Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKA-1.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
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 15.542 ΔGbinding -2.717
TOTAL
 12.825
Backbone Hb -1.913 Cis_bond 0.000
Sidechain Hb -1.913 Torsional clash 2.150
Van der Waals -5.058 Backbone clash 0.153
Electrostatics -0.091 Helix dipole 0.000
Solvation Polar 5.353 Water bridges -0.030
Solvation Hyd -7.475 Disulfide 0.000
VdW clashes 1.451 Electrost. Kon -0.091
Entropy sc 1.338 Part.cov.bonds 0.000
Entropy mc

3.560

 ΔGstability

45.007
       

Predicted ligand sequences for model [PIN3_1CKA-1.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-1.PDB  

(data)
# Predicted Sequences Value Calculate
1 KNWRRHPRIY 0.0
2 KNRRRHPRIY 0.05
3 KNPRRHPRIY 0.09
4 KNWRRHPRMY 0.14
5 KNRRRHPRMY 0.19
6 KNPRRHPRMY 0.22
7 KCWRRHPRIY 0.23
8 KNWIRHPRIY 0.28
9 KCRRRHPRIY 0.29
10 MNWRRHPRIY 0.31
11 KCPRRHPRIY 0.32
12 FNWRRHPRIY 0.33
13 KNRIRHPRIY 0.34
14 MNRRRHPRIY 0.36
15 KNWRRHRRIY 0.37
16 KNPIRHPRIY 0.37
17 KCWRRHPRMY 0.37
18 FNRRRHPRIY 0.38
19 KNWRRHPRIW 0.39
20 MNPRRHPRIY 0.4
21 KNWRRHPRIF 0.42
22 KNWRRHPRVY 0.42
23 KCRRRHPRMY 0.42
24 KNWIRHPRMY 0.42
25 KNWRHHPRIY 0.42
26 FNPRRHPRIY 0.42
27 KNRRRHRRIY 0.43
28 KNRRRHPRIW 0.44
29 MNWRRHPRMY 0.45
30 KCPRRHPRMY 0.46
31 KNPRRHRRIY 0.46
32 KNRRRHPRIF 0.47
33 FNWRRHPRMY 0.47
34 KNRIRHPRMY 0.47
35 KNRRHHPRIY 0.47
36 KNRRRHPRVY 0.48
37 KNPRRHPRIW 0.48
38 KNPRHHPRIY 0.5
39 MNRRRHPRMY 0.5
40 KNWRRHRRMY 0.51
41 KNPIRHPRMY 0.51
42 KNPRRHPRIF 0.51
43 KNPRRHPRVY 0.51
44 KCWIRHPRIY 0.52
45 FNRRRHPRMY 0.52
46 KNWRRHPRMW 0.53
47 MNPRRHPRMY 0.53
48 MCWRRHPRIY 0.55
49 FNPRRHPRMY 0.55
50 KNWRHHPRMY 0.55
51 KNWRRHPRMF 0.56
52 KNRRRHRRMY 0.56
53 FCWRRHPRIY 0.57
54 KCRIRHPRIY 0.57
55 KNRRRHPRMW 0.58
56 KNPRRHRRMY 0.6
57 MCRRRHPRIY 0.6
58 MNWIRHPRIY 0.6
59 KCPIRHPRIY 0.61
60 KNPRRHPRMW 0.61
61 KCWRRHRRIY 0.61
62 KNRRHHPRMY 0.61
63 KNRRRHPRMF 0.61
64 FNWIRHPRIY 0.62
65 FCRRRHPRIY 0.62
66 KCWRRHPRIW 0.63
67 MCPRRHPRIY 0.63
68 KNPRHHPRMY 0.64
69 KNPRRHPRMF 0.64
70 FCPRRHPRIY 0.65
71 KCWRHHPRIY 0.65
72 MNRIRHPRIY 0.65
73 KCWIRHPRMY 0.66
74 KCRRRHRRIY 0.66
75 KCWRRHPRIF 0.66
76 KCWRRHPRVY 0.66
77 KNWIRHRRIY 0.66
78 FNRIRHPRIY 0.67
79 KCRRRHPRIW 0.68
80 MNPIRHPRIY 0.68
81 KNWIRHPRIW 0.68
82 MCWRRHPRMY 0.68
83 MNWRRHRRIY 0.69
84 KCPRRHRRIY 0.69
85 KCRRHHPRIY 0.7
86 FCWRRHPRMY 0.7
87 FNPIRHPRIY 0.7
88 MNWRRHPRIW 0.7
89 KNWIHHPRIY 0.7
90 KNRIRHRRIY 0.71
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 KNWRRHPRMY

5.96

-11.7

-5.74
2 MNRRRHPRIY

7.08

-12.5

-5.42
3 FNRRRHPRIY

7.45

-12.81

-5.36
4 KCWRRHPRMY

6.37

-11.47

-5.1
5 KCRRRHPRMY

6.29

-11.27

-4.98
6 KNWRHHPRIY

6.94

-11.66

-4.72
7 FNPRRHPRIY

7.45

-12.12

-4.67
8 KNWRRHPRIY

7.41

-12.06

-4.65
9 KNWRRHPRVY

7.77

-12.39

-4.62
10 KCPRRHPRIY

6.57

-11.13

-4.56
11 KCPRRHPRMY

6.47

-10.95

-4.48
12 KCRRRHPRIY

6.65

-10.98

-4.33
13 MNPRRHPRIY

6.82

-11.08

-4.26
14 KNRRRHPRIW

7.15

-11.38

-4.23
15 KNPRRHPRMY

7.4

-11.62

-4.22
16 KCWRRHPRIY

6.31

-10.49

-4.18
17 MNWRRHPRMY

7.1

-11.26

-4.16
18 KNWRRHPRIW

6.98

-10.68

-3.7
19 FNWRRHPRIY

6.97

-10.24

-3.27
20 KNWRRHRRIY

7.35

-10.25

-2.9
21 KNPRRHPRIY

6.86

-9.76

-2.9
22 KNWRRHPRIF

7.27

-10.12

-2.85
23 KNRRRHPRMY

7.82

-10.51

-2.69
24 MNWRRHPRIY

6.83

-9.21

-2.38
25 KNRIRHPRIY

8.44

-10.7

-2.26
26 KNWIRHPRIY

7.51

-9.66

-2.15
27 KNRRRHPRIY

10.03

-11.44

-1.41
28 KNRRRHRRIY

10.19

-11.21

-1.02
29 KNWIRHPRMY

10.01

-8.97

1.04
30 KNPIRHPRIY

9.68

-8.06

1.62

 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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