Model of the 10-mer bound to 5/B/6 MBL. The lowest energy HADDOCK structure is given, while a representative structure from the seven other clusters is given in S5 Fig. The coloring of secondary structural elements for the 5/B/6 MBL follows Fig 2, and the red, blue and green sticks denote K78, K104, and K107, respectively. The 10-mer is shown as salmon sticks and the two Zn2+ ions are light blue spheres. A) The overall structure of the enzyme-10-mer complex. B) A closer view of the enzyme-10-mer interaction site.</p
Using the SIBFA polarizable molecular mechanics procedure, we analyze the binding energy of a bimeta...
<p>(<b>A</b>) Five docking structure of <b>10</b> with the lowest energies in the active site of LSD...
<p>A) Average structure of the last 20 ns of MD simulation of the model after SMD. B) Detail of the ...
<p>A network of direct and water-mediated interactions between (L)-malate and enzyme residues and Mg...
<p>Cartoon representations of the dimer subunits are coloured grey and green. (L)-malate and Mg- ADP...
Secondary structural elements are colored deep teal for beta sheets and orange for alpha helices; wh...
<p>(A) Crystal structure of 11-mer TRAP (PDB code: 1C9S). Subunits and bound tryptophans are shown i...
<p>(A) Surface representation of the Der p 7-WH9 complex. The Der p 7 is colored in yellow. The loop...
<p>(A) The whole complex structure. CYP2B6.1 is shown by ribbon, heme and AM are shown by ball-and-s...
Metallo-β-lactamases (MβLs) are Zn(II)-based bacterial enzymes that hydrolyze β-lactam antibiotics, ...
<p>NDM-1 and compound 4 is shown as solid ribbon model and a stick model. Water-bridge and two zinc ...
<div><p>(A) Movement of block 5 between open (red) and closed (green) structural forms based on alig...
<p>Solution structure of PHD domain of human MLL5 (A) The backbone trace of the 20 structures compri...
AbstractMerck Sharp & Dohme Research Laboratories has developed enzyme-inhibitor modeling procedures...
(a) The MWC model for hemoglobin [3]. All four subunits are simultaneously in either an R (Relaxed) ...
Using the SIBFA polarizable molecular mechanics procedure, we analyze the binding energy of a bimeta...
<p>(<b>A</b>) Five docking structure of <b>10</b> with the lowest energies in the active site of LSD...
<p>A) Average structure of the last 20 ns of MD simulation of the model after SMD. B) Detail of the ...
<p>A network of direct and water-mediated interactions between (L)-malate and enzyme residues and Mg...
<p>Cartoon representations of the dimer subunits are coloured grey and green. (L)-malate and Mg- ADP...
Secondary structural elements are colored deep teal for beta sheets and orange for alpha helices; wh...
<p>(A) Crystal structure of 11-mer TRAP (PDB code: 1C9S). Subunits and bound tryptophans are shown i...
<p>(A) Surface representation of the Der p 7-WH9 complex. The Der p 7 is colored in yellow. The loop...
<p>(A) The whole complex structure. CYP2B6.1 is shown by ribbon, heme and AM are shown by ball-and-s...
Metallo-β-lactamases (MβLs) are Zn(II)-based bacterial enzymes that hydrolyze β-lactam antibiotics, ...
<p>NDM-1 and compound 4 is shown as solid ribbon model and a stick model. Water-bridge and two zinc ...
<div><p>(A) Movement of block 5 between open (red) and closed (green) structural forms based on alig...
<p>Solution structure of PHD domain of human MLL5 (A) The backbone trace of the 20 structures compri...
AbstractMerck Sharp & Dohme Research Laboratories has developed enzyme-inhibitor modeling procedures...
(a) The MWC model for hemoglobin [3]. All four subunits are simultaneously in either an R (Relaxed) ...
Using the SIBFA polarizable molecular mechanics procedure, we analyze the binding energy of a bimeta...
<p>(<b>A</b>) Five docking structure of <b>10</b> with the lowest energies in the active site of LSD...
<p>A) Average structure of the last 20 ns of MD simulation of the model after SMD. B) Detail of the ...