Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKB-27.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
G
 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 5.294 ΔGbinding 7.611
TOTAL
 12.905
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.204
Van der Waals -4.004 Backbone clash 0.043
Electrostatics -0.116 Helix dipole 0.000
Solvation Polar 4.876 Water bridges -0.024
Solvation Hyd -5.257 Disulfide 0.000
VdW clashes 10.621 Electrost. Kon -0.106
Entropy sc 0.229 Part.cov.bonds 0.000
Entropy mc

2.463

 ΔGstability

47.563
       

Predicted ligand sequences for model [PIN3_1CKB-27.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-27.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRPGDHIPR 0.0
2 RRPGDHIPK 0.06
3 RRPGMHIPR 0.07
4 RRPGDHIPW 0.07
5 RRPGMHIPK 0.13
6 RRPGMHIPW 0.14
7 RRPGRHIPR 0.18
8 RRPGRHIPK 0.24
9 RRGGDHIPR 0.24
10 RRPGRHIPW 0.26
11 RRGGDHIPK 0.3
12 RRGGMHIPR 0.31
13 RRGGDHIPW 0.32
14 RRPGDHIIR 0.32
15 RRPGDRIPR 0.33
16 RRRGDHIPR 0.37
17 RRGGMHIPK 0.37
18 RRPGMHIIR 0.38
19 RRGGMHIPW 0.38
20 RRPGDHIIK 0.38
21 RRPGDRIPK 0.39
22 RRPGDHIIW 0.39
23 RRPGMRIPR 0.4
24 RRPGDRIPW 0.41
25 RRRGMHIPR 0.43
26 RRPGDFIPR 0.43
27 RRRGDHIPK 0.43
28 RRGGRHIPR 0.43
29 RRPGMHIIK 0.44
30 RRRGDHIPW 0.44
31 RRPGMHIIW 0.45
32 RRPGMRIPK 0.46
33 RRPGDHIWR 0.47
34 RRPGMRIPW 0.47
35 RRRGMHIPK 0.49
36 RRPGDFIPK 0.49
37 RRGGRHIPK 0.49
38 RRPGMFIPR 0.5
39 RRPGRHIIR 0.5
40 RRGGRHIPW 0.5
41 RRPGDFIPW 0.51
42 RRRGMHIPW 0.51
43 RRPGRRIPR 0.52
44 RRPGMHIWR 0.53
45 RRPGDHIWK 0.53
46 RRPGDHIWW 0.54
47 RRRGRHIPR 0.55
48 RRPGMFIPK 0.56
49 RRPGRHIIK 0.56
50 RRGGDHIIR 0.56
51 RRPGMFIPW 0.57
52 RRPGRHIIW 0.57
53 RRGGDRIPR 0.58
54 RRPGRRIPK 0.58
55 RRPGRRIPW 0.59
56 RRPGMHIWK 0.6
57 RRRGRHIPK 0.61
58 RRPGMHIWW 0.61
59 RRPGRFIPR 0.61
60 RRRGRHIPW 0.62
61 RRGGMHIIR 0.62
62 RRGGDHIIK 0.62
63 RRGGDHIIW 0.63
64 RRGGDRIPK 0.64
65 RRGGMRIPR 0.64
66 RRGGDRIPW 0.65
67 RRPGDRIIR 0.65
68 RRPGRHIWR 0.65
69 RRRGDHIIR 0.68
70 RRGGDFIPR 0.68
71 RRPGRFIPK 0.68
72 RRGGMHIIK 0.69
73 RRPGRFIPW 0.69
74 RRGGMHIIW 0.7
75 RRRGDRIPR 0.7
76 RRGGMRIPK 0.7
77 RRPGDRIIK 0.71
78 RRPGMRIIR 0.71
79 RRGGDHIWR 0.71
80 RRPGRHIWK 0.71
81 RRPGDRIIW 0.72
82 RRPGRHIWW 0.72
83 RRGGMRIPW 0.72
84 RRGGMFIPR 0.74
85 RRRGDHIIK 0.74
86 RRGGDFIPK 0.74
87 RRGGRHIIR 0.74
88 RRPGDFIIR 0.75
89 RRRGDHIIW 0.75
90 RRRGMHIIR 0.75
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRRGDHIPW

4.69

-7.63

-2.94
2 RRGGMHIPR

4.35

-7.25

-2.9
3 RRGGMHIPK

4.67

-7.48

-2.81
4 RRGGMHIPW

4.36

-6.82

-2.46
5 RRRGDHIPR

5.37

-7.83

-2.46
6 RRGGDHIPR

4.27

-6.57

-2.3
7 RRPGMHIPR

5.75

-7.97

-2.22
8 RRPGDRIPW

5.32

-7.48

-2.16
9 RRGGDHIPW

4.29

-6.33

-2.04
10 RRRGDHIPK

5.0

-6.83

-1.83
11 RRRGMHIPR

5.15

-6.83

-1.68
12 RRPGMHIPW

5.9

-7.5

-1.6
13 RRPGDFIPR

5.25

-6.84

-1.59
14 RRGGDHIPK

5.22

-6.34

-1.12
15 RRPGDRIPR

5.13

-6.23

-1.1
16 RRPGDRIPK

5.77

-6.79

-1.02
17 RRPGMRIPR

5.3

-6.28

-0.98
18 RRPGDHIPW

5.37

-6.32

-0.95
19 RRPGMHIPK

5.34

-6.23

-0.89
20 RRPGDHIPR

5.61

-6.43

-0.82
21 RRPGDHIPK

5.74

-6.36

-0.62
22 RRPGDHIIR

5.27

-5.78

-0.51
23 RRPGDHIIW

5.36

-5.8

-0.44
24 RRPGMHIIK

5.87

-6.16

-0.29
25 RRPGRHIPW

5.47

-5.67

-0.2
26 RRPGRHIPR

5.54

-5.61

-0.07
27 RRGGRHIPR

4.92

-4.73

0.19
28 RRPGMHIIR

5.5

-4.74

0.76
29 RRPGRHIPK

6.88

-5.94

0.94
30 RRPGDHIIK

5.43

-4.26

1.17

 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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