB id 3f3a). In the occluded homology models, two conserved aromatic amino acids (tyrosine and phenylalanine) formed a gate between the putative binding pockets, and this contact was interrupted in the open to out conformation. The EPS of DAT and NET were generally negative in the vestibular area, whereas the EPS of the vestibular area of SERT was more neutral. Conclusions The findings presented here contribute as an update on the structure of the binding sites of DAT, NET and SERT. The updated models, which have larger ligand binding site areas than models based on other templates, may serve as improved tools for virtual ligand screening. Cocaine (dpeaa)DE-He213 Binding Pocket (dpeaa)DE-He213 Pathological Gambling (dpeaa)DE-He213 Ramachandran Plot (dpeaa)DE-He213 Ligand Binding Pocket (dpeaa)DE-He213 Sylte, Ingebrigt aut Dahl, Svein G aut Ravna, Aina W aut Enthalten in BMC Research Notes London, 2008 4(2011), 1 vom: 22. Dez. (DE-627)559431805 (DE-600)2413336-X 1756-0500 nnns volume:4 year:2011 number:1 day:22 month:12 https://dx.doi.org/10.1186/1756-0500-4-559 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 4 2011 1 22 12
language	English
source	Enthalten in BMC Research Notes 4(2011), 1 vom: 22. Dez. volume:4 year:2011 number:1 day:22 month:12
sourceStr	Enthalten in BMC Research Notes 4(2011), 1 vom: 22. Dez. volume:4 year:2011 number:1 day:22 month:12
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Cocaine Binding Pocket Pathological Gambling Ramachandran Plot Ligand Binding Pocket
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container_title	BMC Research Notes
authorswithroles_txt_mv	Gabrielsen, Mari @@aut@@ Sylte, Ingebrigt @@aut@@ Dahl, Svein G @@aut@@ Ravna, Aina W @@aut@@
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Cocaine and the SSRI (S)-citalopram block neurotransmitter reuptake competitively, but while cocaine is a non-selective reuptake inhibitor, (S)-citalopram is a selective SERT inhibitor. Findings Here we present comparisons of the binding sites and the electrostatic potential surfaces (EPS) of DAT, NET and SERT homology models based on two different $ LeuT_{Aa} $ templates; with a substrate (leucine) in an occluded conformation (PDB id 2a65), and with an inhibitor (tryptophan) in an open-to-out conformation (PDB id 3f3a). In the occluded homology models, two conserved aromatic amino acids (tyrosine and phenylalanine) formed a gate between the putative binding pockets, and this contact was interrupted in the open to out conformation. The EPS of DAT and NET were generally negative in the vestibular area, whereas the EPS of the vestibular area of SERT was more neutral. 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author	Gabrielsen, Mari
spellingShingle	Gabrielsen, Mari misc Cocaine misc Binding Pocket misc Pathological Gambling misc Ramachandran Plot misc Ligand Binding Pocket A short update on the structure of drug binding sites on neurotransmitter transporters
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topic_title	A short update on the structure of drug binding sites on neurotransmitter transporters Cocaine (dpeaa)DE-He213 Binding Pocket (dpeaa)DE-He213 Pathological Gambling (dpeaa)DE-He213 Ramachandran Plot (dpeaa)DE-He213 Ligand Binding Pocket (dpeaa)DE-He213
topic	misc Cocaine misc Binding Pocket misc Pathological Gambling misc Ramachandran Plot misc Ligand Binding Pocket
topic_unstemmed	misc Cocaine misc Binding Pocket misc Pathological Gambling misc Ramachandran Plot misc Ligand Binding Pocket
topic_browse	misc Cocaine misc Binding Pocket misc Pathological Gambling misc Ramachandran Plot misc Ligand Binding Pocket
format_facet	Elektronische Aufsätze Aufsätze Elektronische Ressource
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title	A short update on the structure of drug binding sites on neurotransmitter transporters
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title_full	A short update on the structure of drug binding sites on neurotransmitter transporters
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author_browse	Gabrielsen, Mari Sylte, Ingebrigt Dahl, Svein G Ravna, Aina W
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author-letter	Gabrielsen, Mari
doi_str_mv	10.1186/1756-0500-4-559
title_sort	short update on the structure of drug binding sites on neurotransmitter transporters
title_auth	A short update on the structure of drug binding sites on neurotransmitter transporters
