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Table 6 Assessment of LeDock using 17 crystal structures of MST3 which have the best sequence identity with our target

From: An integrated approach towards the development of novel antifungal agents containing thiadiazole: synthesis and a combined similarity search, homology modelling, molecular dynamics and molecular docking study

PDB ID Ligand PUBCHEM CID IC50 (µM) LeDock (kcal/mol) RMSD (Å)
4QMN Bosutinib 5328940 0.003 − 9.36 ± 0.03 2.20 ± 0.38
4QMY Staurosporine 44259 0.004 − 8.86 ± 0.06 0.86 ± 0.01
4QMT Hesperadin 10142586 0.01 − 9.86 ± 0.04 1.20 ± 0.17
4W8E PF-06645342 91623338 0.0121 − 8.39 ± 0.03 1.79 ± 0.18
4QMP CDK1/2_Inhibitor_III 5330812 0.014 − 9.28 ± 0.03 1.76 ± 0.12
4QMO PKR_Inhibitor_C16 67016828 0.019 − 7.64 ± 0.02 0.23 ± 0.04
4QMV PF-03814735 51346455 0.023 − 9.53 ± 0.07 0.67 ± 0.02
4QMW PP-121 24905142 0.086 − 8.34 ± 0.01 0.42 ± 0.06
4QO9 Danusertib 11442891 0.16 − 7.86 ± 0.01 0.41 ± 0.07
4U8Z PF-06447475 72706840 0.178 − 7.62 ± 0.02 0.33 ± 0.03
4QMZ Sunitinib 5329102 0.21 − 8.54 ± 0.05 2.49 ± 0.05
4QMQ CP-673451 10158940 0.26 − 8.98 ± 0.02 0.95 ± 0.04
4QMM AT-9283 11696609 0.46 − 8.53 ± 0.05 1.22 ± 0.25
4QMU JNJ-7706621 5330790 1.3 − 8.08 ± 0.02 1.20 ± 0.77
4QMS Dasatinib 3062316 7.4 − 8.83 ± 0.41 3.86 ± 1.63
4QMX Saracatinib 10302451 11 − 7.50 ± 0.05 1.23 ± 0.11
4QNA Tp-Fragment 6806574 23 − 5.50 ± 0.06 5.58 ± 0.07
     0.74 ± 0.02* 78.43 ± 3.40**
  1. * Pearson correlation (r) value calculated using the docking scores and IC50 values
  2. ** Percent of success rate for pose prediction within the best-scored pose