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Table 2 Summary of docking for all six ligands into protein disulfide isomerase

From: Molecular docking studies of dithionitrobenzoic acid and its related compounds to protein disulfide isomerase: computational screening of inhibitors to HIV-1 entry

   Docking statistics (RMSD-tolerance of 2.0 Å)  
Molecules Number of clusters Cluster rank Lowest binding energy (kcal/mol Number of runs Inferred reactivity
DTNB 8 1 -2.56 2 Non-redox Inhibitory
   2 +17.08 1 Non-redox Inhibitory
   3 +29.52 1 Non-redox Inhibitory
   4 +37.83 1 Non-redox Inhibitory
   5 +57.26 2 Redox Inhibitory
    +64.98 (2nd sub-rank)   Redox Inhibitory
   6 +76.30 1 Non-redox Inhibitory
   7 +82.38 1 Non-redox Inhibitory
   8 +90.87 1 Non-redox Inhibitory
NSC695265 5 1 -2.81 1 Non-redox Inhibitory
   2 +3.24 1 Non-redox Inhibitory
   3 +5.64 5 Non-redox Inhibitory
   4 +8.43 2 Non-redox Inhibitory
    +9.77(2nd sub-rank)   Redox Inhibitory
   5 +9.61 1 Non-redox Inhibitory
Thionitrobenzoic acid 6 1 +7.33 1 Non-redox Inhibitory
   2 +9.46 4 Redox Inhibitory
    +9.68 (2nd sub-rank)   Redox Inhibitory
   3 +12.48 1 Non-redox Inhibitory
   4 +21.07 2 Non-redox Inhibitory
   5 +34.05 1 Non-redox Inhibitory
   6 +36.25 1 Non-redox Inhibitory
2-nitro-5-thiocyanobenzoic acid 6 1 +10.52 2 Non-redox Inhibitory
   2 +14.16 1 Non-redox Inhibitory
   3 +24.91 2 Non-redox Inhibitory
   4 +25.42 3 Non-redox Inhibitory
   5 +31.31 1 Non-redox Inhibitory
   6 +72.55 1 Redox Inhibitory
2-nitro-5-sulfo-sulfonyl-benzoic acid 8 1 +1.45 1 Non-redox Inhibitory
   2 +3.40 1 Non-redox Inhibitory
   3 +5.56 1 Non-redox Inhibitory
   4 +5.82 1 Non-redox Inhibitory
   5 +6.19 1 Redox Inhibitory
   6 +8.48 3 Non-redox Inhibitory
   7 +23.72 1 Non-redox Inhibitory
   8 +44.52 1 Redox Inhibitory
NSC517871 7 1 -1.12 2 Non-redox Inhibitory
   2 +0.26 1 Non-redox Inhibitory
   3 +2.77 2 Non-redox Inhibitory
    +13.37 (2nd sub-rank)   Redox Inhibitory
   4 +10.25 1 Non-redox Inhibitory
   5 +10.67 1 Non-redox Inhibitory
   6 +11.01 1 Non-redox Inhibitory
   7 +12.32 2 Non-redox Inhibitory