Table 1

Docking and scoring studies of experimentally reported trypsin binding molecules using Sanjeevini

Sl. No.

PDBIDa

Ligand (Molecular formula)

EXBFE (kcal/mol)#

PBFE (kcal/mol)b

PBFE

(kcal/mol)c


1

1BRA

C7H8N2

-2.496

-4.92

-4.59

2

1F0T

C19H19N5O4S2

-8.29

-6.92

-7.35

3

1F0U

C27H30N4O3

-9.89

-8.98

-6.96

4

1MTW

C26H28N4O3

-10.076

-7.84

-6.64

5

1PPC

C27H31N5O4S

-8.8

-8.46

-6.85

6

1TNH

C7H9FN

-4.59

-4.49

-4.28

7

1TNI

C10H15N

-2.32

-3.74

-3.53

8

1TNJ

C8H12N

-2.67

-3.72

-3.77

9

1TNK

C9H14N

-2.03

-3.81

-3.51

10

1TNL

C9H12N

-2.56

-3.56

-3.99

11

1TPP

C10H12N2O3

-7.95

-6.05

-5.55

12

3PTB

C7H8N2

-6.46

-5.36

-5.27

13

1S0R/1S0Q

C8H10N3O1

-5.71

-5.25

-5.59

14

1S0R/1S0Q

C8H11N2O1

-6.04

-5.37

-5.51

15

1S0R/1S0Q

C7H10N3

-6.95

-5.16

-5.99

16

1S0R/1S0Q

C7H9N2

-6.35

-5.26

-5.12

17

1S0R/1S0Q

C8H11N2

-6.59

-5.33

-5.56

18

1S0R/1S0Q

C9H13N2

-6.07

-5.01

-5.41

19

1S0R/1S0Q

C10H15N2

-6.14

-5

-5.55

20

1S0R/1S0Q

C10H15N2 (iso)

-5.42

-5.26

-5.79

21

1S0R/1S0Q

C11H17N2

-6.26

-5

-6.08

22

1S0R/1S0Q

C12H19N2

-6.5

-5.45

-6.55

23

1S0R/1S0Q

C13H21N2

-6.97

-5.82

-6.53


# Experimental binding free energies of trypsin binding molecules.

a Protein Data Bank ID

b Predicted binding free energies of trypsin binding molecules in Case Study 1.

c Predicted binding free energies of trypsin binding molecules in Case Study 2.

Jayaram et al. BMC Bioinformatics 2012 13(Suppl 17):S7   doi:10.1186/1471-2105-13-S17-S7

Open Data