<p>(A) S1-S2 region of cathepsin K (shown as transparent surface and tan sticks) with a docked substrate molecule (orange sticks). Interatomic distances limiting the width of the S2-S1 cleft are marked by arrows. (B) Superposition of average MD conformers of cathepsin K in free form or in complexes with the substrate AGLKEDDA, C4S (all three binding modes), NSC13345 or NSC94914, respectively. The representation highlights the variability of the region. (C) Distribution of interatomic distances in MD simulations of cathepsin K in free form, substrate-bound form and in complexes with allosteric effectors, respectively. The distribution of distances in all non-redundant X-ray structures is given for comparison. All populations were segregated ...
<p>(A) The repertoire of binding affinities (parameter <i>α</i>) and catalytic rates (parameter <i>β...
<p>A) Variation of the atomic distance d(R/H681, CA - H679’, O) as a characteristic proximal inter-s...
In this study, we compare the calculated and experimental binding free energies for a combinatorial ...
<p>(A) Projection of MD conformers of cathepsin K onto the PC1/PC2 plane of the conformational space...
<p>(A) Structural formulas of the identified modifiers. (B) The locations of six potential allosteri...
Allosteric targeting is progressively gaining ground as a strategy in drug design. Its success, howe...
<p>The snapshots of the mini-chain and mature domain complexes before simulations (<i>left</i>) and ...
Supplementary data of "Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine ...
Supplementary data of "Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine ...
<p>(a) Left: Experimental scattering curve for the CNPase catalytic domain (red dots) overlaid with ...
<p>Representative structure models clustered from MD simulation trajectories for trypsin complex wit...
Cathepsins are mammalian papain-like cysteine proteases that play an important role in numerous phys...
AbstractPrediction of three-dimensional structure of cathepsins, and molecular dynamics simulations ...
Supplementary data of "Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine ...
ABSTRACT: The solution conformation of potato carboxypeptidase inhibitor (CPI) has been investigated...
<p>(A) The repertoire of binding affinities (parameter <i>α</i>) and catalytic rates (parameter <i>β...
<p>A) Variation of the atomic distance d(R/H681, CA - H679’, O) as a characteristic proximal inter-s...
In this study, we compare the calculated and experimental binding free energies for a combinatorial ...
<p>(A) Projection of MD conformers of cathepsin K onto the PC1/PC2 plane of the conformational space...
<p>(A) Structural formulas of the identified modifiers. (B) The locations of six potential allosteri...
Allosteric targeting is progressively gaining ground as a strategy in drug design. Its success, howe...
<p>The snapshots of the mini-chain and mature domain complexes before simulations (<i>left</i>) and ...
Supplementary data of "Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine ...
Supplementary data of "Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine ...
<p>(a) Left: Experimental scattering curve for the CNPase catalytic domain (red dots) overlaid with ...
<p>Representative structure models clustered from MD simulation trajectories for trypsin complex wit...
Cathepsins are mammalian papain-like cysteine proteases that play an important role in numerous phys...
AbstractPrediction of three-dimensional structure of cathepsins, and molecular dynamics simulations ...
Supplementary data of "Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine ...
ABSTRACT: The solution conformation of potato carboxypeptidase inhibitor (CPI) has been investigated...
<p>(A) The repertoire of binding affinities (parameter <i>α</i>) and catalytic rates (parameter <i>β...
<p>A) Variation of the atomic distance d(R/H681, CA - H679’, O) as a characteristic proximal inter-s...
In this study, we compare the calculated and experimental binding free energies for a combinatorial ...