Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Discovery of Nonretinoid Inhibitors of CRBP1: Structural and Dynamic Insights for Ligand-Binding Mechanisms

Journal Article · · ACS Chemical Biology
;  [1]; ;  [2]; ;  [3]; ;
  1. Department of Chemistry, Thiel College, Greenville, Pennsylvania 16125, United States
  2. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14850, United States; Northeastern Collaborative Access Team, Argonne National Laboratory, Argonne, Illinois 60439, United States
  3. Department of Medicine, College of Physicians and Surgeons, Columbia University, New York, New York 10032, United States
Not provided.
Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC02-06CH11357
OSTI ID:
2423391
Journal Information:
ACS Chemical Biology, Journal Name: ACS Chemical Biology Journal Issue: 10 Vol. 18; ISSN 1554-8929
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (78)

Modelling dynamics in protein crystal structures by ensemble refinement journal December 2012
CHARMM-GUI Supports Hydrogen Mass Repartitioning and Different Protonation States of Phosphates in Lipopolysaccharides journal January 2021
Mutations in the gene encoding 11-cis retinol dehydrogenase cause delayed dark adaptation and fundus albipunctatus journal June 1999
Integration, scaling, space-group assignment and post-refinement journal January 2010
Machine Learning Prediction of Allosteric Drug Activity from Molecular Dynamics journal April 2021
PHENIX: a comprehensive Python-based system for macromolecular structure solution journal January 2010
CHARMM36m: an improved force field for folded and intrinsically disordered proteins journal November 2016
Cellular retinol-binding protein I is essential for vitamin A homeostasis journal September 1999
Cellular retinol-binding protein from rat liver. Purification and characterization. journal February 1978
Biosynthetic Studies of A2E, a Major Fluorophore of Retinal Pigment Epithelial Lipofuscin journal March 2002
Scalable molecular dynamics with NAMD journal January 2005
Differential interaction of lecithin-retinol acyltransferase with cellular retinol binding proteins journal July 1992
Involvement of All-trans-retinal in Acute Light-induced Retinopathy of Mice journal May 2009
Molecular Basis of Visual Excitation journal October 1968
Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1 journal February 2019
MolProbity : all-atom structure validation for macromolecular crystallography journal December 2009
Phaser crystallographic software journal July 2007
Structural and molecular determinants affecting the interaction of retinol with human CRBP1 journal March 2017
Fundus autofluorescence in children and teenagers with hereditary retinal diseases journal July 2005
Mutation of key residues of RPE65 abolishes its enzymatic role as isomerohydrolase in the visual cycle journal September 2005
Biosynthesis of a major lipofuscin fluorophore in mice and humans with ABCR-mediated retinal and macular degeneration journal June 2000
The Amber biomolecular simulation programs journal January 2005
The molecular aspects of absorption and metabolism of carotenoids and retinoids in vertebrates journal November 2020
Analysis of Overlapped and Noisy Hydrogen/Deuterium Exchange Mass Spectra journal September 2013
C20D3-Vitamin A Prevents Retinal Pigment Epithelium Atrophic Changes in a Mouse Model journal December 2021
Deuterium Enrichment of Vitamin A at the C20 Position Slows the Formation of Detrimental Vitamin A Dimers in Wild-type Rodents journal March 2011
Essential dynamics of the cellular retinol-binding protein evidence for ligand-induced conformational changes journal January 1995
Retinoids and Retinal Diseases journal October 2016
Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors journal July 2019
Coot model-building tools for molecular graphics journal November 2004
The Evolution and Physiology of Human Color Vision journal October 1999
XDS journal January 2010
Mass spectrometry and hydrogen/deuterium exchange measurements of alcohol‐induced structural changes in cellular retinol‐binding protein type I journal January 2008
Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context journal June 2014
A non-retinoid antagonist of retinol-binding protein 4 rescues phenotype in a model of Stargardt disease without inhibiting the visual cycle journal July 2018
Discovery of Novel GR Ligands toward Druggable GR Antagonist Conformations Identified by MD Simulations and Markov State Model Analysis journal November 2021
PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data journal June 2013
Classification of abnormal fundus autofluorescence patterns in the junctional zone of geographic atrophy in patients with age related macular degeneration journal July 2005
