<p>Representative MD structures (cartoon and carbon atoms in cyan) and corresponding crystal structures (cartoon and carbon atoms in grey) are overlaid for A) LDHA:AJ1 and B) LDHA:1E7. Selected binding site residues are labeled and shown in thin lines, while ligands are shown in thick sticks. Dashed lines represent polar interactions. Other atoms are colored: oxygen, red; nitrogen, blue; sulfur, yellow; chlorine, green.</p
<p>(A) The sequence of AFL six repetitions with indication of main secondary structure elements. Ami...
<p>Binding mode of ZINC72194123 (blue) and ZINC03871633 (yellow) is shown in ball and stick model wi...
<p>Side chains of amino acid residues within 5 Å of the ligand are rendered as stick figures. Red, o...
<p>Representative MD snapshots of LDHA:0SN (carbon atoms in cyan) and LDHA:1E4 (carbon atoms in mage...
<p>A) A representative MD snapshot of LDHA:NHI<sub>A</sub>, with coloring scheme identical to <a hre...
<p>For subfigures a, b and c; the protein residues and ligands are in line and stick representations...
<p>Residues of Lyr and Bar are colored green and magenta, respectively. The docked substrates presen...
<p>PA<sub>N</sub><sup>ΔLoop</sup> is shown as gray cartoon. Compounds are shown as ball-and-stick mo...
<p>α-KG co-crystallized (in green) and docked (in red) binding poses. 3195 chemical structure (inser...
<p>The labelled key amino acids are represented as a stick model with carbon atom as green, and othe...
<p>(A) Crucial residues of Lyr, Bar, SpAlr and BsAlr in the binding cavities. (B) Superposition of b...
<p>The carbon atoms of Lyr, Bar, SpAlr, and BsAlr are shown in green, magenta, yellow, and cyan, res...
<p>FhCL3 residues interacting with Nitrile (A), HTS12701 (B), BTB03219 (C). Ligands (violet) and pro...
<p>(A) Alignment of SAM poses with and without metal. Cyan structure represents without metal (apo-C...
<p>(A) Interaction between myristic acid (MYR, magenta) and MltR (yellow). Hydrogen bonds are shown ...
<p>(A) The sequence of AFL six repetitions with indication of main secondary structure elements. Ami...
<p>Binding mode of ZINC72194123 (blue) and ZINC03871633 (yellow) is shown in ball and stick model wi...
<p>Side chains of amino acid residues within 5 Å of the ligand are rendered as stick figures. Red, o...
<p>Representative MD snapshots of LDHA:0SN (carbon atoms in cyan) and LDHA:1E4 (carbon atoms in mage...
<p>A) A representative MD snapshot of LDHA:NHI<sub>A</sub>, with coloring scheme identical to <a hre...
<p>For subfigures a, b and c; the protein residues and ligands are in line and stick representations...
<p>Residues of Lyr and Bar are colored green and magenta, respectively. The docked substrates presen...
<p>PA<sub>N</sub><sup>ΔLoop</sup> is shown as gray cartoon. Compounds are shown as ball-and-stick mo...
<p>α-KG co-crystallized (in green) and docked (in red) binding poses. 3195 chemical structure (inser...
<p>The labelled key amino acids are represented as a stick model with carbon atom as green, and othe...
<p>(A) Crucial residues of Lyr, Bar, SpAlr and BsAlr in the binding cavities. (B) Superposition of b...
<p>The carbon atoms of Lyr, Bar, SpAlr, and BsAlr are shown in green, magenta, yellow, and cyan, res...
<p>FhCL3 residues interacting with Nitrile (A), HTS12701 (B), BTB03219 (C). Ligands (violet) and pro...
<p>(A) Alignment of SAM poses with and without metal. Cyan structure represents without metal (apo-C...
<p>(A) Interaction between myristic acid (MYR, magenta) and MltR (yellow). Hydrogen bonds are shown ...
<p>(A) The sequence of AFL six repetitions with indication of main secondary structure elements. Ami...
<p>Binding mode of ZINC72194123 (blue) and ZINC03871633 (yellow) is shown in ball and stick model wi...
<p>Side chains of amino acid residues within 5 Å of the ligand are rendered as stick figures. Red, o...
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