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

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 (2^nd 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(2^nd 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 (2^nd 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 (2^nd 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