abstract	Background The dopamine (DAT), noradrenalin (NET) and serotonin (SERT) transporters are molecular targets for different classes of psychotropic drugs. Cocaine and the SSRI (S)-citalopram block neurotransmitter reuptake competitively, but while cocaine is a non-selective reuptake inhibitor, (S)-citalopram is a selective SERT inhibitor. Findings Here we present comparisons of the binding sites and the electrostatic potential surfaces (EPS) of DAT, NET and SERT homology models based on two different $ LeuT_{Aa} $ templates; with a substrate (leucine) in an occluded conformation (PDB id 2a65), and with an inhibitor (tryptophan) in an open-to-out conformation (PDB id 3f3a). In the occluded homology models, two conserved aromatic amino acids (tyrosine and phenylalanine) formed a gate between the putative binding pockets, and this contact was interrupted in the open to out conformation. The EPS of DAT and NET were generally negative in the vestibular area, whereas the EPS of the vestibular area of SERT was more neutral. Conclusions The findings presented here contribute as an update on the structure of the binding sites of DAT, NET and SERT. The updated models, which have larger ligand binding site areas than models based on other templates, may serve as improved tools for virtual ligand screening. © Ravna et al; licensee BioMed Central Ltd. 2011
abstractGer	Background The dopamine (DAT), noradrenalin (NET) and serotonin (SERT) transporters are molecular targets for different classes of psychotropic drugs. Cocaine and the SSRI (S)-citalopram block neurotransmitter reuptake competitively, but while cocaine is a non-selective reuptake inhibitor, (S)-citalopram is a selective SERT inhibitor. Findings Here we present comparisons of the binding sites and the electrostatic potential surfaces (EPS) of DAT, NET and SERT homology models based on two different $ LeuT_{Aa} $ templates; with a substrate (leucine) in an occluded conformation (PDB id 2a65), and with an inhibitor (tryptophan) in an open-to-out conformation (PDB id 3f3a). In the occluded homology models, two conserved aromatic amino acids (tyrosine and phenylalanine) formed a gate between the putative binding pockets, and this contact was interrupted in the open to out conformation. The EPS of DAT and NET were generally negative in the vestibular area, whereas the EPS of the vestibular area of SERT was more neutral. Conclusions The findings presented here contribute as an update on the structure of the binding sites of DAT, NET and SERT. The updated models, which have larger ligand binding site areas than models based on other templates, may serve as improved tools for virtual ligand screening. © Ravna et al; licensee BioMed Central Ltd. 2011
abstract_unstemmed	Background The dopamine (DAT), noradrenalin (NET) and serotonin (SERT) transporters are molecular targets for different classes of psychotropic drugs. Cocaine and the SSRI (S)-citalopram block neurotransmitter reuptake competitively, but while cocaine is a non-selective reuptake inhibitor, (S)-citalopram is a selective SERT inhibitor. Findings Here we present comparisons of the binding sites and the electrostatic potential surfaces (EPS) of DAT, NET and SERT homology models based on two different $ LeuT_{Aa} $ templates; with a substrate (leucine) in an occluded conformation (PDB id 2a65), and with an inhibitor (tryptophan) in an open-to-out conformation (PDB id 3f3a). In the occluded homology models, two conserved aromatic amino acids (tyrosine and phenylalanine) formed a gate between the putative binding pockets, and this contact was interrupted in the open to out conformation. The EPS of DAT and NET were generally negative in the vestibular area, whereas the EPS of the vestibular area of SERT was more neutral. Conclusions The findings presented here contribute as an update on the structure of the binding sites of DAT, NET and SERT. The updated models, which have larger ligand binding site areas than models based on other templates, may serve as improved tools for virtual ligand screening. © Ravna et al; licensee BioMed Central Ltd. 2011
collection_details	GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700
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title_short	A short update on the structure of drug binding sites on neurotransmitter transporters
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author2	Sylte, Ingebrigt Dahl, Svein G Ravna, Aina W
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A short update on the structure of drug binding sites on neurotransmitter transporters

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