List of works - Lei Shi

A Novel Bromine-Containing Paroxetine Analogue Provides Mechanistic Clues for Binding Ambiguity at the Central Primary Binding Site of the Serotonin Transporter

scientific article published on 22 August 2019

A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion

scientific article published on 28 October 2019

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

scientific article published on 31 July 2006

A juxtamembrane mutation in the N terminus of the dopamine transporter induces preference for an inward-facing conformation.

scientific article

A new era of rationally designed antipsychotics.

scientific article published in March 2018

A new mechanism of allostery in a G protein-coupled receptor dimer

scientific article (publication date: September 2014)

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

scientific article

A role for information collection, management, and integration in structure-function studies of G-protein coupled receptors.

scientific article

A single glycine in extracellular loop 1 is the critical determinant for pharmacological specificity of dopamine D2 and D3 receptors.

scientific article published on 23 September 2013

A structural basis for how ligand binding site changes can allosterically regulate GPCR signaling and engender functional selectivity

scientific article published on 04 February 2020

An intracellular interaction network regulates conformational transitions in the dopamine transporter.

scientific article published on 21 April 2008

Antimalarial proteasome inhibitor reveals collateral sensitivity from intersubunit interactions and fitness cost of resistance

article published in the Proceedings of the National Academy of Sciences of the United States of America

Beyond small-molecule SAR: using the dopamine D3 receptor crystal structure to guide drug design

scientific article

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

scientific article

Brief treatment with a highly selective immunoproteasome inhibitor promotes long-term cardiac allograft acceptance in mice

scientific article published on 12 December 2016

Building a protein name dictionary from full text: a machine learning term extraction approach

scientific article

Chloride binding site of neurotransmitter sodium symporters

scientific article published on 2 May 2013

Computational Modeling of C-Terminal Tails to Predict the Calcium-Dependent Secretion of Endoplasmic Reticulum Resident Proteins

scientific article published on 29 June 2021

Computational approaches to detect allosteric pathways in transmembrane molecular machines

scientific article published on 21 January 2016

Computational modeling of the N-terminus of the human dopamine transporter and its interaction with PIP2 -containing membranes.

scientific article

Conformational Dynamics on the Extracellular Side of LeuT Controlled by Na+ and K+ Ions and the Protonation State of Glu290

scientific article published on 29 July 2016

Conformational changes in dopamine transporter intracellular regions upon cocaine binding and dopamine translocation

scientific article

Conformational rearrangements to the intracellular open states of the LeuT and ApcT transporters are modulated by common mechanisms

scientific article

Crooked tail (Cd) model of human folate-responsive neural tube defects is mutated in Wnt coreceptor lipoprotein receptor-related protein 6.

scientific article

Discovery and characterization of a G protein-biased agonist that inhibits β-arrestin recruitment to the D2 dopamine receptor

scientific article

Discovery of a Novel Class of Negative Allosteric Modulator of the Dopamine D2 Receptor Through Fragmentation of a Bitopic Ligand

scientific article published on 10 August 2015

Distinct inactive conformations of the dopamine D2 and D3 receptors correspond to different extents of inverse agonism

scientific article published on 27 January 2020

Elucidation of structural elements for selectivity across monoamine transporters: novel 2-[(diphenylmethyl)sulfinyl]acetamide (modafinil) analogues

scientific article

Experimental conditions can obscure the second high-affinity site in LeuT.

scientific article published on 15 January 2012

Exploring Substrate Binding in the Extracellular Vestibule of MhsT by Atomistic Simulations and Markov Models.

scientific article published on 11 June 2018

Functional studies of the T295M mutation causing Glut1 deficiency: glucose efflux preferentially affected by T295M.

scientific article published on November 2008

Grafted biomembranes containing membrane proteins--the case of the leucine transporter

scientific article published on 01 September 2015

Gs- versus Golf-dependent functional selectivity mediated by the dopamine D1 receptor.

scientific article published on 5 February 2018

High-potency ligands for DREADD imaging and activation in rodents and monkeys

scientific article published on 11 October 2019

Identification of a putative binding site critical for general anesthetic activation of TRPA1.

scientific article

Identification of a second substrate-binding site in solute-sodium symporters

scientific article published on 01 March 2015

Identification of a second substrate-binding site in solute-sodium symporters.

