Table IV (B) Water involved in the interaction inside active site cleft of the enzyme-inhibitor complexes

E-64-C (I):O18

232:OH2

2.98^**

E-64-C(II):O18

389:OH2

2.60^**

Caricain + E-64-C

E-64-C:O18

1468:OH2

3.47^**

E-64-C:O17

1520:OH2

3.46

Chymopapain + E-64-C

E-64-C:O18

1464:OH2

2.69^**

E-64-C:O9

1317:OH2

3.20

Actinidin + E-64-C

E-64-C:O18

1489:OH2

2.85^**

E-64-C:O9

1152:OH2

3.32

E-64-C:O1

1454:OH2

3.21

CalotropinDI + E-64-C

E-64-C:O18

445:OH2

3.09^**

E-64-C:O18

441:OH2

3.29^**

E-64-C:O17

455:OH2

3.21

E-64-C:O9

1299:OH2

2.84

E-64-C:O5

1406:OH2

3.41

1299:OH2

1406:OH2

3.16

Papain + E-64[19]

E-64:O18

217:OH2

2.67^**

E-64:N17

216:OH2

2.45^*

Actinidin + E-64[20]

E-64:O18

582H:OH2

2.81^**

E-64:N17

257H:OH2

3.23^*

E-64:N15

54H:OH2

3.01

E-64:N17

54:OH2

3.57

E-64:N15

54:OH2

3.01

Caricain + E-64[21]

E-64:O18

310H:O

2.98^**

Chymopapain + E-64

E-64:O18

302:OH2

3.21^**

E-64:O9

1357:OH2

2.85

E-64:N18

1128:OH2

3.14

CalotropinDI + E-64

E-64:O18

196:OH2

2.91^**

E-64:O17

196:OH2

3.39

E-64:O9

1370:OH2

2.94

E-64:N15

1310:OH2

3.43^*

E-64:N18

1625:OH2

3.25

E-64:N18

1363:OH2

3.06

E-64:N17

1310:OH2

3.22^*