Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKA-19.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
poly-Ala
A
 A
A
A
A
G
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    

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Intraclash 18.394 ΔGbinding 1.034
TOTAL
 19.428
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.302
Van der Waals -4.785 Backbone clash 0.007
Electrostatics 0.261 Helix dipole 0.000
Solvation Polar 4.911 Water bridges 0.000
Solvation Hyd -7.045 Disulfide 0.000
VdW clashes 2.761 Electrost. Kon 0.240
Entropy sc 0.600 Part.cov.bonds 0.000
Entropy mc

5.063

 ΔGstability

45.440
       

Predicted ligand sequences for model [PIN3_1CKA-19.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-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 RWSPSGRHL 0.0
2 RPSPSGRHL 0.15
3 RWSPSGRKL 0.17
4 RRSPSGRHL 0.19
5 RWSPSGRHH 0.25
6 RMSPSGRHL 0.26
7 RPSPSGRKL 0.32
8 RRSPSGRKL 0.36
9 RWSPSGRWL 0.38
10 RPSPSGRHH 0.4
11 RWSPSGRKH 0.42
12 RMSPSGRKL 0.43
13 RRSPSGRHH 0.44
14 RWSPSGMHL 0.48
15 RWSPSGRCL 0.49
16 RWIPSGRHL 0.5
17 RMSPSGRHH 0.51
18 RPSPSGRWL 0.53
19 RRSPSGRWL 0.57
20 RPSPSGRKH 0.57
21 RRSPSGRKH 0.61
22 RWSPSGRWH 0.62
23 RPSPSGMHL 0.63
24 RMSPSGRWL 0.64
25 RPSPSGRCL 0.64
26 RPIPSGRHL 0.65
27 RWSPSGMKL 0.65
28 RRSPSGMHL 0.67
29 RWIPSGRKL 0.67
30 RRSPSGRCL 0.68
31 RMSPSGRKH 0.68
32 RRIPSGRHL 0.69
33 RWSPSGMHH 0.73
34 RWIPSGRHH 0.74
35 RMSPSGMHL 0.74
36 RWSPSGRCH 0.74
37 RMIPSGRHL 0.75
38 RMSPSGRCL 0.75
39 RPSPSGRWH 0.78
40 RPSPSGMKL 0.8
41 RRSPSGRWH 0.81
42 RPIPSGRKL 0.82
43 RRSPSGMKL 0.84
44 RRIPSGRKL 0.86
45 RWSPSGMWL 0.86
46 RWIPSGRWL 0.87
47 RMSPSGRWH 0.88
48 RPSPSGMHH 0.88
49 RPIPSGRHH 0.89
50 RPSPSGRCH 0.89
51 RWSPSGMKH 0.9
52 RMSPSGMKL 0.91
53 RWIPSGRKH 0.91
54 RRSPSGRCH 0.92
55 RMIPSGRKL 0.92
56 RRSPSGMHH 0.92
57 RRIPSGRHH 0.93
58 RWSPSGMCL 0.97
59 RWIPSGMHL 0.98
60 RMSPSGMHH 0.98
61 RWIPSGRCL 0.98
62 RMSPSGRCH 0.99
63 RMIPSGRHH 1.0
64 RPSPSGMWL 1.01
65 RPIPSGRWL 1.02
66 RRSPSGMWL 1.05
67 RPSPSGMKH 1.05
68 RPIPSGRKH 1.06
69 RRIPSGRWL 1.06
70 RRSPSGMKH 1.09
71 RRIPSGRKH 1.1
72 RWSPSGMWH 1.1
73 RPSPSGMCL 1.12
74 RMSPSGMWL 1.12
75 RWIPSGRWH 1.12
76 RMIPSGRWL 1.13
77 RPIPSGMHL 1.13
78 RPIPSGRCL 1.14
79 RWIPSGMKL 1.15
80 RMSPSGMKH 1.16
81 RRSPSGMCL 1.16
82 RMIPSGRKH 1.17
83 RRIPSGMHL 1.17
84 RRIPSGRCL 1.17
85 RWSPSGMCH 1.22
86 RWIPSGMHH 1.22
87 RMSPSGMCL 1.23
88 RWIPSGRCH 1.23
89 RMIPSGMHL 1.23
90 RMIPSGRCL 1.24
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPSPSGRHL

8.93

-7.25

1.68
2 RPSPSGRKL

8.4

-6.69

1.71
3 RPSPSGRCL

9.3

-7.41

1.89
4 RWSPSGRKH

8.93

-6.88

2.05
5 RMSPSGRKL

9.67

-7.28

2.39
6 RPSPSGMHL

9.33

-6.94

2.39
7 RWIPSGRKL

9.62

-7.19

2.43
8 RRSPSGRKL

9.97

-7.48

2.49
9 RPSPSGRKH

9.36

-6.82

2.54
10 RWSPSGRKL

9.37

-6.63

2.74
11 RMSPSGRHL

9.69

-6.92

2.77
12 RPIPSGRHL

9.3

-6.45

2.85
13 RRSPSGRHL

9.54

-6.51

3.03
14 RWIPSGRHL

9.39

-6.31

3.08
15 RMSPSGRHH

9.77

-6.66

3.11
16 RPSPSGRHH

9.24

-6.04

3.2
17 RWSPSGMHL

9.97

-6.53

3.44
18 RWSPSGMKL

8.54

-5.05

3.49
19 RWSPSGRCL

9.28

-5.67

3.61
20 RRSPSGRHH

9.85

-6.2

3.65
21 RWSPSGRHL

9.49

-5.82

3.67
22 RWSPSGRHH

9.45

-5.58

3.87
23 RRSPSGRKH

9.51

-5.63

3.88
24 RRSPSGRCL

10.17

-6.14

4.03
25 RRSPSGMHL

9.6

-5.51

4.09
26 RRSPSGRWL

8.85

-4.73

4.12
27 RPSPSGRWL

9.38

-5.08

4.3
28 RMSPSGRWL

9.38

-4.94

4.44
29 RWSPSGRWL

9.53

-4.73

4.8
30 RWSPSGRWH

9.54

-4.32

5.22

 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.

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