scientific article

Identification of small molecule allosteric modulators of 5,10-methylenetetrahydrofolate reductase (MTHFR) by targeting its unique regulatory domain

scientific article published in April 2021

Immunoproteasome β5i-Selective Dipeptidomimetic Inhibitors.

scientific article published on 25 August 2016

Ion-Controlled Conformational Dynamics in the Outward-Open Transition from an Occluded State of LeuT ⬇️

scientific article published on September 5, 2012

Ion/substrate-dependent conformational dynamics of a bacterial homolog of neurotransmitter:sodium symporters.

scientific article

K303⁶·⁵⁸ in the μ opioid (MOP) receptor is important in conferring selectivity for covalent binding of β-funaltrexamine (β-FNA).

scientific article

Mechanism of the Association between Na+ Binding and Conformations at the Intracellular Gate in Neurotransmitter:Sodium Symporters

scientific article published on 13 April 2015

Missense dopamine transporter mutations associate with adult parkinsonism and ADHD.

scientific article

Molecular determinants of selectivity and efficacy at the dopamine D3 receptor.

scientific article

Novel Analogues of (R)-5-(Methylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one (Sumanirole) Provide Clues to Dopamine D2/D3 Receptor Agonist Selectivity

scientific article published on April 2016

Novel Bivalent Ligands Based on the Sumanirole Pharmacophore Reveal Dopamine D2 Receptor (D2R) Biased Agonism

scientific article published on 16 March 2017

Pharmacological profiling of sigma 1 receptor ligands by novel receptor homomer assays.

scientific article

Single-molecule dynamics of gating in a neurotransmitter transporter homologue

scientific article

Spontaneous inward opening of the dopamine transporter is triggered by PIP2-regulated dynamics of the N-terminus

scientific article

State-dependent conformations of the translocation pathway in the tyrosine transporter Tyt1, a novel neurotransmitter:sodium symporter from Fusobacterium nucleatum.

scientific article published on 23 June 2006

Steric Hindrance Mutagenesis in the Conserved Extracellular Vestibule Impedes Allosteric Binding of Antidepressants to the Serotonin Transporter ⬇️

scientific article published on September 24, 2012

Structural basis for Na(+)-sensitivity in dopamine D2 and D3 receptors

scientific article published on May 2015

Structural effects of quinacrine binding in the open channel of the acetylcholine receptor.

scholarly article

Structural signatures and membrane helix 4 in GLUT1: inferences from human blood-brain glucose transport mutants

scientific article published on 3 April 2008

Structure-Activity Relationship Studies on a Series of 3α-[Bis(4-fluorophenyl)methoxy]tropanes and 3α-[Bis(4-fluorophenyl)methylamino]tropanes As Novel Atypical Dopamine Transporter (DAT) Inhibitors for the Treatment of Cocaine Use Disorders

scientific article

Substrate-dependent proton antiport in neurotransmitter:sodium symporters

scientific article

Substrate-induced unlocking of the inner gate determines the catalytic efficiency of a neurotransmitter:sodium symporter.

scientific article

Synthesis and Pharmacological Characterization of Novel trans-Cyclopropylmethyl-Linked Bivalent Ligands That Exhibit Selectivity and Allosteric Pharmacology at the Dopamine D3 Receptor (D3R).

scientific article published on 10 February 2017

Targeting aberrant glutathione metabolism to eradicate human acute myelogenous leukemia cells.

scientific article published on 02 October 2013

The E2.65A mutation disrupts dynamic binding poses of SB269652 at the dopamine D2 and D3 receptors

scientific article published on 16 January 2018

The Isomeric Preference of an Atypical Dopamine Transporter Inhibitor Contributes to Its Selection of the Transporter Conformation.

scientific article published on 25 April 2017

The LeuT-fold neurotransmitter:sodium symporter MhsT has two substrate sites.

scientific article published on 6 August 2018

The action of a negative allosteric modulator at the dopamine D2 receptor is dependent upon sodium ions

scientific article published on 19 January 2018

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

scientific article published on 06 September 2010

The cost of living in the membrane: a case study of hydrophobic mismatch for the multi-segment protein LeuT.

scientific article published on 30 January 2013

The fourth transmembrane segment forms the interface of the dopamine D2 receptor homodimer.

scientific article

The fourth transmembrane segment of the dopamine D2 receptor: accessibility in the binding-site crevice and position in the transmembrane bundle

scientific journal article

The mechanism of a high-affinity allosteric inhibitor of the serotonin transporter

scientific article published on 20 March 2020

The role of transmembrane segment 5 (TM5) in Na2 release and the conformational transition of neurotransmitter:sodium symporters toward the inward-open state.

