List of works - Irina Kufareva

2-Aminothiazole Derivatives as Selective Allosteric Modulators of the Protein Kinase CK2. 2. Structure-Based Optimization and Investigation of Effects Specific to the Allosteric Mode of Action

scientific article published on 13 February 2019

3-Hydroxyanthranilic acid inhibits PDK1 activation and suppresses experimental asthma by inducing T cell apoptosis

scholarly article

A general method for site specific fluorescent labeling of recombinant chemokines

scientific article published on 28 January 2014

A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE).

scientific article published on 14 February 2008

A novel approach to quantify G-protein-coupled receptor dimerization equilibrium using bioluminescence resonance energy transfer

scientific article

AMP-activated protein kinase fortifies epithelial tight junctions during energetic stress via its effector GIV/Girdin

scientific article

Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: meeting new challenges

scientific article published on 24 July 2014

CCR2-Mediated Uptake of Constitutively Produced CCL2: A Mechanism for Regulating Chemokine Levels in the Blood

scientific article published on 01 November 2019

Chemokine and chemokine receptor structure and interactions: implications for therapeutic strategies

scientific article published on 24 February 2015

Chemokines and their receptors: insights from molecular modeling and crystallography

scientific article

Compound activity prediction using models of binding pockets or ligand properties in 3D.

scientific article

Convergence of Wnt, growth factor, and heterotrimeric G protein signals on the guanine nucleotide exchange factor Daple.

scientific article published on 27 February 2018

Crosslinking-guided geometry of a complete CXC receptor-chemokine complex and the basis of chemokine subfamily selectivity

scientific article published on 09 April 2020

Crystal Structure of the Human Cannabinoid Receptor CB1

Crystal Structure of the Human Cannabinoid Receptor CB1.

scientific article

Differential activity and selectivity of N-terminal modified CXCL12 chemokines at the CXCR4 and ACKR3 receptors

scientific article published on 06 May 2020

Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors

scientific article published on 04 November 2019

Discovery of novel membrane binding structures and functions

scientific article

Disulfide Trapping for Modeling and Structure Determination of Receptor: Chemokine Complexes.

scientific article published on 13 January 2016

Dual targeting of the chemokine receptors CXCR4 and ACKR3 with novel engineered chemokines

scientific article published on 27 July 2015

Four-dimensional docking: a fast and accurate account of discrete receptor flexibility in ligand docking

scientific article published in January 2009

Functional anatomy of the full-length CXCR4-CXCL12 complex systematically dissected by quantitative model-guided mutagenesis

scientific article published on 14 July 2020

Homology modeling and ligand docking of Mitogen-activated protein kinase-activated protein kinase 5 (MK5).

scientific article

Identification of novel serotonin transporter compounds by virtual screening

scientific article published on 26 February 2014

Identifying ligands at orphan GPCRs: current status using structure-based approaches

scientific article published on 2 February 2016

Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles

scientific article

In silico analysis of the conservation of human toxicity and endocrine disruption targets in aquatic species

scientific article

Inactivating mutations in GNA13 and RHOA in Burkitt's lymphoma and diffuse large B-cell lymphoma: a tumor suppressor function for the Gα13/RhoA axis in B cells.

scientific article published on 30 November 2015

Lapatinib-binding protein kinases in the African trypanosome: identification of cellular targets for kinase-directed chemical scaffolds

scientific article

Membrane and Protein Interactions of the Pleckstrin Homology Domain Superfamily

scientific article

Methods of protein structure comparison

scientific article

Molecular mechanism of serotonin transporter inhibition elucidated by a new flexible docking protocol

scientific article

Novel cGMP efflux inhibitors identified by virtual ligand screening (VLS) and confirmed by experimental studies

scientific article published on 20 March 2012

Optimization of high throughput virtual screening by combining shape-matching and docking methods

scientific article

Orphan receptor ligand discovery by pickpocketing pharmacological neighbors

scientific article published on 19 December 2016

PeptiSite: a structural database of peptide binding sites in 4D.

