Published in Proteins on May 15, 2004
Targeting structural flexibility in HIV-1 protease inhibitor binding. Drug Discov Today (2006) 1.46
HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J Am Chem Soc (2008) 1.43
A thermodynamic approach to the affinity optimization of drug candidates. Chem Biol Drug Des (2009) 1.21
Unique thermodynamic response of tipranavir to human immunodeficiency virus type 1 protease drug resistance mutations. J Virol (2007) 1.13
Structural basis for highly effective HIV-1 neutralization by CD4-mimetic miniproteins revealed by 1.5 Å cocrystal structure of gp120 and M48U1. Structure (2013) 1.00
How much binding affinity can be gained by filling a cavity? Chem Biol Drug Des (2009) 0.97
Antimalarial activity enhancement in hydroxymethylcarbonyl (HMC) isostere-based dipeptidomimetics targeting malarial aspartic protease plasmepsin. Bioorg Med Chem (2008) 0.84
Prediction of potency of protease inhibitors using free energy simulations with polarizable quantum mechanics-based ligand charges and a hybrid water model. J Chem Inf Model (2009) 0.81
Synthesis and biological evaluation of novel allophenylnorstatine-based HIV-1 protease inhibitors incorporating high affinity P2-ligands. Bioorg Med Chem Lett (2009) 0.78
Structural insights into the activation and inhibition of histo-aspartic protease from Plasmodium falciparum. Biochemistry (2011) 0.77
Enthalpy screen of drug candidates. Anal Biochem (2016) 0.75
Quantitative structure-activity relationship by CoMFA for cyclic urea and nonpeptide-cyclic cyanoguanidine derivatives on wild type and mutant HIV-1 protease. J Mol Model (2005) 0.75
HIV-1 evades antibody-mediated neutralization through conformational masking of receptor-binding sites. Nature (2002) 9.62
The structure of a human p110alpha/p85alpha complex elucidates the effects of oncogenic PI3Kalpha mutations. Science (2007) 6.01
Hydrogen sulfide as endothelium-derived hyperpolarizing factor sulfhydrates potassium channels. Circ Res (2011) 2.94
A frequent kinase domain mutation that changes the interaction between PI3Kalpha and the membrane. Proc Natl Acad Sci U S A (2009) 2.85
Small-molecule CD4 mimics interact with a highly conserved pocket on HIV-1 gp120. Structure (2008) 2.74
Dioxygen binds end-on to mononuclear copper in a precatalytic enzyme complex. Science (2004) 2.57
Small-molecule inhibitors of HIV-1 entry block receptor-induced conformational changes in the viral envelope glycoproteins. Proc Natl Acad Sci U S A (2004) 2.44
Identification of the functional core of the influenza A virus A/M2 proton-selective ion channel. Proc Natl Acad Sci U S A (2009) 2.32
Enzymatic capture of an extrahelical thymine in the search for uracil in DNA. Nature (2007) 2.29
Thermodynamics of binding of a low-molecular-weight CD4 mimetic to HIV-1 gp120. Biochemistry (2006) 1.99
The linkage between protein folding and functional cooperativity: two sides of the same coin? Annu Rev Biophys Biomol Struct (2001) 1.90
A major role for a set of non-active site mutations in the development of HIV-1 protease drug resistance. Biochemistry (2003) 1.74
Adding calorimetric data to decision making in lead discovery: a hot tip. Nat Rev Drug Discov (2009) 1.74
Structure and function of the E. coli dihydroneopterin triphosphate pyrophosphatase: a Nudix enzyme involved in folate biosynthesis. Structure (2007) 1.67
Epsin N-terminal homology domains perform an essential function regulating Cdc42 through binding Cdc42 GTPase-activating proteins. Proc Natl Acad Sci U S A (2006) 1.50
ITC in the post-genomic era...? Priceless. Biophys Chem (2004) 1.50
The catalytic mechanism of peptidylglycine alpha-hydroxylating monooxygenase investigated by computer simulation. J Am Chem Soc (2006) 1.49
Light adaptation through phosphoinositide-regulated translocation of Drosophila visual arrestin. Neuron (2003) 1.48
Structure and mechanism of the farnesyl diphosphate synthase from Trypanosoma cruzi: implications for drug design. Proteins (2006) 1.47
Adaptive inhibitors of the HIV-1 protease. Prog Biophys Mol Biol (2005) 1.47
PARK7 DJ-1 protects against degeneration of nigral dopaminergic neurons in Parkinson's disease rat model. Neurobiol Dis (2006) 1.47
Multidrug resistance to HIV-1 protease inhibition requires cooperative coupling between distal mutations. Biochemistry (2003) 1.44
