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note
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The three-dimensional structure of luteolinidin was sketched and energy minimized using Sybyl-X1.2 (Tripos Inc.), and then docked into the CD38 active site using Gold v5.0 (CCDC, Cambridge, UK) with the automatic settings of the genetic algorithm and the Goldscore fitness function. The coordinates of CD38 protein were prepared from the 3dzg PDB entry. All amino acid residues of chain A and the water molecule bridging Leu145 and Leu123 backbone atoms were extracted from the file and protonated using Sybyl-X1.2. The binding site was defined using a 10 Å radius sphere centered on the water molecule. The water molecule was considered as freely spinning and displaceable during the docking of luteolinidin. The docking outputs a homogeneous set of four poses (the RMSD deviation measured from the coordinates of the best pose is smaller than 1.6 Å), with good fitness values (from 63.1 to 66.87, including a minimal contribution of 17.3 for the hydrogen bonding component).
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