scientific article

Pivotal role of P450-P450 interactions in CYP3A4 allostery: the case of α-naphthoflavone

scientific article published on July 2013

Pocketome: an encyclopedia of small-molecule binding sites in 4D ⬇️

scientific article published on November 12, 2011

Quantum Mechanics Approaches to Drug Research in the Era of Structural Chemogenomics

scientific article

Receptor tyrosine kinases activate heterotrimeric G proteins via phosphorylation within the interdomain cleft of Gαi

scientific article published on 02 November 2020

Signal transmission through the CXC chemokine receptor 4 (CXCR4) transmembrane helices

scientific article

Spatial chemical distance based on atomic property fields

scientific article published on 13 March 2010

Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment

scientific article published on August 2011

Structural basis for GPCR-independent activation of heterotrimeric Gi proteins

scientific article published on 30 July 2019

Structural basis for activation of trimeric Gi proteins by multiple growth factor receptors via GIV/Girdin

scientific article

Structural basis of ligand interaction with atypical chemokine receptor 3.

scientific article published on 18 January 2017

Structural biology. Crystal structure of the chemokine receptor CXCR4 in complex with a viral chemokine

scientific article

Structure based prediction of subtype-selectivity for adenosine receptor antagonists

scientific article

Structure of CC chemokine receptor 2 with orthosteric and allosteric antagonists

scientific article published on 07 December 2016

Structure of the CCR5 Chemokine Receptor-HIV Entry Inhibitor Maraviroc Complex

scientific article

Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists

scientific article

Structure-based predictions of activity cliffs

scientific article published on 11 May 2015

Sulfopeptide probes of the CXCR4/CXCL12 interface reveal oligomer-specific contacts and chemokine allostery.

scientific article published on 26 June 2013

Synthesis, antidepressant evaluation and docking studies of long-chain alkylnitroquipazines as serotonin transporter inhibitors

scientific article published on 11 April 2013

Synthesis, in vitro binding studies and docking of long-chain arylpiperazine nitroquipazine analogues, as potential serotonin transporter inhibitors

scientific article

TLR4 signaling and macrophage inflammatory responses are dampened by GIV/Girdin

scientific article published on 14 October 2020

The Angiotensin Receptor Blocker Losartan Suppresses Growth of Pulmonary Metastases via AT1R-Independent Inhibition of CCR2 Signaling and Monocyte Recruitment.

scientific article published on 10 April 2019

The emerging mutational landscape of G proteins and G-protein-coupled receptors in cancer.

scientific article

Towards a structural understanding of allosteric drugs at the human calcium-sensing receptor

scientific article published on 22 March 2016

Tyrosine phosphorylation of the Gα-interacting protein GIV promotes activation of phosphoinositide 3-kinase during cell migration

scientific article published on September 2011

Viral infection controlled by a calcium-dependent lipid-binding module in ALIX.

scientific article

List of works by Irina Kufareva

2-Aminothiazole Derivatives as Selective Allosteric Modulators of the Protein Kinase CK2. 2. Structure-Based Optimization and Investigation of Effects Specific to the Allosteric Mode of Action

3-Hydroxyanthranilic acid inhibits PDK1 activation and suppresses experimental asthma by inducing T cell apoptosis

A general method for site specific fluorescent labeling of recombinant chemokines

A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE).

A novel approach to quantify G-protein-coupled receptor dimerization equilibrium using bioluminescence resonance energy transfer

AMP-activated protein kinase fortifies epithelial tight junctions during energetic stress via its effector GIV/Girdin

Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: meeting new challenges

CCR2-Mediated Uptake of Constitutively Produced CCL2: A Mechanism for Regulating Chemokine Levels in the Blood

Chemokine and chemokine receptor structure and interactions: implications for therapeutic strategies

Chemokines and their receptors: insights from molecular modeling and crystallography

Compound activity prediction using models of binding pockets or ligand properties in 3D.

Convergence of Wnt, growth factor, and heterotrimeric G protein signals on the guanine nucleotide exchange factor Daple.

Crosslinking-guided geometry of a complete CXC receptor-chemokine complex and the basis of chemokine subfamily selectivity

Crystal Structure of the Human Cannabinoid Receptor CB1

Crystal Structure of the Human Cannabinoid Receptor CB1.

