(Q34396818)

English

Computational and biochemical docking of the irreversible cocaine analog RTI 82 directly demonstrates ligand positioning in the dopamine transporter central substrate-binding site

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Europe PubMed Central

PubMed publication ID

1 August 2017

Computational and biochemical docking of the irreversible cocaine analog RTI 82 directly demonstrates ligand positioning in the dopamine transporter central substrate-binding site (English)

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Europe PubMed Central

PubMed publication ID

1 August 2017

Amy Hauck Newman

8

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Amy Hauck Newman

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1 August 2017

author name string

Rejwi Acharya Dahal

1

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Europe PubMed Central

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1 August 2017

Akula Bala Pramod

2

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1 August 2017

Babita Sharma

3

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Europe PubMed Central

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1 August 2017

Danielle Krout

4

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Europe PubMed Central

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1 August 2017

James D Foster

5

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1 August 2017

Joo Hwan Cha

6

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1 August 2017

Jianjing Cao

7

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Europe PubMed Central

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1 August 2017

John R Lever

9

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1 August 2017

Roxanne A Vaughan

10

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1 August 2017

L Keith Henry

11

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1 August 2017

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31 August 2014

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1 August 2017

Journal of Biological Chemistry

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1 August 2017

289

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1 August 2017

43

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Europe PubMed Central

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1 August 2017

29712-29727

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Europe PubMed Central

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1 August 2017

describes a project that uses

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Europe PubMed Central

11 June 2022

https://www.ebi.ac.uk/europepmc/webservices/rest/PMC4207985/fullTextXML

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inferred from PubMed Central ID database lookup

GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

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The two Na+ sites in the human serotonin transporter play distinct roles in the ion coupling and electrogenicity of transport

1 reference

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Antagonist-induced conformational changes in dopamine transporter extracellular loop two involve residues in a potential salt bridge

1 reference

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Structural basis for action by diverse antidepressants on biogenic amine transporters

1 reference

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6 July 2018

X-ray structure of dopamine transporter elucidates antidepressant mechanism

1 reference

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The neurobiology of modafinil as an enhancer of cognitive performance and a potential treatment for substance use disorders

1 reference

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Small-molecule ligand docking into comparative models with Rosetta

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Relations between stimulation of mesolimbic dopamine and place conditioning in rats produced by cocaine or drugs that are tolerant to dopamine transporter conformational change

1 reference

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Nonclassical pharmacology of the dopamine transporter: atypical inhibitors, allosteric modulators, and partial substrates

1 reference

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1 reference

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6 July 2018

Insights from molecular dynamics: the binding site of cocaine in the dopamine transporter and permeation pathways of substrates in the leucine and dopamine transporters.

1 reference

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6 July 2018

Ion-controlled conformational dynamics in the outward-open transition from an occluded state of LeuT.

1 reference

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6 July 2018

Steric hindrance mutagenesis in the conserved extracellular vestibule impedes allosteric binding of antidepressants to the serotonin transporter

1 reference

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6 July 2018

R-modafinil (armodafinil): a unique dopamine uptake inhibitor and potential medication for psychostimulant abuse

1 reference

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6 July 2018

The solute carrier 6 family of transporters

1 reference

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6 July 2018

Structures of LeuT in bicelles define conformation and substrate binding in a membrane-like context

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

X-ray structures of LeuT in substrate-free outward-open and apo inward-open states

1 reference

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6 July 2018

Atomistic models of ion and solute transport by the sodium-dependent secondary active transporters.

1 reference

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6 July 2018

Unbiased simulations reveal the inward-facing conformation of the human serotonin transporter and Na(+) ion release

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

The atypical stimulant and nootropic modafinil interacts with the dopamine transporter in a different manner than classical cocaine-like inhibitors

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Photoaffinity labeling in activity-based protein profiling

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Insights into transport mechanism from LeuT engineered to transport tryptophan

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

SLC6 neurotransmitter transporters: structure, function, and regulation

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

A conserved asparagine residue in transmembrane segment 1 (TM1) of serotonin transporter dictates chloride-coupled neurotransmitter transport

1 reference

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6 July 2018

Substrate binding and translocation of the serotonin transporter studied by docking and molecular dynamics simulations.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

SwissParam: A fast force field generation tool for small organic molecules

1 reference

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6 July 2018

Substrate-modulated gating dynamics in a Na+-coupled neurotransmitter transporter homologue

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Interaction of tyrosine 151 in norepinephrine transporter with the 2β group of cocaine analog RTI-113.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

ROSETTA3: an object-oriented software suite for the simulation and design of macromolecules

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

The mechanism of sodium and substrate release from the binding pocket of vSGLT

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Clinical and molecular characterisation of hereditary dopamine transporter deficiency syndrome: an observational cohort and experimental study

