Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKA-25.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 9.674 ΔGbinding 3.324
TOTAL
 12.998
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.579
Van der Waals -3.595 Backbone clash 0.023
Electrostatics 0.137 Helix dipole 0.000
Solvation Polar 3.459 Water bridges 0.000
Solvation Hyd -5.089 Disulfide 0.000
VdW clashes 5.253 Electrost. Kon 0.137
Entropy sc 0.512 Part.cov.bonds 0.000
Entropy mc

3.205

 ΔGstability

49.813
       

Predicted ligand sequences for model [PIN3_1CKA-25.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-25.PDB  

(data)
# Predicted Sequences Value Calculate
1 DFRPKHPHF 0.0
2 HFRPKHPHF 0.01
3 DFRPKHPHW 0.06
4 HFRPKHPHW 0.06
5 DFRPKHPRF 0.06
6 HFRPKHPRF 0.07
7 DFRPIHPHF 0.07
8 HFRPIHPHF 0.08
9 HFRPKHPRW 0.12
10 DFRPKHPRW 0.12
11 HFRPIHPHW 0.13
12 DFRPIHPRF 0.13
13 DFRPIHPHW 0.13
14 HFRPIHPRF 0.14
15 DFRPMHPHF 0.18
16 DFRPIHPRW 0.19
17 HFRPMHPHF 0.19
18 HFRPIHPRW 0.19
19 DFRRKHPHF 0.2
20 HFRRKHPHF 0.2
21 DFRPKHEHF 0.22
22 DFRPKHPHM 0.23
23 HFRPKHEHF 0.23
24 HFRPMHPHW 0.24
25 DFRPMHPHW 0.24
26 DFRKKHPHF 0.24
27 HFRPKHPHM 0.24
28 RFRPKHPHF 0.24
29 DFRPMHPRF 0.24
30 HFRPKHDHF 0.25
31 DFRPKHDHF 0.25
32 HFRPMHPRF 0.25
33 HFRKKHPHF 0.25
34 DFRRKHPHW 0.26
35 DFRRKHPRF 0.26
36 HFRRKHPHW 0.26
37 HFRRKHPRF 0.27
38 DFRRIHPHF 0.27
39 DFRPKHERF 0.28
40 HFRRIHPHF 0.28
41 HFRPKHEHW 0.28
42 DFRPKHEHW 0.28
43 DFRPIHEHF 0.29
44 HFRPKHERF 0.29
45 DFRPKHPRM 0.29
46 HFRPKHPPF 0.3
47 HFRPIHEHF 0.3
48 HFRPKHPRM 0.3
49 DFRPKHDHW 0.3
50 DFRKKHPHW 0.3
51 DFRPKHPPF 0.3
52 RFRPKHPHW 0.3
53 DFRPMHPRW 0.3
54 DFRPIHPHM 0.3
55 RFRPKHPRF 0.3
56 HFRPIHPHM 0.31
57 HFRPKHDHW 0.31
58 DFRPKHDRF 0.31
59 RFRPIHPHF 0.31
60 HFRPMHPRW 0.31
61 HFRKKHPHW 0.31
62 DFRKKHPRF 0.31
63 HFRKKHPRF 0.31
64 HFRRKHPRW 0.32
65 DFRRKHPRW 0.32
66 DFRPIHDHF 0.32
67 DFRKIHPHF 0.32
68 HFRPKHDRF 0.32
69 HFRKIHPHF 0.32
70 HFRRIHPHW 0.33
71 HFRPIHDHF 0.33
72 DFRRIHPRF 0.33
73 DFRRIHPHW 0.33
74 DFRPKHERW 0.34
75 HFRPKHERW 0.34
76 HFRRIHPRF 0.34
77 DFRPIHERF 0.35
78 HFRPIHEHW 0.35
79 DFRPIHEHW 0.35
80 DFRPIHPRM 0.36
81 HFRPKHPPW 0.36
82 DFRPKHPPW 0.36
83 DFRKKHPRW 0.36
84 HFRPIHERF 0.36
85 RFRPKHPRW 0.36
86 RFRPIHPRF 0.37
87 DFRPIHPPF 0.37
88 DFRPKHDRW 0.37
89 HFRPIHPRM 0.37
90 RFRPIHPHW 0.37
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 DFRPKHPHM

7.18

-7.51

-0.33
2 DFRPIHPHF

7.94

-6.75

1.19
3 HFRPKHPHM

7.04

-5.51

1.53
4 DFRPMHPHW

7.69

-6.08

1.61
5 HFRPKHEHF

6.93

-4.97

1.96
6 DFRRKHPHF

8.19

-6.22

1.97
7 DFRKKHPHF

7.86

-5.86

2.0
8 HFRPKHDHF

7.07

-4.95

2.12
9 RFRPKHPHF

7.19

-4.94

2.25
10 DFRPIHPHW

7.18

-4.8

2.38
11 DFRPKHEHF

7.78

-5.35

2.43
12 HFRRKHPHF

7.16

-4.67

2.49
13 HFRPIHPHW

7.44

-4.93

2.51
14 DFRPKHPRF

9.97

-7.4

2.57
15 HFRPKHPHW

7.11

-4.52

2.59
16 HFRPIHPHF

7.93

-5.14

2.79
17 HFRPKHPRW

5.76

-2.82

2.94
18 DFRPKHPHF

7.52

-4.52

3.0
19 DFRPIHPRF

9.46

-6.39

3.07
20 DFRPKHPHW

8.14

-4.96

3.18
21 DFRPMHPRF

10.01

-6.72

3.29
22 HFRPIHPRF

9.61

-6.29

3.32
23 HFRPKHPHF

7.36

-3.8

3.56
24 HFRPKHPRF

10.0

-5.96

4.04
25 DFRPMHPHF

10.29

-5.81

4.48
26 DFRPIHPRW

10.25

-5.6

4.65
27 DFRPKHPRW

10.36

-5.62

4.74
28 HFRPMHPHF

10.72

-5.9

4.82
29 HFRPMHPHW

9.72

-4.31

5.41
30 HFRPIHPRW

11.16

-5.3

5.86

 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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