Characterization of protein-protein interactions by isothermal titration calorimetry. Methods Mol Biol (2004) 1.43
Isothermal titration calorimetry to determine association constants for high-affinity ligands. Nat Protoc (2006) 1.43
Compensating enthalpic and entropic changes hinder binding affinity optimization. Chem Biol Drug Des (2007) 1.38
Inhibition of HIV-2 protease by HIV-1 protease inhibitors in clinical use. Chem Biol Drug Des (2008) 1.38
Insights into the oncogenic effects of PIK3CA mutations from the structure of p110alpha/p85alpha. Cell Cycle (2008) 1.35
Structure of HIV-1 protease in complex with potent inhibitor KNI-272 determined by high-resolution X-ray and neutron crystallography. Proc Natl Acad Sci U S A (2009) 1.34
Overcoming drug resistance in HIV-1 chemotherapy: the binding thermodynamics of Amprenavir and TMC-126 to wild-type and drug-resistant mutants of the HIV-1 protease. Protein Sci (2002) 1.33
Structural insights into maize viviparous14, a key enzyme in the biosynthesis of the phytohormone abscisic acid. Plant Cell (2010) 1.33
Overcoming roadblocks in lead optimization: a thermodynamic perspective. Chem Biol Drug Des (2006) 1.31
Isothermal titration calorimetry: general formalism using binding polynomials. Methods Enzymol (2009) 1.29
Structure-based design, synthesis, and characterization of dual hotspot small-molecule HIV-1 entry inhibitors. J Med Chem (2012) 1.29
Amplification of the effects of drug resistance mutations by background polymorphisms in HIV-1 protease from African subtypes. Biochemistry (2002) 1.27
Nitric oxide S-nitrosylates serine racemase, mediating feedback inhibition of D-serine formation. Proc Natl Acad Sci U S A (2007) 1.27
Identification of pharmacological chaperones as potential therapeutic agents to treat phenylketonuria. J Clin Invest (2008) 1.26
The Na+/I symporter (NIS) mediates electroneutral active transport of the environmental pollutant perchlorate. Proc Natl Acad Sci U S A (2007) 1.24
Transitions to and from the CD4-bound conformation are modulated by a single-residue change in the human immunodeficiency virus type 1 gp120 inner domain. J Virol (2009) 1.23
A novel fucose recognition fold involved in innate immunity. Nat Struct Biol (2002) 1.22
Mechanism of the Escherichia coli ADP-ribose pyrophosphatase, a Nudix hydrolase. Biochemistry (2002) 1.21
Structure and mechanism of MT-ADPRase, a nudix hydrolase from Mycobacterium tuberculosis. Structure (2003) 1.21
Identification of novel inhibitors of the SARS coronavirus main protease 3CLpro. Biochemistry (2004) 1.20
Binding thermodynamics of statins to HMG-CoA reductase. Biochemistry (2005) 1.20
Mode of action for linear peptide inhibitors of HIV-1 gp120 interactions. Biochemistry (2004) 1.16
Structure and activity of the axon guidance protein MICAL. Proc Natl Acad Sci U S A (2005) 1.13
Interactions of HIV-1 proteins gp120 and Nef with cellular partners define a novel allosteric paradigm. Curr Protein Pept Sci (2004) 1.12
Targeting the cell wall of Mycobacterium tuberculosis: structure and mechanism of L,D-transpeptidase 2. Structure (2012) 1.10
Structural parameterization of the binding enthalpy of small ligands. Proteins (2002) 1.10
Isothermal titration calorimetry. Curr Protoc Cell Biol (2004) 1.10
Structure and biological function of the RNA pyrophosphohydrolase BdRppH from Bdellovibrio bacteriovorus. Structure (2009) 1.10
Glutamatergic regulation of serine racemase via reversal of PIP2 inhibition. Proc Natl Acad Sci U S A (2009) 1.09
Na(+)/I(-) symporter activity requires a small and uncharged amino acid residue at position 395. Mol Endocrinol (2002) 1.08
Electrostatic guidance of glycosyl cation migration along the reaction coordinate of uracil DNA glycosylase. Biochemistry (2003) 1.07
C-terminal recognition by 14-3-3 proteins for surface expression of membrane receptors. J Biol Chem (2005) 1.07
Structural determinants for affinity enhancement of a dual antagonist peptide entry inhibitor of human immunodeficiency virus type-1. J Med Chem (2008) 1.07
Design, synthesis and biological evaluation of small molecule inhibitors of CD4-gp120 binding based on virtual screening. Bioorg Med Chem (2010) 1.06
Structure-Based Design and Synthesis of an HIV-1 Entry Inhibitor Exploiting X-Ray and Thermodynamic Characterization. ACS Med Chem Lett (2013) 1.05