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

The binding sites for benztropines and dopamine in the dopamine transporter overlap.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Discovery of drugs to treat cocaine dependence: behavioral and neurochemical effects of atypical dopamine transport inhibitors.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Mechanism for cocaine blocking the transport of dopamine: insights from molecular modeling and dynamics simulations

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Sub-angstrom accuracy in protein loop reconstruction by robotics-inspired conformational sampling

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Antidepressant specificity of serotonin transporter suggested by three LeuT-SSRI structures

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Binding of an octylglucoside detergent molecule in the second substrate (S2) site of LeuT establishes an inhibitor-bound conformation

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Location of the antidepressant binding site in the serotonin transporter: importance of Ser-438 in recognition of citalopram and tricyclic antidepressants.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

A competitive inhibitor traps LeuT in an open-to-out conformation

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

LeuT: a prokaryotic stepping stone on the way to a eukaryotic neurotransmitter transporter structure

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Molecular mechanism of ion-ion and ion-substrate coupling in the Na+-dependent leucine transporter LeuT.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Structural determinants of species-selective substrate recognition in human and Drosophila serotonin transporters revealed through computational docking studies

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Mechanism for alternating access in neurotransmitter transporters

1 reference

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6 July 2018

The Crystal Structure of a Sodium Galactose Transporter Reveals Mechanistic Insights into Na+/Sugar Symport

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

The binding sites for cocaine and dopamine in the dopamine transporter overlap

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Labeling of dopamine transporter transmembrane domain 1 with the tropane ligand N-[4-(4-azido-3-[125I]iodophenyl)butyl]-2beta-carbomethoxy-3beta-(4-chlorophenyl)tropane implicates proximity of cocaine and substrate active sites

1 reference

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6 July 2018

Bound to be different: neurotransmitter transporters meet their bacterial cousins

1 reference

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6 July 2018

Relationship between conformational changes in the dopamine transporter and cocaine-like subjective effects of uptake inhibitors

1 reference

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6 July 2018

Mechanism of chloride interaction with neurotransmitter:sodium symporters.

1 reference

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6 July 2018

LeuT-desipramine structure reveals how antidepressants block neurotransmitter reuptake

1 reference

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6 July 2018

Antidepressant binding site in a bacterial homologue of neurotransmitter transporters

1 reference

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6 July 2018

Identification of a chloride ion binding site in Na+/Cl -dependent transporters.

1 reference

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6 July 2018

Glutamate and monoamine transporters: new visions of form and function

1 reference

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6 July 2018

The functional impact of SLC6 transporter genetic variation

1 reference

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6 July 2018

Neurotransmitter transporters: molecular function of important drug targets

1 reference

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6 July 2018

Novel procedure for modeling ligand/receptor induced fit effects.

1 reference

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6 July 2018

Tyr-95 and Ile-172 in transmembrane segments 1 and 3 of human serotonin transporters interact to establish high affinity recognition of antidepressants

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

A pincer-like configuration of TM2 in the human dopamine transporter is responsible for indirect effects on cocaine binding.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Crystal structure of a bacterial homologue of Na+/Cl--dependent neurotransmitter transporters

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

A triple mutation in the second transmembrane domain of mouse dopamine transporter markedly decreases sensitivity to cocaine and methylphenidate

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Recognition of benztropine by the dopamine transporter (DAT) differs from that of the classical dopamine uptake inhibitors cocaine, methylphenidate, and mazindol as a function of a DAT transmembrane 1 aspartic acid residue

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Interaction between dopamine and its transporter: role of intracellular sodium ions and membrane potential

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

The role of N-glycosylation in function and surface trafficking of the human dopamine transporter

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Design of a Novel Globular Protein Fold with Atomic-Level Accuracy

1 reference

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6 July 2018

Monoamine transporters: from genes to behavior

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Dopamine transporter mutants with cocaine resistance and normal dopamine uptake provide targets for cocaine antagonism

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

The role of conserved tryptophan and acidic residues in the human dopamine transporter as characterized by site-directed mutagenesis

1 reference

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6 July 2018

Nitrogen-based drugs are not essential for blockade of monoamine transporters

1 reference

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6 July 2018

Cocaine alters the accessibility of endogenous cysteines in putative extracellular and intracellular loops of the human dopamine transporter.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

The third transmembrane domain of the serotonin transporter contains residues associated with substrate and cocaine binding

1 reference

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6 July 2018

2-Carbomethoxy-3-aryl-8-oxabicyclo[3.2.1]octanes: potent non-nitrogen inhibitors of monoamine transporters

1 reference

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6 July 2018

VMD: visual molecular dynamics

1 reference

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6 July 2018

Dopamine transporter ligand binding domains. Structural and functional properties revealed by limited proteolysis

1 reference

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6 July 2018

Hyperlocomotion and indifference to cocaine and amphetamine in mice lacking the dopamine transporter

