Implications of protein flexibility for drug discovery (Q35167908)

6 August 2017

title

Implications of protein flexibility for drug discovery (English)

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6 August 2017

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Simon J Teague

1

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6 August 2017

publication date

1 July 2003

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Nature Reviews Drug Discovery

6 August 2017

language of work or name

English

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published in

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6 August 2017

volume

2

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6 August 2017

issue

7

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6 August 2017

page(s)

527-541

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publication type of scholarly work

6 August 2017

review article

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Designing non-peptide peptidomimetics in the 21st century: inhibitors targeting conformational ensembles.

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Enzymology. A moving story

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Enzyme dynamics during catalysis

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Conformational switching in an aspartic proteinase

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The crystal structures of recombinant glycosylated human renin alone and in complex with a transition state analog inhibitor

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Multiple diverse ligands binding at a single protein site: a matter of pre-existing populations

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A relationship between protein stability and protein function

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Hydrogen Bonding, Hydrophobic Interactions, and Failure of the Rigid Receptor Hypothesis

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Structure of acetylcholinesterase complexed with E2020 (Aricept): implications for the design of new anti-Alzheimer drugs

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Positions of His-64 and a bound water in human carbonic anhydrase II upon binding three structurally related inhibitors

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Thienothiopyran-2-sulfonamides: novel topically active carbonic anhydrase inhibitors for the treatment of glaucoma

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Increased protein backbone conformational entropy upon hydrophobic ligand binding

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A succession of substrate induced conformational changes ensures the amino acid specificity of Thermus thermophilus prolyl-tRNA synthetase: comparison with histidyl-tRNA synthetase

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The application of thermodynamic methods in drug design

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Side-chain flexibility in proteins upon ligand binding

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High resolution structures of HIV-1 RT from four RT-inhibitor complexes

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Rational design of potent human transthyretin amyloid disease inhibitors

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Structure of the binding site for nonnucleoside inhibitors of the reverse transcriptase of human immunodeficiency virus type 1

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Mechanism of inhibition of HIV-1 reverse transcriptase by non-nucleoside inhibitors

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A new allosteric site in glycogen phosphorylase b as a target for drug interactions

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The structure of glycogen phosphorylase b with an alkyldihydropyridine-dicarboxylic acid compound, a novel and potent inhibitor

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Anilinoquinazoline inhibitors of fructose 1,6-bisphosphatase bind at a novel allosteric site: synthesis, in vitro characterization, and X-ray crystallography

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Allosteric modifiers of hemoglobin: 2-[4-[[(3,5-disubstituted anilino)carbonyl]methyl]phenoxy]-2-methylpropionic acid derivatives that lower the oxygen affinity of hemoglobin in red cell suspensions, in whole blood, and in vivo in rats

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Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site

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Mechanism of inhibition of cholinesterases by huperzine A

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Mechanism by which mutations at his274 alter sensitivity of influenza a virus n1 neuraminidase to oseltamivir carboxylate and zanamivir

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Predicting and harnessing protein flexibility in the design of species-specific inhibitors of thymidylate synthase1,21Escherichia coli thymidylate synthase numbering is used unless otherwise noted.2PDB coordinates have been deposited with the RCSB wi

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Conformational dynamics along an enzymatic reaction pathway: thymidylate synthase, "the movie".

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Dihydropyrancarboxamides Related to Zanamivir: A New Series of Inhibitors of Influenza Virus Sialidases. 2. Crystallographic and Molecular Modeling Study of Complexes of 4-Amino-4H-pyran-6-carboxamides and Sialidase from Influenza Virus Types A and B

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Crystal structures of cytochrome P-450CAM complexed with camphane, thiocamphor, and adamantane: factors controlling P-450 substrate hydroxylation

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The human nuclear xenobiotic receptor PXR: structural determinants of directed promiscuity

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Structural mechanisms of QacR induction and multidrug recognition

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Building blocks, hinge-bending motions and protein topology

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Binding of small molecules to an adaptive protein-protein interface

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Crystal structure of cytochrome P450 14 -sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with azole inhibitors

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Binding of the second generation non-nucleoside inhibitor S-1153 to HIV-1 reverse transcriptase involves extensive main chain hydrogen bonding

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Domain Flexibility in Retroviral Proteases: Structural Implications for Drug Resistant Mutations,

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A major role for a set of non-active site mutations in the development of HIV-1 protease drug resistance

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Conformational change of elongation factor Tu (EF-Tu) induced by antibiotic binding. Crystal structure of the complex between EF-Tu.GDP and aurodox

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Deciphering common failures in molecular docking of ligand-protein complexes.