scientific article published on 20 March 2017

The second sodium site in the dopamine transporter controls cation permeation and is regulated by chloride

scientific article

The sodium/multivitamin transporter: a multipotent system with therapeutic implications.

scientific article published on 07 March 2015

The sodium/proline transporter PutP of Helicobacter pylori.

scientific article

The structural determinants of the bitopic binding mode of a negative allosteric modulator of the dopamine D2 receptor

scientific article published on 8 January 2018

Toward Understanding the Structural Basis of Partial Agonism at the Dopamine D3 Receptor

scientific article

Transition metal ion FRET uncovers K(+) regulation of a neurotransmitter/sodium symporter.

scientific article published on 28 September 2016

Use of the substituted cysteine accessibility method to study the structure and function of G protein-coupled receptors.

scientific article

What can crystal structures of aminergic receptors tell us about designing subtype-selective ligands?

scientific article

List of works by Lei Shi

A Novel Bromine-Containing Paroxetine Analogue Provides Mechanistic Clues for Binding Ambiguity at the Central Primary Binding Site of the Serotonin Transporter

A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion

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

A juxtamembrane mutation in the N terminus of the dopamine transporter induces preference for an inward-facing conformation.

A new era of rationally designed antipsychotics.

A new mechanism of allostery in a G protein-coupled receptor dimer

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

A role for information collection, management, and integration in structure-function studies of G-protein coupled receptors.

A single glycine in extracellular loop 1 is the critical determinant for pharmacological specificity of dopamine D2 and D3 receptors.

A structural basis for how ligand binding site changes can allosterically regulate GPCR signaling and engender functional selectivity

An intracellular interaction network regulates conformational transitions in the dopamine transporter.

Antimalarial proteasome inhibitor reveals collateral sensitivity from intersubunit interactions and fitness cost of resistance

Beyond small-molecule SAR: using the dopamine D3 receptor crystal structure to guide drug design

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

Brief treatment with a highly selective immunoproteasome inhibitor promotes long-term cardiac allograft acceptance in mice

Building a protein name dictionary from full text: a machine learning term extraction approach

Chloride binding site of neurotransmitter sodium symporters

Computational Modeling of C-Terminal Tails to Predict the Calcium-Dependent Secretion of Endoplasmic Reticulum Resident Proteins

Computational approaches to detect allosteric pathways in transmembrane molecular machines

Computational modeling of the N-terminus of the human dopamine transporter and its interaction with PIP2 -containing membranes.

Conformational Dynamics on the Extracellular Side of LeuT Controlled by Na+ and K+ Ions and the Protonation State of Glu290

Conformational changes in dopamine transporter intracellular regions upon cocaine binding and dopamine translocation

Conformational rearrangements to the intracellular open states of the LeuT and ApcT transporters are modulated by common mechanisms

Crooked tail (Cd) model of human folate-responsive neural tube defects is mutated in Wnt coreceptor lipoprotein receptor-related protein 6.

Discovery and characterization of a G protein-biased agonist that inhibits β-arrestin recruitment to the D2 dopamine receptor

Discovery of a Novel Class of Negative Allosteric Modulator of the Dopamine D2 Receptor Through Fragmentation of a Bitopic Ligand

Distinct inactive conformations of the dopamine D2 and D3 receptors correspond to different extents of inverse agonism

Elucidation of structural elements for selectivity across monoamine transporters: novel 2-[(diphenylmethyl)sulfinyl]acetamide (modafinil) analogues

Experimental conditions can obscure the second high-affinity site in LeuT.

Exploring Substrate Binding in the Extracellular Vestibule of MhsT by Atomistic Simulations and Markov Models.

Functional studies of the T295M mutation causing Glut1 deficiency: glucose efflux preferentially affected by T295M.

Grafted biomembranes containing membrane proteins--the case of the leucine transporter

Gs- versus Golf-dependent functional selectivity mediated by the dopamine D1 receptor.

High-potency ligands for DREADD imaging and activation in rodents and monkeys

Identification of a putative binding site critical for general anesthetic activation of TRPA1.

Identification of a second substrate-binding site in solute-sodium symporters

Identification of a second substrate-binding site in solute-sodium symporters.

