Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1TG0-26.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 1.026 ΔGbinding -1.902
TOTAL
 -0.876
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.395
Van der Waals -3.319 Backbone clash 0.009
Electrostatics 0.646 Helix dipole 0.000
Solvation Polar 3.382 Water bridges -0.084
Solvation Hyd -5.122 Disulfide 0.000
VdW clashes 0.004 Electrost. Kon 0.774
Entropy sc 0.569 Part.cov.bonds 0.000
Entropy mc

2.128

 ΔGstability

6.211
       

Predicted ligand sequences for model [BBC1_1TG0-26.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).
 
  BBC1_1TG0-26.PDB  

(data)
# Predicted Sequences Value Calculate
1 MDIPRIRRF 0.0
2 MEIPRIRRF 0.01
3 MDIPRIRPF 0.02
4 MEIPRIRPF 0.03
5 MDIPRRRRF 0.04
6 MEIPRRRRF 0.05
7 MDIPRRRPF 0.06
8 MEIPRRRPF 0.07
9 MDIRRIRRF 0.11
10 MEIRRIRRF 0.12
11 MDIRRIRPF 0.13
12 MDMPRIRRF 0.14
13 MEIRRIRPF 0.14
14 MDIPRMRRF 0.15
15 MRIPRIRRF 0.15
16 MEMPRIRRF 0.15
17 MDIRRRRRF 0.15
18 MEIPRMRRF 0.16
19 MDMPRIRPF 0.16
20 MEIRRRRRF 0.16
21 MRIPRIRPF 0.17
22 MEMPRIRPF 0.17
23 MDIRRRRPF 0.17
24 MDIPRIRRW 0.17
25 MDIPRMRPF 0.17
26 MDIPKIRRF 0.17
27 MEIRRRRPF 0.18
28 MEIPKIRRF 0.18
29 MEIPRIRRW 0.18
30 MDMPRRRRF 0.18
31 MEIPRMRPF 0.18
32 MRIPRRRRF 0.19
33 MDIPKIRPF 0.19
34 MEMPRRRRF 0.19
35 MDMPRRRPF 0.2
36 MERPRIRRF 0.2
37 MEIPRIRPW 0.2
38 MDRPRIRRF 0.2
39 MEIPKIRPF 0.2
40 MDIPRIRPW 0.2
41 MEMPRRRPF 0.21
42 MDIPRRRRW 0.21
43 LDIPRIRRF 0.21
44 LEIPRIRRF 0.21
45 MDIPKRRRF 0.21
46 MRIPRRRPF 0.21
47 MDRPRIRPF 0.22
48 MEIPKRRRF 0.22
49 MEIPRRRRW 0.22
50 MERPRIRPF 0.23
51 MDIPKRRPF 0.23
52 LDIPRIRPF 0.23
53 MDRPRRRRF 0.24
54 MEIPKRRPF 0.24
55 MDIPRRRPW 0.24
56 MEIPRRRPW 0.24
57 LEIPRIRPF 0.24
58 MERPRRRRF 0.24
59 MDMRRIRRF 0.25
60 LEIPRRRRF 0.25
61 LDIPRRRRF 0.25
62 MDRPRRRPF 0.26
63 MDIRRMRRF 0.26
64 MERPRRRPF 0.26
65 MEMRRIRRF 0.26
66 MRIRRIRRF 0.26
67 LDIPRRRPF 0.27
68 RDIPRIRRF 0.27
69 MDMRRIRPF 0.27
70 MEIRRMRRF 0.27
71 MDIRKIRRF 0.28
72 REIPRIRRF 0.28
73 LEIPRRRPF 0.28
74 MEMRRIRPF 0.28
75 MRIRRIRPF 0.28
76 MEIRRMRPF 0.29
77 MDMPRMRRF 0.29
78 MDMRRRRRF 0.29
79 MEIRKIRRF 0.29
80 MDIRRMRPF 0.29
81 MEIRRIRRW 0.29
82 MDIRRIRRW 0.29
83 MRMPRIRRF 0.29
84 RDIPRIRPF 0.29
85 REIPRIRPF 0.3
86 MRIRRRRRF 0.3
87 MRIPRMRRF 0.3
88 MEMRRRRRF 0.3
89 MEMPRMRRF 0.3
90 MEIRKIRPF 0.31
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MEMPRIRPF

2.62

-10.43

-7.81
2 MDMPRIRPF

2.49

-9.85

-7.36
3 MRIPRIRRF

1.78

-8.99

-7.21
4 MEIPRMRRF

2.55

-9.74

-7.19
5 MEIPRRRRF

2.05

-9.16

-7.11
6 MEMPRIRRF

2.45

-9.51

-7.06
7 MDIPRIRPF

2.0

-9.04

-7.04
8 MDIPKIRRF

3.17

-9.97

-6.8
9 MDMPRRRRF

2.76

-9.56

-6.8
10 MDMPRIRRF

2.67

-9.27

-6.6
11 MEIPRIRRF

2.92

-9.49

-6.57
12 MEIPKIRRF

2.49

-9.04

-6.55
13 MDIPRIRRF

2.82

-9.3

-6.48
14 MEIPRIRRW

2.38

-8.48

-6.1
15 MDIPRRRRF

2.46

-8.56

-6.1
16 MDIPRMRPF

2.57

-8.66

-6.09
17 MDIPRIRRW

2.23

-8.27

-6.04
18 MDIPRRRPF

2.56

-8.59

-6.03
19 MEIRRIRRF

2.27

-8.19

-5.92
20 MDIPRMRRF

2.51

-8.41

-5.9
21 MEIRRRRRF

1.78

-7.64

-5.86
22 MEIPRIRPF

2.29

-8.14

-5.85
23 MRIPRIRPF

2.54

-8.33

-5.79
24 MEIPRRRPF

2.47

-8.18

-5.71
25 MEIRRIRPF

2.4

-7.57

-5.17
26 MDIRRIRRF

2.63

-7.5

-4.87
27 MDIRRRRRF

2.97

-7.7

-4.73
28 MDIRRIRPF

2.68

-7.36

-4.68
29 MDIRRRRPF

2.59

-7.21

-4.62
30 MEIRRRRPF

2.89

-7.26

-4.37

 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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