Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKA-14.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
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    

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Intraclash 9.367 ΔGbinding -1.962
TOTAL
 7.405
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.206
Van der Waals -3.750 Backbone clash 0.095
Electrostatics 0.178 Helix dipole 0.000
Solvation Polar 3.975 Water bridges -0.027
Solvation Hyd -5.468 Disulfide 0.000
VdW clashes 0.693 Electrost. Kon 0.168
Entropy sc 0.675 Part.cov.bonds 0.000
Entropy mc

3.938

 ΔGstability

41.554
       

Predicted ligand sequences for model [PIN3_1CKA-14.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-14.PDB  

(data)
# Predicted Sequences Value Calculate
1 IPPIRIKRR 0.0
2 IPFIRIKRR 0.0
3 IPYIRIKRR 0.08
4 IPFIRIRRR 0.15
5 IPPIRIRRR 0.15
6 IPPIRIWRR 0.18
7 IPFIRIWRR 0.19
8 IPYIRIRRR 0.23
9 IFFIRIKRR 0.24
10 IFPIRIKRR 0.24
11 IPYIRIWRR 0.27
12 RPPIRIKRR 0.28
13 RPFIRIKRR 0.28
14 IFYIRIKRR 0.32
15 IPPIRIKRK 0.33
16 MPFIRIKRR 0.33
17 MPPIRIKRR 0.33
18 IPFIRIKRK 0.34
19 RPYIRIKRR 0.36
20 IFFIRIRRR 0.39
21 IFPIRIRRR 0.39
22 IPPIRIKRM 0.41
23 IPFIRIKRM 0.41
24 MPYIRIKRR 0.41
25 IFFIRIWRR 0.42
26 IFPIRIWRR 0.42
27 IPYIRIKRK 0.42
28 RPFIRIRRR 0.43
29 RPPIRIRRR 0.43
30 RPPIRIWRR 0.46
31 RPFIRIWRR 0.46
32 IFYIRIRRR 0.47
33 MPPIRIRRR 0.48
34 IPPIRIRRK 0.48
35 MPFIRIRRR 0.48
36 IPFIRIRRK 0.49
37 IPYIRIKRM 0.49
38 IFYIRIWRR 0.5
39 RPYIRIRRR 0.51
40 MPPIRIWRR 0.51
41 RFPIRIKRR 0.52
42 RFFIRIKRR 0.52
43 IPPIRIWRK 0.52
44 IPFIRIWRK 0.52
45 MPFIRIWRR 0.52
46 RPYIRIWRR 0.54
47 IPFIRIRRM 0.56
48 IPPIRIRRM 0.56
49 MFFIRIKRR 0.57
50 IFPIRIKRK 0.57
51 MFPIRIKRR 0.57
52 MPYIRIRRR 0.57
53 IPYIRIRRK 0.57
54 IFFIRIKRK 0.58
55 IPPIRIWRM 0.59
56 IPFIRIWRM 0.59
57 MPYIRIWRR 0.6
58 IPYIRIWRK 0.6
59 RFYIRIKRR 0.6
60 RPPIRIKRK 0.61
61 RPFIRIKRK 0.62
62 IPYIRIRRM 0.64
63 MFYIRIKRR 0.65
64 IFFIRIKRM 0.65
65 IFPIRIKRM 0.65
66 IFYIRIKRK 0.66
67 MPPIRIKRK 0.66
68 RFPIRIRRR 0.67
69 IPYIRIWRM 0.67
70 MPFIRIKRK 0.67
71 RFFIRIRRR 0.67
72 RPFIRIKRM 0.69
73 RPPIRIKRM 0.69
74 RFPIRIWRR 0.7
75 RPYIRIKRK 0.7
76 RFFIRIWRR 0.7
77 MFFIRIRRR 0.72
78 MFPIRIRRR 0.72
79 IFPIRIRRK 0.72
80 IFFIRIRRK 0.73
81 IFYIRIKRM 0.73
82 MPFIRIKRM 0.74
83 MPPIRIKRM 0.74
84 RFYIRIRRR 0.75
85 MFFIRIWRR 0.75
86 IFPIRIWRK 0.75
87 MPYIRIKRK 0.75
88 MFPIRIWRR 0.75
89 IFFIRIWRK 0.76
90 RPPIRIRRK 0.76
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MPPIRIKRR

5.22

-10.48

-5.26
2 RPFIRIRRR

5.62

-10.46

-4.84
3 RPFIRIKRR

5.83

-10.26

-4.43
4 RPYIRIKRR

6.23

-10.55

-4.32
5 RPPIRIKRR

5.48

-9.68

-4.2
6 MPFIRIKRR

5.69

-9.44

-3.75
7 IPFIRIRRR

6.53

-10.24

-3.71
8 RPPIRIRRR

5.83

-9.52

-3.69
9 IPFIRIKRR

6.69

-10.3

-3.61
10 MPYIRIKRR

5.86

-9.38

-3.52
11 IPFIRIWRR

6.48

-9.85

-3.37
12 IPYIRIWRR

6.38

-9.73

-3.35
13 RPPIRIWRR

5.63

-8.77

-3.14
14 IPPIRIKRR

6.2

-9.26

-3.06
15 IPPIRIRRR

6.43

-9.32

-2.89
16 IPPIRIKRM

7.52

-10.37

-2.85
17 IPFIRIKRK

6.42

-9.13

-2.71
18 IFFIRIRRR

6.67

-9.33

-2.66
19 IPYIRIKRK

6.24

-8.81

-2.57
20 IFFIRIWRR

6.36

-8.91

-2.55
21 IFPIRIRRR

7.08

-9.45

-2.37
22 IFPIRIWRR

6.77

-9.07

-2.3
23 IFFIRIKRR

6.32

-8.51

-2.19
24 IFYIRIKRR

7.5

-9.57

-2.07
25 IPYIRIKRR

10.0

-11.85

-1.85
26 IPFIRIKRM

9.93

-11.73

-1.8
27 IPPIRIWRR

10.02

-11.15

-1.13
28 IFPIRIKRR

9.87

-10.22

-0.35
29 IPPIRIKRK

9.83

-9.68

0.15
30 IPYIRIRRR

9.98

-9.51

0.47

 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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