Identification of small molecule allosteric modulators of 5,10-methylenetetrahydrofolate reductase (MTHFR) by targeting its unique regulatory domain

Immunoproteasome β5i-Selective Dipeptidomimetic Inhibitors.

Ion-Controlled Conformational Dynamics in the Outward-Open Transition from an Occluded State of LeuT ⬇️

Ion/substrate-dependent conformational dynamics of a bacterial homolog of neurotransmitter:sodium symporters.

K303⁶·⁵⁸ in the μ opioid (MOP) receptor is important in conferring selectivity for covalent binding of β-funaltrexamine (β-FNA).

Mechanism of the Association between Na+ Binding and Conformations at the Intracellular Gate in Neurotransmitter:Sodium Symporters

Missense dopamine transporter mutations associate with adult parkinsonism and ADHD.

Molecular determinants of selectivity and efficacy at the dopamine D3 receptor.

Novel Analogues of (R)-5-(Methylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one (Sumanirole) Provide Clues to Dopamine D2/D3 Receptor Agonist Selectivity

Novel Bivalent Ligands Based on the Sumanirole Pharmacophore Reveal Dopamine D2 Receptor (D2R) Biased Agonism

Pharmacological profiling of sigma 1 receptor ligands by novel receptor homomer assays.

Single-molecule dynamics of gating in a neurotransmitter transporter homologue

Spontaneous inward opening of the dopamine transporter is triggered by PIP2-regulated dynamics of the N-terminus

State-dependent conformations of the translocation pathway in the tyrosine transporter Tyt1, a novel neurotransmitter:sodium symporter from Fusobacterium nucleatum.

Steric Hindrance Mutagenesis in the Conserved Extracellular Vestibule Impedes Allosteric Binding of Antidepressants to the Serotonin Transporter ⬇️

Structural basis for Na(+)-sensitivity in dopamine D2 and D3 receptors

Structural effects of quinacrine binding in the open channel of the acetylcholine receptor.

Structural signatures and membrane helix 4 in GLUT1: inferences from human blood-brain glucose transport mutants

Structure-Activity Relationship Studies on a Series of 3α-[Bis(4-fluorophenyl)methoxy]tropanes and 3α-[Bis(4-fluorophenyl)methylamino]tropanes As Novel Atypical Dopamine Transporter (DAT) Inhibitors for the Treatment of Cocaine Use Disorders

Substrate-dependent proton antiport in neurotransmitter:sodium symporters

Substrate-induced unlocking of the inner gate determines the catalytic efficiency of a neurotransmitter:sodium symporter.

Synthesis and Pharmacological Characterization of Novel trans-Cyclopropylmethyl-Linked Bivalent Ligands That Exhibit Selectivity and Allosteric Pharmacology at the Dopamine D3 Receptor (D3R).

Targeting aberrant glutathione metabolism to eradicate human acute myelogenous leukemia cells.

The E2.65A mutation disrupts dynamic binding poses of SB269652 at the dopamine D2 and D3 receptors

The Isomeric Preference of an Atypical Dopamine Transporter Inhibitor Contributes to Its Selection of the Transporter Conformation.

The LeuT-fold neurotransmitter:sodium symporter MhsT has two substrate sites.

The action of a negative allosteric modulator at the dopamine D2 receptor is dependent upon sodium ions

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

The cost of living in the membrane: a case study of hydrophobic mismatch for the multi-segment protein LeuT.

The fourth transmembrane segment forms the interface of the dopamine D2 receptor homodimer.

The fourth transmembrane segment of the dopamine D2 receptor: accessibility in the binding-site crevice and position in the transmembrane bundle

The mechanism of a high-affinity allosteric inhibitor of the serotonin transporter

The role of transmembrane segment 5 (TM5) in Na2 release and the conformational transition of neurotransmitter:sodium symporters toward the inward-open state.

The second sodium site in the dopamine transporter controls cation permeation and is regulated by chloride

The sodium/multivitamin transporter: a multipotent system with therapeutic implications.

The sodium/proline transporter PutP of Helicobacter pylori.

The structural determinants of the bitopic binding mode of a negative allosteric modulator of the dopamine D2 receptor

Toward Understanding the Structural Basis of Partial Agonism at the Dopamine D3 Receptor

Transition metal ion FRET uncovers K(+) regulation of a neurotransmitter/sodium symporter.

Use of the substituted cysteine accessibility method to study the structure and function of G protein-coupled receptors.

What can crystal structures of aminergic receptors tell us about designing subtype-selective ligands?