Receptor-Mediated Cellular Uptake Mechanism That Couples to Intracellular Storage journal July 2011
Structure and Backbone Dynamics of Apo- and Holo-cellular Retinol-binding Protein in Solution journal April 2002
Binding of retinol induces changes in rat cellular retinol-binding protein II conformation and backbone dynamics journal July 2000
Retinal Photodamage Mediated by All- trans -retinal journal April 2012
An Overview of the Role of Lipofuscin in Age-Related Neurodegeneration journal July 2018
Deep learning the structural determinants of protein biochemical properties by comparing structural ensembles with DiffNets journal May 2021
Diseases Caused by Defects in the Visual Cycle: Retinoids as Potential Therapeutic Agents journal February 2007
Lipofuscin causes atypical necroptosis through lysosomal membrane permeabilization journal November 2021
Identification and Structural Analysis of a Zebrafish Apo and Holo Cellular Retinol-binding Protein journal August 2002
Benchmarking 2D/3D/MD-QSAR Models for Imatinib Derivatives: How Far Can We Predict? journal July 2020
Chemistry of the Retinoid (Visual) Cycle journal July 2013
Towards Treatment of Stargardt Disease: Workshop Organized and Sponsored by the Foundation Fighting Blindness journal September 2017
Retinol Modulates Site-Specific Mobility of Apo-Cellular Retinol-Binding Protein to Promote Ligand Binding journal July 2006
Bicyclic [3.3.0]-Octahydrocyclopenta[c]pyrrolo Antagonists of Retinol Binding Protein 4: Potential Treatment of Atrophic Age-Related Macular Degeneration and Stargardt Disease journal August 2015
Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning? journal January 2023
Ligand Binding Induces Conformational Changes in Human Cellular Retinol-binding Protein 1 (CRBP1) Revealed by Atomic Resolution Crystal Structures journal April 2016
Lecithin-retinol Acyltransferase Is Essential for Accumulation of All- trans -Retinyl Esters in the Eye and in the Liver journal December 2003
Overview of the CCP 4 suite and current developments journal March 2011
Key enzymes of the retinoid (visual) cycle in vertebrate retina journal January 2012
Potential Therapeutic Agents Against Retinal Diseases Caused by Aberrant Metabolism of Retinoids journal March 2016
VMD: Visual molecular dynamics journal February 1996
Editorial: Molecular Dynamics and Machine Learning in Drug Discovery journal April 2021
Rescue of the Stargardt phenotype in Abca4 knockout mice through inhibition of vitamin A dimerization journal June 2015
Bisretinoid phospholipid and vitamin A aldehyde: shining a light journal January 2021
UCSF Chimera?A visualization system for exploratory research and analysis journal January 2004
Machine Learning From Molecular Dynamics Trajectories to Predict Caspase-8 Inhibitors Against Alzheimer’s Disease journal July 2019
Genetic epidemiology of inherited retinal diseases in a large patient cohort followed at a single center in Italy journal December 2022
Progression of Geographic Atrophy and Impact of Fundus Autofluorescence Patterns in Age-related Macular Degeneration journal March 2007
Phase 1, Dose-Ranging Study of Emixustat Hydrochloride (Acu-4429), a Novel Visual Cycle Modulator, in Healthy Volunteers journal January 2014
Local dynamics of proteins and DNA evaluated from crystallographic B factors journal August 2014
Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands journal January 2021
Molecular Dynamics Study of Conformational Changes of Tankyrase 2 Binding Subsites upon Ligand Binding journal June 2021
RPE lipofuscin and its role in retinal pathobiology journal May 2005
G Proteins and Phototransduction journal March 2002
A1120, a Nonretinoid RBP4 Antagonist, Inhibits Formation of Cytotoxic Bisretinoids in the Animal Model of Enhanced Retinal Lipofuscinogenesis journal January 2013
Crystal Structure of Rhodopsin: A G Protein-Coupled Receptor journal August 2000
CHARMM-GUI: A web-based graphical user interface for CHARMM journal March 2008
Isolation and characterization of a retinal pigment epithelial cell fluorophore: An all-trans -retinal dimer conjugate journal May 2005
Mechanism of All-trans-retinal Toxicity with Implications for Stargardt Disease and Age-related Macular Degeneration journal February 2012
Two Homologous Rat Cellular Retinol-binding Proteins Differ in Local Conformational Flexibility journal July 2003

Similar Records

Structural insights into the binding mechanism of IDO1 with hydroxylamidine based inhibitor INCB14943
Journal Article · 2017 · Biochemical and Biophysical Research Communications · OSTI ID:22697031

Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands
Journal Article · 2020 · Journal of Lipid Research · OSTI ID:1804765