Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKA-21.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7 8 9 10
poly-Ala
A
A
A
 A
G
G
 A
A
A
A

Grey: Restrictive positions; only 1 or 2 residues predicted after FoldX analysis

Yellow: Tolerant positions; more than 10 residues predicted after FoldX analysis

 

WT ligand    

(Help)

Intraclash 6.140 ΔGbinding -1.157
TOTAL
 4.983
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.171
Van der Waals -2.179 Backbone clash 0.069
Electrostatics 0.033 Helix dipole 0.000
Solvation Polar 2.019 Water bridges -0.043
Solvation Hyd -3.110 Disulfide 0.000
VdW clashes 0.335 Electrost. Kon -0.014
Entropy sc 0.149 Part.cov.bonds 0.000
Entropy mc

1.481

 ΔGstability

47.601
       

Predicted ligand sequences for model [PIN3_1CKA-21.PDB]

(from FoldX scoring matrices).
If your favourite sequence is not included in this list, please visit the ADAN section Prediction from a query sequence).
 
  PIN3_1CKA-21.PDB  

(data)
# Predicted Sequences Value Calculate
1 RWKIGIPHRR 0.0
2 RWKIGFPHRR 0.03
3 RWKIGMPHRR 0.04
4 RWFIGIPHRR 0.04
5 HWKIGIPHRR 0.05
6 RWRIGIPHRR 0.05
7 RWFIGFPHRR 0.07
8 QWKIGIPHRR 0.07
9 RWRIGFPHRR 0.08
10 RWFIGMPHRR 0.08
11 HWKIGFPHRR 0.08
12 HWKIGMPHRR 0.09
13 HWFIGIPHRR 0.09
14 RWRIGMPHRR 0.09
15 QWKIGFPHRR 0.1
16 HWRIGIPHRR 0.1
17 QWRIGIPHRR 0.12
18 QWKIGMPHRR 0.12
19 QWFIGIPHRR 0.12
20 HWFIGFPHRR 0.12
21 HWRIGFPHRR 0.13
22 HWRIGMPHRR 0.14
23 HWFIGMPHRR 0.14
24 QWRIGFPHRR 0.15
25 QWFIGFPHRR 0.15
26 QWFIGMPHRR 0.16
27 QWRIGMPHRR 0.16
28 RWKLGIPHRR 0.3
29 RWKIGITHRR 0.31
30 RWKLGFPHRR 0.33
31 RWKRGIPHRR 0.34
32 RWKLGMPHRR 0.34
33 RWKIGFTHRR 0.34
34 RWFLGIPHRR 0.34
35 RWKIGMTHRR 0.35
36 RWRIGITHRR 0.35
37 HWKLGIPHRR 0.35
38 RWFIGITHRR 0.35
39 RWRLGIPHRR 0.35
40 RWKIHIPHRR 0.36
41 HWKIGITHRR 0.36
42 RWKRGFPHRR 0.36
43 RWFLGFPHRR 0.37
44 RWKRGMPHRR 0.38
45 RWRRGIPHRR 0.38
46 QWKIGITHRR 0.38
47 QWKLGIPHRR 0.38
48 RWFLGMPHRR 0.38
49 RWFIGFTHRR 0.38
50 RWRIGFTHRR 0.38
51 HWKLGFPHRR 0.38
52 RWRLGFPHRR 0.38
53 RWFRGIPHRR 0.38
54 RWFIGMTHRR 0.39
55 HWKRGIPHRR 0.39
56 RWRIGMTHRR 0.39
57 RWKIHFPHRR 0.39
58 RWRLGMPHRR 0.39
59 HWFLGIPHRR 0.39
60 HWKLGMPHRR 0.39
61 HWKIGFTHRR 0.39
62 HWKIGMTHRR 0.4
63 HWFIGITHRR 0.4
64 RWKIHMPHRR 0.4
65 RWFIHIPHRR 0.4
66 RWRIHIPHRR 0.4
67 HWRIGITHRR 0.4
68 HWRLGIPHRR 0.4
69 QWKLGFPHRR 0.41
70 QWKIGFTHRR 0.41
71 RWRRGFPHRR 0.41
72 HWKIHIPHRR 0.41
73 RWFRGFPHRR 0.41
74 QWKRGIPHRR 0.41
75 QWFIGITHRR 0.42
76 QWRLGIPHRR 0.42
77 RWKIGIQHRR 0.42
78 QWKIGMTHRR 0.42
79 QWKLGMPHRR 0.42
80 HWFLGFPHRR 0.42
81 RWFRGMPHRR 0.42
82 QWFLGIPHRR 0.42
83 RWRRGMPHRR 0.42
84 HWKRGFPHRR 0.42
85 RWRIHFPHRR 0.43
86 QWKIHIPHRR 0.43
87 HWFRGIPHRR 0.43
88 HWFIGFTHRR 0.43
89 HWRRGIPHRR 0.43
90 HWFLGMPHRR 0.43
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 HWRIGIPHRR

7.96

-4.96

3.0
2 HWKIGMPHRR

7.32

-3.78

3.54
3 RWRIGFPHRR

8.04

-4.26

3.78
4 QWKIGFPHRR

7.54

-3.68

3.86
5 QWKIGMPHRR

8.47

-4.4

4.07
6 RWKIGFPHRR

8.06

-3.78

4.28
7 QWRIGIPHRR

8.7

-4.18

4.52
8 QWRIGFPHRR

11.2

-6.6

4.6
9 HWFIGIPHRR

8.31

-3.56

4.75
10 HWRIGMPHRR

10.74

-5.99

4.75
11 RWKLGIPHRR

10.54

-5.69

4.85
12 HWFIGFPHRR

8.12

-2.9

5.22
13 QWRIGMPHRR

10.48

-5.04

5.44
14 HWRIGFPHRR

12.03

-6.58

5.45
15 QWFIGMPHRR

10.38

-4.87

5.51
16 HWFIGMPHRR

11.13

-5.6

5.53
17 HWKIGFPHRR

11.07

-5.52

5.55
18 RWKLGFPHRR

10.77

-5.11

5.66
19 RWRIGMPHRR

11.11

-5.43

5.68
20 QWFIGIPHRR

10.6

-4.76

5.84
21 HWKIGIPHRR

10.91

-4.98

5.93
22 RWFIGIPHRR

11.87

-5.78

6.09
23 RWFIGFPHRR

11.07

-4.95

6.12
24 RWKIGIPHRR

11.11

-4.9

6.21
25 RWKIGITHRR

10.87

-4.54

6.33
26 RWFIGMPHRR

10.94

-4.36

6.58
27 QWKIGIPHRR

11.65

-5.05

6.6
28 RWRIGIPHRR

11.61

-4.85

6.76
29 RWKIGMPHRR

11.71

-4.91

6.8
30 QWFIGFPHRR

11.31

-4.43

6.88

 NOTE: No more than 10 sequences can be selected for new calculations.

If your favourite sequence is not included in this list, please visit the ADAN section Prediction from a query sequence.

NOTE: No more than 10 sequences can be selected for new calculations.

If your favourite sequence is not included in this list, please visit the ADAN section Prediction from a query sequence.

  Comments or questions on the site? Send a mail to adandatabase@umh.es                                                             DISCLAIMER