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Synthesis, ligand binding, and QSAR (CoMFA and classical) study of 3 beta-(3'-substituted phenyl)-, 3 beta-(4'-substituted phenyl)-, and 3 beta-(3',4'-disubstituted phenyl)tropane-2 beta-carboxylic acid methyl esters

1 reference

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6 July 2018

Dopamine uptake is differentially regulated in rat striatum and nucleus accumbens

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Synthesis, ligand binding, QSAR, and CoMFA study of 3 beta-(p-substituted phenyl)tropane-2 beta-carboxylic acid methyl esters

1 reference

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6 July 2018

A multisubstrate mechanism of striatal dopamine uptake and its inhibition by cocaine

1 reference

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6 July 2018

Probes for the cocaine receptor. Potentially irreversible ligands for the dopamine transporter

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Dopamine transporter site-directed mutations differentially alter substrate transport and cocaine binding

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

6 July 2018

Identification of a dopamine transporter ligand that blocks the stimulant effects of cocaine.

1 reference

https://api.crossref.org/works/10.1074%2FJBC.M114.571521

21 January 2018

The high affinity dopamine uptake inhibitor, JHW 007, blocks cocaine-induced reward, locomotor stimulation and sensitization

1 reference

https://api.crossref.org/works/10.1074%2FJBC.M114.571521

21 January 2018

Dopamine transporter: transmembrane phenylalanine mutations can selectively influence dopamine uptake and cocaine analog recognition.

1 reference

https://api.crossref.org/works/10.1074%2FJBC.M114.571521

21 January 2018

Dopamine transporter tryptophan mutants highlight candidate dopamine- and cocaine-selective domains.

1 reference

https://api.crossref.org/works/10.1074%2FJBC.M114.571521

21 January 2018

Neurotransmitter/sodium symporter orthologue LeuT has a single high-affinity substrate site

1 reference

https://api.crossref.org/works/10.1074%2FJBC.M114.571521

21 January 2018

Serotonin and cocaine-sensitive inactivation of human serotonin transporters by methanethiosulfonates targeted to transmembrane domain I.

1 reference

https://api.crossref.org/works/10.1074%2FJBC.M114.571521

21 January 2018

Cocaine affinity decreased by mutations of aromatic residue phenylalanine 105 in the transmembrane domain 2 of dopamine transporter

1 reference

https://api.crossref.org/works/10.1074%2FJBC.M114.571521

21 January 2018

Localization of cocaine analog [125I]RTI 82 irreversible binding to transmembrane domain 6 of the dopamine transporter

1 reference

https://api.crossref.org/works/10.1074%2FJBC.M114.571521

21 January 2018

ROSETTALIGAND: protein-small molecule docking with full side-chain flexibility.

1 reference

https://api.crossref.org/works/10.1074%2FJBC.M114.571521

21 January 2018

Dopamine transporter comparative molecular modeling and binding site prediction using the LeuT(Aa) leucine transporter as a template.

1 reference

https://api.crossref.org/works/10.1074%2FJBC.M114.571521

21 January 2018

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

1 reference

https://api.crossref.org/works/10.1074%2FJBC.M114.571521

21 January 2018

Dual incorporation of photoaffinity ligands on dopamine transporters implicates proximity of labeled domains

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

27 October 2018

Dopamine transporter transmembrane domain polar mutants: DeltaG and DeltaDeltaG values implicate regions important for transporter functions.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

27 October 2018

Importance of valine at position 152 for the substrate transport and 2beta-carbomethoxy-3beta-(4-fluorophenyl)tropane binding of dopamine transporter.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

27 October 2018

Transmembrane domain I contributes to the permeation pathway for serotonin and ions in the serotonin transporter.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

27 October 2018

Differential binding of tropane-based photoaffinity ligands on the dopamine transporter.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

27 October 2018

Multiple binding sites for [125I]RTI-121 and other cocaine analogs in rat frontal cerebral cortex

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

27 October 2018

Binding of the cocaine analog 2 beta-carbomethoxy-3 beta-(4-[125I]iodophenyl)tropane to serotonin and dopamine transporters: different ionic requirements for substrate and 2 beta-carbomethoxy-3 beta-(4-[125I]iodophenyl)tropane binding.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

27 October 2018

Cocaine receptors labeled by [3H]2 beta-carbomethoxy-3 beta-(4-fluorophenyl)tropane.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4207985

27 October 2018

A comprehensive structure-based alignment of prokaryotic and eukaryotic neurotransmitter/Na+ symporters (NSS) aids in the use of the LeuT structure to probe NSS structure and function

1 reference

https://pubmed.ncbi.nlm.nih.gov/25179220

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Allosteric effects of R- and S-citalopram on the human 5-HT transporter: evidence for distinct high- and low-affinity binding sites

1 reference

https://pubmed.ncbi.nlm.nih.gov/25179220

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1074/JBC.M114.571521

1 reference

Europe PubMed Central

PubMed publication ID

1 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PubMed publication ID

1 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

1 August 2017

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