skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c)

Journal Article · · New J. Chem.
DOI:https://doi.org/10.1039/C4NJ01503G· OSTI ID:1172413

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Organization:
FOREIGN
OSTI ID:
1172413
Journal Information:
New J. Chem., Vol. 39, Issue (3) ; 2015
Country of Publication:
United States
Language:
ENGLISH
Citation Metrics:
Cited by: 10 works
Citation information provided by
Web of Science

References (45)

Inhibitions by E-64 Derivatives of Rat Liver Cathepsin B and Cathepsin L In Vitro and In Vivo 1 journal October 1980
Effects on Cathepsin B, H, and D in Pectoral Muscle of Dystrophic Chickens (Line 413) of In Vivo Administration of E-64-c (N-[N-(L-3-Transcarboxyoxirane-2-Carbonyl)-L-Leucyl]-3-Methyl-Butylamine)1 journal July 1981
Reaction of Calcium-Activated Neutral Protease (CANP) with an Epoxysuccinyl Derivative (E64c) and Iodoacetic Acid1 journal January 1983
Ester and amide derivatives of E64c as inhibitors of platelet calpains journal May 1992
Cysteine Proteases and Their Inhibitors journal February 1997
Irreversible Inhibitors of Serine, Cysteine, and Threonine Proteases journal December 2002
Mode of binding of E-64-c, a potent thiol protease inhibitor, to papain as determined by X-ray crystal analysis of the complex journal March 1989
Crystal structure of papain-E64-c complex. Binding diversity of E64-c to papain S2 and S3 subsites journal November 1992
Structural basis for development of cathepsin B-specific noncovalent-type inhibitor: crystal structure of cathepsin B–E64c complex journal June 2002
Atomistic Insights into the Inhibition of Cysteine Proteases:  First QM/MM Calculations Clarifying the Regiospecificity and the Inhibition Potency of Epoxide- and Aziridine-Based Inhibitors journal May 2008
Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Stereoselectivity of Epoxide-Based Inhibitors journal September 2008
Environmental Effects on Charge Densities of Biologically Active Molecules: Do Molecule Crystal Environments Indeed Approximate Protein Surroundings? journal April 2009
Small-molecule crystal structures as a structural basis for drug design journal July 1995
The Use of Composite Crystal-field Environments in Molecular Recognition and the de Novo Design of Protein Ligands journal March 1994
Development of New Hydrogen-Bond Descriptors and Their Application to Comparative Molecular Field Analyses journal April 2002
Superstar: improved knowledge-based interaction fields for protein binding sites11Edited by R. Huber journal March 2001
The Cambridge Structural Database: a quarter of a million crystal structures and rising journal May 2002
Pseudoreceptor models in drug design: bridging ligand- and receptor-based virtual screening journal July 2008
Pseudoreceptor Modeling: The Construction of Three-Dimensional Receptor Surrogates journal May 1995
PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach journal April 2010
3D Pharmacophore Mapping Using 4D QSAR Analysis for the Cytotoxicity of Lamellarins Against Human Hormone-Dependent T47D Breast Cancer Cells journal October 2009
Fast electron density methods in the life sciences—a routine application in the future? journal January 2007
Electron density study of the anti-Alzheimer’s disease drug donepezil from conventional x-ray data and invariom database application journal July 2012
Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment book January 2011
Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands? journal August 2013
Conformation of ethyl (+)-(2S,3S)-3-{1-[N-(3-methylbutyl)amino]leucylcarbonyl}oxi-rane-2-carboxylate (loxistatin), a cysteine protease inhibitor: X-ray crystallographic and 1H nuclear magnetic resonance studies journal January 1988
Molecular Electrostatics journal June 1995
A simple procedure for the derivation of electron density based surfaces of drug-receptor complexes from a combination of X-ray data and theoretical calculations journal August 2010
The bioisosteric similarity of the tetrazole and carboxylate anions: Clues from the topologies of the electrostatic potential and of the electron density journal May 2010
Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential journal April 2014
The generalized invariom database (GID) journal March 2013
Fingerprinting intermolecular interactions in molecular crystals journal January 2002
Hirshfeld surface analysis journal January 2009
Electrostatics of nanosystems: Application to microtubules and the ribosome journal August 2001
Solvent-accessible surfaces of proteins and nucleic acids journal August 1983
Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis journal April 1990
A short history of SHELX journal December 2007
Automation of invariom and of experimental charge density modelling of organic molecules with the preprocessor program InvariomTool journal May 2007
MolIso – a program for colour-mapped iso-surfaces journal November 2006
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules journal May 1995
Irreversible Inhibitors of Serine, Cysteine, and Threonine Proteases journal February 2003
Computational studies of polyurethanases from Pseudomonas journal January 2021
Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands? text January 2013
Fast Electron Density Methods in the Life Sciences — A Routine Application in the Future? journal October 2007
The generalized invariom database (GID) journal March 2013

Cited By (3)

Bridging Crystal Engineering and Drug Discovery by Utilizing Intermolecular Interactions and Molecular Shapes in Crystals journal November 2019
Approaching an experimental electron density model of the biologically active trans -epoxysuccinyl amide group-Substituent effects vs. crystal packing journal January 2017
Bridging Crystal Engineering and Drug Discovery by Utilizing Intermolecular Interactions and Molecular Shapes in Crystals journal August 2019


Similar Records

Related Subjects