Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1TG0-19.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
G
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 0.965 ΔGbinding 0.241
TOTAL
 1.206
Backbone Hb -0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 0.184
Van der Waals -4.713 Backbone clash 0.002
Electrostatics 0.818 Helix dipole 0.000
Solvation Polar 4.176 Water bridges 0.000
Solvation Hyd -7.553 Disulfide 0.000
VdW clashes 1.326 Electrost. Kon 0.995
Entropy sc 0.612 Part.cov.bonds 0.000
Entropy mc

4.397

 ΔGstability

13.899
       

Predicted ligand sequences for model [BBC1_1TG0-19.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_1TG0-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 IKKRMGYFK 0.0
2 IPKRMGYFK 0.02
3 IKKRRGYFK 0.04
4 IKKRMGYFR 0.05
5 IPKRRGYFK 0.06
6 IPKRMGYFR 0.07
7 IKKRRGYFR 0.09
8 IPKRRGYFR 0.11
9 IKFRMGYFK 0.23
10 IPFRMGYFK 0.24
11 IKYRMGYFK 0.25
12 IPYRMGYFK 0.27
13 IKFRMGYFR 0.27
14 IKFRRGYFK 0.27
15 IPFRMGYFR 0.29
16 IPFRRGYFK 0.29
17 IKYRRGYFK 0.3
18 IKYRMGYFR 0.3
19 IPYRMGYFR 0.32
20 IPYRRGYFK 0.32
21 IKFRRGYFR 0.32
22 IKYRRGYFR 0.34
23 IPFRRGYFR 0.34
24 IPYRRGYFR 0.36
25 IVKRMGYFK 0.39
26 IVKRRGYFK 0.43
27 IKKRMGWFK 0.44
28 IVKRMGYFR 0.44
29 IPKRMGWFK 0.46
30 IVKRRGYFR 0.48
31 IKKRRGWFK 0.48
32 IKKRMGWFR 0.49
33 IKKRMGYKK 0.49
34 IPKRRGWFK 0.5
35 IPKRMGYKK 0.51
36 IPKRMGWFR 0.51
37 IKKRRGWFR 0.53
38 IKKRRGYKK 0.53
39 IKKRMGYKR 0.54
40 IPKRRGYKK 0.55
41 IPKRRGWFR 0.55
42 IPKRMGYKR 0.56
43 IKKRRGYKR 0.58
44 IPKRRGYKR 0.6
45 IVFRMGYFK 0.61
46 IVYRMGYFK 0.64
47 IVFRRGYFK 0.66
48 IKFRMGWFK 0.66
49 IVFRMGYFR 0.66
50 IPFRMGWFK 0.68
51 IVYRRGYFK 0.68
52 IVYRMGYFR 0.69
53 IKYRMGWFK 0.69
54 IVFRRGYFR 0.7
55 IKFRRGWFK 0.71
56 IPYRMGWFK 0.71
57 IKFRMGWFR 0.71
58 IPFRRGWFK 0.72
59 IKFRMGYKK 0.72
60 IPFRMGWFR 0.73
61 IKYRRGWFK 0.73
62 IVYRRGYFR 0.73
63 IKYRMGYKK 0.74
64 IPFRMGYKK 0.74
65 IKYRMGWFR 0.74
66 IKFRRGWFR 0.75
67 IPYRRGWFK 0.75
68 IPYRMGYKK 0.76
69 IPYRMGWFR 0.76
70 IKFRRGYKK 0.76
71 IKFRMGYKR 0.77
72 IPFRRGWFR 0.77
73 IPFRRGYKK 0.78
74 IKYRRGWFR 0.78
75 IKYRMGYKR 0.79
76 IKYRRGYKK 0.79
77 IPFRMGYKR 0.79
78 IPYRRGWFR 0.8
79 IPYRMGYKR 0.81
80 IPYRRGYKK 0.81
81 IKFRRGYKR 0.81
82 IVKRMGWFK 0.82
83 IPFRRGYKR 0.83
84 IKYRRGYKR 0.84
85 IPYRRGYKR 0.86
86 IVKRMGWFR 0.87
87 IVKRRGWFK 0.87
88 IVKRMGYKK 0.88
89 IVKRRGYKK 0.92
90 IVKRRGWFR 0.92
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 IPFRMGYFR

3.51

-8.13

-4.62
2 IPKRMGWFK

2.51

-6.74

-4.23
3 IPKRMGYFK

2.99

-7.16

-4.17
4 IPKRMGYFR

3.47

-7.55

-4.08
5 IPYRRGYFR

2.97

-7.04

-4.07
6 IPYRMGYFR

3.19

-7.25

-4.06
7 IPYRMGYFK

2.91

-6.8

-3.89
8 IPFRMGYFK

2.88

-6.67

-3.79
9 IPYRRGYFK

2.84

-6.29

-3.45
10 IKYRMGYFR

3.24

-6.6

-3.36
11 IPKRRGYFR

3.17

-6.46

-3.29
12 IKFRMGYFR

3.11

-6.2

-3.09
13 IPFRRGYFK

2.91

-5.97

-3.06
14 IVKRMGYFK

3.33

-6.39

-3.06
15 IKYRMGYFK

3.01

-5.94

-2.93
16 IKKRMGYFK

3.23

-6.1

-2.87
17 IVKRMGYFR

3.26

-6.06

-2.8
18 IPKRRGYFK

3.25

-6.03

-2.78
19 IKFRMGYFK

3.32

-6.07

-2.75
20 IKKRMGWFK

2.75

-5.35

-2.6
21 IKYRRGYFR

2.72

-5.04

-2.32
22 IKYRRGYFK

2.85

-5.09

-2.24
23 IPFRRGYFR

3.22

-5.39

-2.17
24 IVKRRGYFK

3.43

-5.57

-2.14
25 IKKRMGYFR

3.51

-5.63

-2.12
26 IKKRRGYFK

3.31

-5.18

-1.87
27 IVKRRGYFR

3.11

-4.82

-1.71
28 IKFRRGYFK

3.11

-4.75

-1.64
29 IKKRRGYFR

3.25

-4.59

-1.34
30 IKFRRGYFR

3.09

-4.33

-1.24

 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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