<p>Binding mode of ZINC72194123 (blue) and ZINC03871633 (yellow) is shown in ball and stick model with bound ligand (green). Important residues are highlighted, including magnesium ions (green sphere) and water molecules (cyan sphere).</p
<p>The final snapshot of the 5 ns MD trajectory is rendered in white capped stick models. Fitting sp...
The relative energies of different coordination modes (bidentate, monodentate, syn, and anti) of a c...
<p>Representative snapshots taken from the MD simulation of ligand 1 within the new binding pocket (...
<p>Both ligand and binding site plasticity contributes to changes in the binding mode between the li...
The ligand-binding pockets of GPR34 (A), GPR174 (B), S1P1 (C, PDB: 7td3), LPA1 (D, PDB: 7dt0), GPR11...
<p>Representative MD structures (cartoon and carbon atoms in cyan) and corresponding crystal structu...
<p>(a) Comparison of the initial binding mode of GABA (from which the dissociation simulation was st...
(A) Tetrahedral coordination of a Zn2+ ion (a red ball) with four Cys residues (stick model) is show...
<p>Main receptor-interacting residues are labelled at their C-αatoms. Intermolecular hydrogen bonds ...
<p>(A) Alignment of SAM poses with and without metal. Cyan structure represents without metal (apo-C...
Only the protomer A is shown in green. Zn(II) atoms are represented as small green spheres and their...
<p>NDM-1 and compound 4 is shown as solid ribbon model and a stick model. Water-bridge and two zinc ...
<p>(A) Crucial residues of Lyr, Bar, SpAlr and BsAlr in the binding cavities. (B) Superposition of b...
<p>(A) Grey defines the molecular surface and the cartoon represents the secondary structure of <i>M...
<p>For 10 of the 30 ligand the rank 1 ligand is a native-like binding mode as for a) target 1O3P. Fo...
<p>The final snapshot of the 5 ns MD trajectory is rendered in white capped stick models. Fitting sp...
The relative energies of different coordination modes (bidentate, monodentate, syn, and anti) of a c...
<p>Representative snapshots taken from the MD simulation of ligand 1 within the new binding pocket (...
<p>Both ligand and binding site plasticity contributes to changes in the binding mode between the li...
The ligand-binding pockets of GPR34 (A), GPR174 (B), S1P1 (C, PDB: 7td3), LPA1 (D, PDB: 7dt0), GPR11...
<p>Representative MD structures (cartoon and carbon atoms in cyan) and corresponding crystal structu...
<p>(a) Comparison of the initial binding mode of GABA (from which the dissociation simulation was st...
(A) Tetrahedral coordination of a Zn2+ ion (a red ball) with four Cys residues (stick model) is show...
<p>Main receptor-interacting residues are labelled at their C-αatoms. Intermolecular hydrogen bonds ...
<p>(A) Alignment of SAM poses with and without metal. Cyan structure represents without metal (apo-C...
Only the protomer A is shown in green. Zn(II) atoms are represented as small green spheres and their...
<p>NDM-1 and compound 4 is shown as solid ribbon model and a stick model. Water-bridge and two zinc ...
<p>(A) Crucial residues of Lyr, Bar, SpAlr and BsAlr in the binding cavities. (B) Superposition of b...
<p>(A) Grey defines the molecular surface and the cartoon represents the secondary structure of <i>M...
<p>For 10 of the 30 ligand the rank 1 ligand is a native-like binding mode as for a) target 1O3P. Fo...
<p>The final snapshot of the 5 ns MD trajectory is rendered in white capped stick models. Fitting sp...
The relative energies of different coordination modes (bidentate, monodentate, syn, and anti) of a c...
<p>Representative snapshots taken from the MD simulation of ligand 1 within the new binding pocket (...
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