<p><b>(A) 1c2t; (B) 1jcl.</b> The transition states are shown in ball and stick model, and the active site residues in stick model. Atoms O, N, and C in crystal structures are colored in red, teal, and gray, respectively. The matched structures based on complex active site model are shown in pink, and in green for matched structures based on minimal active site model.</p
<p>Transition state configurations obtained at were classified as reversed, neutral or on-pathway a...
<p>The thermodynamic parameters of binding and the colors of the shapes are same as in <a href="http...
<p>Overlaid snapshots of the ribbon diagrams of NDM-1 Cα atoms and VNI-41 compound around the active...
<p>The X-ray structure and the structures of the mutated models' carbons are colored in cyan, optimi...
<p>Left, the YghZ tetramer viewed along the four-fold axis. Putative active site residues are depict...
<p><b>Side chain repacking results for scaffolds: (A) 1c2t; (B) 1jcl.</b> The transition states are ...
<p><b>.</b> Native state-specific contacts with different probability formed in are mapped onto the...
<p>The sGCα and sGCβ were separately aligned with AC domains C1 and C2, respectively. A. Overall vie...
<p>For subfigures a, b and c; the protein residues and ligands are in line and stick representations...
<p>(A) C5 (B) C13 (C) C14 and (D) C15 complexes. The amino acid residues are shown in thin stick for...
<p>Ligand G<sub>3</sub>T is shown in stick while MTHase is shown in light blue ribbon. The key MTHas...
<p>Lyr, Bar, BsAlr (PDB code: 1L6G), SpAlr (PDB code: 3S46), and SlAlr (PDB code: 1VFS) are colored ...
<p>(A) WT; (B) Pmut. Pair mutation sites were shown with sticks: magenta represented L175 in WT and ...
<p>Superposition of (A) set 1 and (B) set2 intermediate start structures (superimposed on α-helix of...
<p>Relative orientation of the functional surfaces in the model of active, nonphosphorylated (A) and...
<p>Transition state configurations obtained at were classified as reversed, neutral or on-pathway a...
<p>The thermodynamic parameters of binding and the colors of the shapes are same as in <a href="http...
<p>Overlaid snapshots of the ribbon diagrams of NDM-1 Cα atoms and VNI-41 compound around the active...
<p>The X-ray structure and the structures of the mutated models' carbons are colored in cyan, optimi...
<p>Left, the YghZ tetramer viewed along the four-fold axis. Putative active site residues are depict...
<p><b>Side chain repacking results for scaffolds: (A) 1c2t; (B) 1jcl.</b> The transition states are ...
<p><b>.</b> Native state-specific contacts with different probability formed in are mapped onto the...
<p>The sGCα and sGCβ were separately aligned with AC domains C1 and C2, respectively. A. Overall vie...
<p>For subfigures a, b and c; the protein residues and ligands are in line and stick representations...
<p>(A) C5 (B) C13 (C) C14 and (D) C15 complexes. The amino acid residues are shown in thin stick for...
<p>Ligand G<sub>3</sub>T is shown in stick while MTHase is shown in light blue ribbon. The key MTHas...
<p>Lyr, Bar, BsAlr (PDB code: 1L6G), SpAlr (PDB code: 3S46), and SlAlr (PDB code: 1VFS) are colored ...
<p>(A) WT; (B) Pmut. Pair mutation sites were shown with sticks: magenta represented L175 in WT and ...
<p>Superposition of (A) set 1 and (B) set2 intermediate start structures (superimposed on α-helix of...
<p>Relative orientation of the functional surfaces in the model of active, nonphosphorylated (A) and...
<p>Transition state configurations obtained at were classified as reversed, neutral or on-pathway a...
<p>The thermodynamic parameters of binding and the colors of the shapes are same as in <a href="http...
<p>Overlaid snapshots of the ribbon diagrams of NDM-1 Cα atoms and VNI-41 compound around the active...