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Specificity of ligand binding in a buried nonpolar cavity of T4 lysozyme: linkage of dynamics and structural plasticity

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The sensitivity of the results of molecular docking to induced fit effects: application to thrombin, thermolysin and neuraminidase

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Protein flexibility and drug design: how to hit a moving target.

31 March 2020

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Complexity and simplicity of ligand-macromolecule interactions: the energy landscape perspective

31 March 2020

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Structure of acetylcholinesterase complexed with the nootropic alkaloid, (-)-huperzine A

31 March 2020

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Refined 1.8 A structure of human aldose reductase complexed with the potent inhibitor zopolrestat

31 March 2020

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A 'specificity' pocket inferred from the crystal structures of the complexes of aldose reductase with the pharmaceutically important inhibitors tolrestat and sorbinil

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Active site plasticity in D-amino acid oxidase: a crystallographic analysis

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The structural and electronical factors that contribute affinity for the time-dependent inhibition of PGHS-1 by indomethacin, diclofenac and fenamates

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Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents

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Crystal structures of cystathionine gamma-synthase inhibitor complexes rationalize the increased affinity of a novel inhibitor

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The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen

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Molecular basis of agonism and antagonism in the oestrogen receptor

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Conformational changes in Leishmania mexicana glyceraldehyde-3-phosphate dehydrogenase induced by designed inhibitors

31 March 2020

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Human liver glycogen phosphorylase inhibitors bind at a new allosteric site

31 March 2020

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Complexes of HIV-1 reverse transcriptase with inhibitors of the HEPT series reveal conformational changes relevant to the design of potent non-nucleoside inhibitors

31 March 2020

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Molecular Recognition of Cyclic Urea HIV-1 Protease Inhibitors

31 March 2020

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Crystal structures of HIV-2 protease in complex with inhibitors containing the hydroxyethylamine dipeptide isostere

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Bis tertiary amide inhibitors of the HIV-1 protease generated via protein structure-based iterative design.

31 March 2020

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Structural mechanism for statin inhibition of HMG-CoA reductase

31 March 2020

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NMR characterization of the metallo-beta-lactamase from Bacteroides fragilis and its interaction with a tight-binding inhibitor: role of an active-site loop

31 March 2020

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Crystal structures of MMP-1 and -13 reveal the structural basis for selectivity of collagenase inhibitors

31 March 2020

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Solution structure and backbone dynamics of the catalytic domain of matrix metalloproteinase-2 complexed with a hydroxamic acid inhibitor

31 March 2020

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The 1.8-A crystal structure of a matrix metalloproteinase 8-barbiturate inhibitor complex reveals a previously unobserved mechanism for collagenase substrate recognition

31 March 2020

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Crystal Structure of Nitric Oxide Synthase Bound to Nitro Indazole Reveals a Novel Inactivation Mechanism

31 March 2020

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Structure-based development of anticancer drugs: complexes of NAD(P)H:quinone oxidoreductase 1 with chemotherapeutic quinones

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Structural basis of inhibitor selectivity in MAP kinases

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The catalytic mechanism of cytochrome P450 BM3 involves a 6 Å movement of the bound substrate on reduction

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Inhibitor-induced conformational change in cytochrome P-450CAM

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Crystal structures of metyrapone- and phenylimidazole-inhibited complexes of cytochrome P-450cam

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Structure-based design of the first potent and selective inhibitor of human non-pancreatic secretory phospholipase A2

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The crystal structure of human α‐thrombin complexed with LY178550, a nonpeptidyl, active site‐directed inhibitor

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The crystal structures of human α-thrombin complexed with active site-directed diamino benzo[b] thiophene derivatives: A binding mode for a structurally novel class of inhibitors

31 March 2020

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Design of highly potent noncovalent thrombin inhibitors that utilize a novel lipophilic binding pocket in the thrombin active site

31 March 2020

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Structure-based design of inhibitors specific for bacterial thymidylate synthase

31 March 2020

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Loop and subdomain movements in the mechanism of Escherichia coli dihydrofolate reductase: crystallographic evidence

31 March 2020

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The morph server: a standardized system for analyzing and visualizing macromolecular motions in a database framework

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MolMovDB: analysis and visualization of conformational change and structural flexibility

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31 March 2020

Identifiers

DOI

10.1038/NRD1129

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Dimensions publication ID

6 August 2017

1026168418

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