Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKB-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 11.418 ΔGbinding -1.477
TOTAL
 9.941
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 1.357
Van der Waals -4.347 Backbone clash 0.121
Electrostatics -0.037 Helix dipole 0.000
Solvation Polar 4.153 Water bridges 0.000
Solvation Hyd -6.750 Disulfide 0.000
VdW clashes 3.748 Electrost. Kon -0.040
Entropy sc 0.835 Part.cov.bonds 0.000
Entropy mc

2.153

 ΔGstability

41.828
       

Predicted ligand sequences for model [PIN3_1CKB-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_1CKB-1.PDB  

(data)
# Predicted Sequences Value Calculate
1 RMWFPPMRMR 0.0
2 RMWFHPMRMR 0.0
3 RMRFPPMRMR 0.08
4 RMRFHPMRMR 0.08
5 KMWFHPMRMR 0.09
6 KMWFPPMRMR 0.09
7 RMPFPPMRMR 0.09
8 RMPFHPMRMR 0.09
9 KMRFPPMRMR 0.17
10 KMRFHPMRMR 0.17
11 KMPFHPMRMR 0.17
12 RMWFRPMRMR 0.17
13 KMPFPPMRMR 0.18
14 RMRFRPMRMR 0.24
15 KMWFRPMRMR 0.25
16 RMPFRPMRMR 0.25
17 RMWFPPMRMY 0.28
18 RMWFHPMRMY 0.28
19 KMRFRPMRMR 0.33
20 KMPFRPMRMR 0.34
21 RMRFPPMRMY 0.36
22 RMRFHPMRMY 0.36
23 KMWFHPMRMY 0.37
24 RMWFHPMRPR 0.37
25 RMWFPPMRPR 0.37
26 KMWFPPMRMY 0.37
27 RMPFHPMRMY 0.37
28 RMPFPPMRMY 0.37
29 RMWFHPMRVR 0.41
30 RMWFPPMRVR 0.41
31 RRWFHPMRMR 0.43
32 RRWFPPMRMR 0.43
33 KMRFPPMRMY 0.45
34 KMWFHPMRPR 0.45
35 RMPFPPMRPR 0.45
36 RMWFHPPRMR 0.45
37 KMRFHPMRMY 0.45
38 RMRFHPMRPR 0.45
39 RMWFPPPRMR 0.45
40 RMPFHPMRPR 0.45
41 RMWFRPMRMY 0.45
42 RMRFPPMRPR 0.45
43 KMPFPPMRMY 0.46
44 KMWFPPMRPR 0.46
45 KMPFHPMRMY 0.46
46 FMWFHPMRMR 0.48
47 FMWFPPMRMR 0.48
48 RMRFPPMRVR 0.49
49 RMRFHPMRVR 0.49
50 KMWFHPMRVR 0.5
51 RMPFPPMRVR 0.5
52 KMWFPPMRVR 0.5
53 RMPFHPMRVR 0.5
54 RRRFHPMRMR 0.51
55 RRPFHPMRMR 0.51
56 KRWFHPMRMR 0.51
57 RRPFPPMRMR 0.51
58 RRRFPPMRMR 0.51
59 KRWFPPMRMR 0.52
60 RMRFRPMRMY 0.53
61 RMRFPPPRMR 0.53
62 RMRFHPPRMR 0.53
63 RMWFRPMRPR 0.53
64 KMRFHPMRPR 0.53
65 RMPFHPPRMR 0.53
66 RMPFRPMRMY 0.53
67 RMPFPPPRMR 0.54
68 KMWFRPMRMY 0.54
69 KMPFHPMRPR 0.54
70 KMRFPPMRPR 0.54
71 KMWFPPPRMR 0.54
72 KMPFPPMRPR 0.54
73 KMWFHPPRMR 0.54
74 FMRFPPMRMR 0.56
75 FMRFHPMRMR 0.56
76 FMPFHPMRMR 0.57
77 FMPFPPMRMR 0.57
78 RMWFRPMRVR 0.58
79 KMRFHPMRVR 0.58
80 KMRFPPMRVR 0.58
81 KMPFHPMRVR 0.59
82 RRWFRPMRMR 0.59
83 KRRFPPMRMR 0.59
84 KMPFPPMRVR 0.59
85 KRRFHPMRMR 0.59
86 KRPFPPMRMR 0.6
87 KRPFHPMRMR 0.6
88 KMRFHPPRMR 0.61
89 RMRFRPMRPR 0.61
90 RMWFRPPRMR 0.61
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RMWFHPMRPR

4.86

-9.48

-4.62
2 KMRFHPMRMR

5.05

-8.84

-3.79
3 RMPFHPMRMY

5.81

-9.59

-3.78
4 KMRFPPMRMR

6.47

-10.15

-3.68
5 RMWFHPMRVR

6.9

-10.42

-3.52
6 RMPFHPMRMR

6.89

-10.11

-3.22
7 KMWFPPMRMR

6.53

-9.75

-3.22
8 KMWFHPMRMY

6.51

-9.67

-3.16
9 RMRFHPMRMR

5.65

-8.73

-3.08
10 RMRFRPMRMR

6.58

-9.61

-3.03
11 RMWFHPMRMR

6.25

-9.27

-3.02
12 RMRFHPMRMY

6.0

-9.01

-3.01
13 KMPFPPMRMR

5.09

-8.06

-2.97
14 KMRFRPMRMR

7.05

-9.83

-2.78
15 KMPFRPMRMR

7.68

-10.34

-2.66
16 KMWFRPMRMR

5.43

-8.07

-2.64
17 RMPFPPMRMY

5.69

-8.27

-2.58
18 RMWFHPMRMY

7.08

-9.65

-2.57
19 RMWFPPMRPR

7.17

-9.67

-2.5
20 KMPFHPMRMR

6.22

-8.71

-2.49
21 KMWFPPMRMY

5.84

-8.27

-2.43
22 RMWFPPMRVR

6.21

-8.58

-2.37
23 RMRFPPMRMY

5.9

-8.27

-2.37
24 RMPFPPMRMR

4.81

-7.11

-2.3
25 RMWFPPMRMY

6.29

-8.03

-1.74
26 KMWFHPMRMR

7.39

-8.94

-1.55
27 RMRFPPMRMR

6.31

-7.73

-1.42
28 RMWFPPMRMR

6.01

-7.27

-1.26
29 RMWFRPMRMR

7.81

-8.81

-1.0
30 RMPFRPMRMR

7.57

-8.45

-0.88

 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.

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