NPI-2358 is a tubulin-depolymerizing agent: in-vitro evidence for activity as a tumor vascular-disrupting agent. Anticancer Drugs (2006) 1.05
Mutations in HOXD13 underlie syndactyly type V and a novel brachydactyly-syndactyly syndrome. Am J Hum Genet (2007) 1.05
The active core in a triazole peptide dual-site antagonist of HIV-1 gp120. ChemMedChem (2010) 1.05
Structure-based design, synthesis and validation of CD4-mimetic small molecule inhibitors of HIV-1 entry: conversion of a viral entry agonist to an antagonist. Acc Chem Res (2014) 1.04
Paclitaxel prodrugs: toward smarter delivery of anticancer agents. J Med Chem (2006) 1.03
Impact of linker strain and flexibility in the design of a fragment-based inhibitor. Nat Chem Biol (2009) 1.02
Structure and mechanism of NAD[P]H:quinone acceptor oxidoreductases (NQO). Methods Enzymol (2004) 1.02
Phosphorylation-mediated PTEN conformational closure and deactivation revealed with protein semisynthesis. Elife (2013) 1.02
Molecular mechanism for the regulation of human ACC2 through phosphorylation by AMPK. Biochem Biophys Res Commun (2009) 1.01
Mechanism of anion selectivity and stoichiometry of the Na+/I- symporter (NIS). Proc Natl Acad Sci U S A (2011) 0.99
Hydrogen bonding at a conserved threonine in lentivirus capsid is required for virus replication. J Virol (2003) 0.99
Finding a better path to drug selectivity. Drug Discov Today (2011) 0.99
The binding of HIV-1 protease inhibitors to human serum proteins. Biophys Chem (2003) 0.99
Structural basis for the interaction of unstructured neuron specific substrates neuromodulin and neurogranin with Calmodulin. Sci Rep (2013) 0.98
Structure of a coenzyme A pyrophosphatase from Deinococcus radiodurans: a member of the Nudix family. J Bacteriol (2003) 0.98
Beta-turn Phe in HIV-1 Env binding site of CD4 and CD4 mimetic miniprotein enhances Env binding affinity but is not required for activation of co-receptor/17b site. Biochemistry (2002) 0.98
Long-range cooperative interactions modulate dimerization in SARS 3CLpro. Biochemistry (2006) 0.98
Inhibiting early-stage events in HIV-1 replication by small-molecule targeting of the HIV-1 capsid. J Virol (2012) 0.98
Crystal structure of Pfu, the high fidelity DNA polymerase from Pyrococcus furiosus. Int J Biol Macromol (2008) 0.97
Protease inhibition in African subtypes of HIV-1. AIDS Rev (2003) 0.97
High-affinity inhibition of a family of Plasmodium falciparum proteases by a designed adaptive inhibitor. Biochemistry (2003) 0.97
How much binding affinity can be gained by filling a cavity? Chem Biol Drug Des (2009) 0.97
The catalytic copper of peptidylglycine alpha-hydroxylating monooxygenase also plays a critical structural role. Biophys J (2005) 0.97
Amidation of bioactive peptides: the structure of the lyase domain of the amidating enzyme. Structure (2009) 0.96
Thermodynamics-based drug design: strategies for inhibiting protein-protein interactions. Future Med Chem (2011) 0.96
Mechanism of titin unfolding by force: insight from quasi-equilibrium molecular dynamics calculations. Biophys J (2006) 0.96
Some binding-related drug properties are dependent on thermodynamic signature. Chem Biol Drug Des (2011) 0.96
Novel and efficient synthesis of difficult sequence-containing peptides through O-N intramolecular acyl migration reaction of O-acyl isopeptides. Chem Commun (Camb) (2003) 0.96
Understanding ATP synthesis: structure and mechanism of the F1-ATPase (Review). Mol Membr Biol (2003) 0.96
Mimicking damaged DNA with a small molecule inhibitor of human UNG2. Nucleic Acids Res (2006) 0.95
Thermodynamic rules for the design of high affinity HIV-1 protease inhibitors with adaptability to mutations and high selectivity towards unwanted targets. Int J Biochem Cell Biol (2004) 0.95
Binding thermodynamics of the N-terminal peptide of the CCR5 coreceptor to HIV-1 envelope glycoprotein gp120. Biochemistry (2009) 0.95
Design of potent aspartic protease inhibitors to treat various diseases. Arch Pharm (Weinheim) (2008) 0.95
The 'O-acyl isopeptide method' for the synthesis of difficult sequence-containing peptides: application to the synthesis of Alzheimer's disease-related amyloid beta peptide (Abeta) 1-42. J Pept Sci (2005) 0.94
Differential reactivity between two copper sites in peptidylglycine α-hydroxylating monooxygenase. J Am Chem Soc (2010) 0.94