Differential activity and selectivity of N-terminal modified CXCL12 chemokines at the CXCR4 and ACKR3 receptors

Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors

Discovery of novel membrane binding structures and functions

Disulfide Trapping for Modeling and Structure Determination of Receptor: Chemokine Complexes.

Dual targeting of the chemokine receptors CXCR4 and ACKR3 with novel engineered chemokines

Four-dimensional docking: a fast and accurate account of discrete receptor flexibility in ligand docking

Functional anatomy of the full-length CXCR4-CXCL12 complex systematically dissected by quantitative model-guided mutagenesis

Homology modeling and ligand docking of Mitogen-activated protein kinase-activated protein kinase 5 (MK5).

Identification of novel serotonin transporter compounds by virtual screening

Identifying ligands at orphan GPCRs: current status using structure-based approaches

Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles

In silico analysis of the conservation of human toxicity and endocrine disruption targets in aquatic species

Inactivating mutations in GNA13 and RHOA in Burkitt's lymphoma and diffuse large B-cell lymphoma: a tumor suppressor function for the Gα13/RhoA axis in B cells.

Lapatinib-binding protein kinases in the African trypanosome: identification of cellular targets for kinase-directed chemical scaffolds

Membrane and Protein Interactions of the Pleckstrin Homology Domain Superfamily

Methods of protein structure comparison

Molecular mechanism of serotonin transporter inhibition elucidated by a new flexible docking protocol

Novel cGMP efflux inhibitors identified by virtual ligand screening (VLS) and confirmed by experimental studies

Optimization of high throughput virtual screening by combining shape-matching and docking methods

Orphan receptor ligand discovery by pickpocketing pharmacological neighbors

PeptiSite: a structural database of peptide binding sites in 4D.

Pivotal role of P450-P450 interactions in CYP3A4 allostery: the case of α-naphthoflavone

Pocketome: an encyclopedia of small-molecule binding sites in 4D ⬇️

Quantum Mechanics Approaches to Drug Research in the Era of Structural Chemogenomics

Receptor tyrosine kinases activate heterotrimeric G proteins via phosphorylation within the interdomain cleft of Gαi

Signal transmission through the CXC chemokine receptor 4 (CXCR4) transmembrane helices

Spatial chemical distance based on atomic property fields

Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment

Structural basis for GPCR-independent activation of heterotrimeric Gi proteins

Structural basis for activation of trimeric Gi proteins by multiple growth factor receptors via GIV/Girdin

Structural basis of ligand interaction with atypical chemokine receptor 3.

Structural biology. Crystal structure of the chemokine receptor CXCR4 in complex with a viral chemokine

Structure based prediction of subtype-selectivity for adenosine receptor antagonists

Structure of CC chemokine receptor 2 with orthosteric and allosteric antagonists

Structure of the CCR5 Chemokine Receptor-HIV Entry Inhibitor Maraviroc Complex

Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists

Structure-based predictions of activity cliffs

Sulfopeptide probes of the CXCR4/CXCL12 interface reveal oligomer-specific contacts and chemokine allostery.

Synthesis, antidepressant evaluation and docking studies of long-chain alkylnitroquipazines as serotonin transporter inhibitors

Synthesis, in vitro binding studies and docking of long-chain arylpiperazine nitroquipazine analogues, as potential serotonin transporter inhibitors

TLR4 signaling and macrophage inflammatory responses are dampened by GIV/Girdin

The Angiotensin Receptor Blocker Losartan Suppresses Growth of Pulmonary Metastases via AT1R-Independent Inhibition of CCR2 Signaling and Monocyte Recruitment.

The emerging mutational landscape of G proteins and G-protein-coupled receptors in cancer.

Towards a structural understanding of allosteric drugs at the human calcium-sensing receptor

Tyrosine phosphorylation of the Gα-interacting protein GIV promotes activation of phosphoinositide 3-kinase during cell migration

Viral infection controlled by a calcium-dependent lipid-binding module in ALIX.