Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKB-15.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 4.370 ΔGbinding -1.846
TOTAL
 2.524
Backbone Hb -2.162 Cis_bond 0.000
Sidechain Hb -2.162 Torsional clash 0.501
Van der Waals -3.675 Backbone clash 0.181
Electrostatics 0.165 Helix dipole 0.000
Solvation Polar 4.474 Water bridges -0.051
Solvation Hyd -5.108 Disulfide 0.000
VdW clashes 0.224 Electrost. Kon 0.147
Entropy sc 1.033 Part.cov.bonds 0.000
Entropy mc

4.768

 ΔGstability

37.265
       

Predicted ligand sequences for model [PIN3_1CKB-15.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_1CKB-15.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPRFIIKMQ 0.0
2 RPRFIIKNQ 0.02
3 RPRFIIRMQ 0.03
4 RPRFIIRNQ 0.04
5 RPRFIILMQ 0.12
6 RPRFIILNQ 0.14
7 RPRFIIKDQ 0.14
8 RPWFIIKMQ 0.15
9 RPFFIIKMQ 0.16
10 RPWFIIKNQ 0.16
11 RPRFIIRDQ 0.16
12 RPWFIIRMQ 0.17
13 RPFFIIRMQ 0.18
14 RPFFIIKNQ 0.18
15 RPWFIIRNQ 0.19
16 RPFFIIRNQ 0.2
17 RPRFIILDQ 0.26
18 RPWFIILMQ 0.27
19 RPFFIILMQ 0.28
20 RPWFIILNQ 0.29
21 RPWFIIKDQ 0.29
22 RPFFIILNQ 0.3
23 RPFFIIKDQ 0.3
24 RPWFIIRDQ 0.31
25 RLRFIIKMQ 0.32
26 RPFFIIRDQ 0.32
27 RMRFIIKMQ 0.33
28 RLRFIIKNQ 0.34
29 RMRFIIRMQ 0.35
30 RMRFIIKNQ 0.35
31 RLRFIIRMQ 0.35
32 RPRWIIKMQ 0.36
33 RLRFIIRNQ 0.36
34 RMRFIIRNQ 0.37
35 RPRWIIKNQ 0.38
36 RPRWIIRMQ 0.39
37 RPRWIIRNQ 0.41
38 RPRFFIKMQ 0.41
39 RPRFKIKMQ 0.41
40 RPWFIILDQ 0.41
41 RPFFIILDQ 0.42
42 RPRFFIKNQ 0.43
43 RPRFKIKNQ 0.43
44 RPRFKIRMQ 0.44
45 RPRFFIRMQ 0.44
46 RLRFIILMQ 0.44
47 RMRFIILMQ 0.45
48 RPRFFIRNQ 0.45
49 RLRFIIKDQ 0.46
50 RLRFIILNQ 0.46
51 RPRFKIRNQ 0.46
52 RMRFIILNQ 0.47
53 RLWFIIKMQ 0.47
54 RMRFIIKDQ 0.47
55 RPRWIILMQ 0.48
56 RLFFIIKMQ 0.48
57 RPRFIIKMM 0.48
58 RMWFIIKMQ 0.48
59 RMWFIIKNQ 0.49
60 RMFFIIKMQ 0.49
61 RLWFIIKNQ 0.49
62 RMRFIIRDQ 0.49
63 RLRFIIRDQ 0.49
64 RPRWIILNQ 0.5
65 RLFFIIKNQ 0.5
66 RPRWIIKDQ 0.5
67 RLWFIIRMQ 0.5
68 RPRFIIKNM 0.5
69 RMWFIIRMQ 0.5
70 RPWWIIKMQ 0.51
71 RPRFIIRMM 0.51
72 RLWFIIRNQ 0.51
73 RMFFIIKNQ 0.51
74 RLFFIIRMQ 0.51
75 RMFFIIRMQ 0.51
76 RLFFIIRNQ 0.52
77 RPRFIIRNM 0.52
78 RMWFIIRNQ 0.52
79 RPFWIIKMQ 0.52
80 RPRFKILMQ 0.53
81 RPRFFILMQ 0.53
82 RPWWIIKNQ 0.53
83 RPRWIIRDQ 0.53
84 RMFFIIRNQ 0.53
85 RPWWIIRMQ 0.54
86 RPFWIIKNQ 0.54
87 RPWWIIRNQ 0.55
88 RPRFFIKDQ 0.55
89 RPRFKIKDQ 0.55
90 RPRFFILNQ 0.55
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPRFIIKMQ

3.27

-10.27

-7.0
2 RPFFIIKMQ

4.27

-11.27

-7.0
3 RPFFIIRMQ

3.17

-10.05

-6.88
4 RPRFIILMQ

3.42

-10.26

-6.84
5 RPWFIILMQ

3.48

-10.2

-6.72
6 RPRFIIKNQ

2.51

-9.09

-6.58
7 RPWFIIRMQ

3.44

-9.73

-6.29
8 RPWFIIKNQ

2.7

-8.98

-6.28
9 RPFFIILMQ

4.4

-10.5

-6.1
10 RPRFIIRDQ

2.77

-8.85

-6.08
11 RPWFIILNQ

2.83

-8.88

-6.05
12 RPRFIILDQ

2.29

-8.34

-6.05
13 RPRFIIRMQ

3.67

-9.7

-6.03
14 RPWFIIKMQ

3.58

-9.52

-5.94
15 RMRFIIRMQ

3.69

-9.56

-5.87
16 RPFFIIRNQ

3.39

-9.14

-5.75
17 RPRFIILNQ

3.01

-8.7

-5.69
18 RPWFIIRDQ

2.86

-8.39

-5.53
19 RPRFIIRNQ

2.82

-8.34

-5.52
20 RPRFIIKDQ

2.93

-8.41

-5.48
21 RPWFIIKDQ

2.74

-7.9

-5.16
22 RPFFIILNQ

2.64

-7.52

-4.88
23 RPFFIIKNQ

2.77

-7.62

-4.85
24 RPWFIIRNQ

3.45

-8.27

-4.82
25 RPFFIIKDQ

3.59

-8.32

-4.73
26 RLRFIIKMQ

3.87

-8.56

-4.69
27 RPFFIIRDQ

3.48

-8.08

-4.6
28 RLRFIIKNQ

3.48

-7.97

-4.49
29 RMRFIIKMQ

4.12

-8.39

-4.27
30 RMRFIIKNQ

3.34

-7.35

-4.01

 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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