Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK2-12.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7 8
poly-Ala
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 1.094 ΔGbinding -0.963
TOTAL
 0.131
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 0.317
Van der Waals -1.726 Backbone clash 0.000
Electrostatics 0.173 Helix dipole 0.000
Solvation Polar 1.690 Water bridges -0.159
Solvation Hyd -2.595 Disulfide 0.000
VdW clashes 0.008 Electrost. Kon 0.130
Entropy sc 0.148 Part.cov.bonds 0.000
Entropy mc

1.050

 ΔGstability

9.715
       

Predicted ligand sequences for model [BBC1_1ZUK2-12.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_1ZUK2-12.PDB  

(data)
# Predicted Sequences Value Calculate
1 RWFRRWKK 0.0
2 RWFRRWKR 0.05
3 YWFRRWKK 0.08
4 RWFRKWKK 0.1
5 WWFRRWKK 0.11
6 YWFRRWKR 0.13
7 RWFRKWKR 0.15
8 RMFRRWKK 0.17
9 RWFRPWKK 0.17
10 WWFRRWKR 0.17
11 YWFRKWKK 0.18
12 WWFRKWKK 0.21
13 RMFRRWKR 0.22
14 RWFRPWKR 0.22
15 YWFRKWKR 0.23
16 YMFRRWKK 0.24
17 YWFRPWKK 0.25
18 WWFRKWKR 0.26
19 RMFRKWKK 0.26
20 WMFRRWKK 0.28
21 WWFRPWKK 0.28
22 YMFRRWKR 0.3
23 YWFRPWKR 0.3
24 RMFRKWKR 0.32
25 RWMRRWKK 0.32
26 WMFRRWKR 0.33
27 RMFRPWKK 0.33
28 WWFRPWKR 0.34
29 YMFRKWKK 0.34
30 RHFRRWKK 0.35
31 RWMRRWKR 0.38
32 WMFRKWKK 0.38
33 RMFRPWKR 0.39
34 YMFRKWKR 0.39
35 RHFRRWKR 0.4
36 YWMRRWKK 0.4
37 YMFRPWKK 0.41
38 RWMRKWKK 0.42
39 YHFRRWKK 0.43
40 WMFRKWKR 0.43
41 WWMRRWKK 0.44
42 RHFRKWKK 0.44
43 WMFRPWKK 0.45
44 WHFRRWKK 0.46
45 YWMRRWKR 0.46
46 RWFRRWRK 0.46
47 YMFRPWKR 0.47
48 RWMRKWKR 0.47
49 YHFRRWKR 0.48
50 RMMRRWKK 0.49
51 RWMRPWKK 0.49
52 WWMRRWKR 0.49
53 RWFRRWKH 0.49
54 WMFRPWKR 0.5
55 RHFRKWKR 0.5
56 YWMRKWKK 0.5
57 WHFRRWKR 0.51
58 RWFRRWRR 0.51
59 RHFRPWKK 0.52
60 YHFRKWKK 0.53
61 RMMRRWKR 0.54
62 RWMRPWKR 0.54
63 WWMRKWKK 0.54
64 YWFRRWRK 0.54
65 YWMRKWKR 0.55
66 WHFRKWKK 0.56
67 RWFRKWRK 0.56
68 YMMRRWKK 0.57
69 RHFRPWKR 0.57
70 YWFRRWKH 0.57
71 YWMRPWKK 0.57
72 YHFRKWKR 0.58
73 WWFRRWRK 0.58
74 WWMRKWKR 0.59
75 RWFRKWKH 0.59
76 YWFRRWRR 0.59
77 RMMRKWKK 0.59
78 WMMRRWKK 0.6
79 WWFRRWKH 0.6
80 YHFRPWKK 0.6
81 WHFRKWKR 0.61
82 WWMRPWKK 0.61
83 RWFRKWRR 0.61
84 YMMRRWKR 0.62
85 YWMRPWKR 0.62
86 WHFRPWKK 0.63
87 RWFRPWRK 0.63
88 WWFRRWRR 0.63
89 RMFRRWRK 0.63
90 YWFRKWRK 0.64
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 WMFRRWKR

2.61

-10.61

-8.0
2 WWFRPWKR

2.92

-10.71

-7.79
3 RMFRKWKK

2.58

-10.11

-7.53
4 WWFRPWKK

2.73

-9.84

-7.11
5 RWMRRWKK

3.07

-10.12

-7.05
6 WWFRRWKK

2.76

-9.68

-6.92
7 RHFRRWKK

3.13

-10.01

-6.88
8 YMFRKWKK

2.89

-9.73

-6.84
9 YWFRRWKK

2.67

-9.32

-6.65
10 RWFRPWKK

2.84

-9.47

-6.63
11 WWFRKWKR

2.72

-9.32

-6.6
12 YMFRRWKK

3.68

-10.05

-6.37
13 WWFRKWKK

4.66

-10.92

-6.26
14 RMFRRWKR

3.86

-10.09

-6.23
15 RWFRRWKK

3.27

-9.44

-6.17
16 YWFRKWKK

3.04

-8.81

-5.77
17 WMFRRWKK

3.17

-8.9

-5.73
18 RMFRPWKK

4.12

-9.62

-5.5
19 YWFRPWKR

4.77

-10.25

-5.48
20 RWFRRWKR

4.41

-9.45

-5.04
21 RMFRRWKK

4.57

-9.47

-4.9
22 WWFRRWKR

4.43

-9.1

-4.67
23 RWFRKWKR

5.56

-9.83

-4.27
24 RWFRPWKR

4.81

-8.95

-4.14
25 YWFRKWKR

4.5

-8.46

-3.96
26 YMFRRWKR

4.71

-8.53

-3.82
27 YWFRRWKR

5.38

-9.05

-3.67
28 RMFRKWKR

5.08

-8.63

-3.55
29 YWFRPWKK

5.62

-9.09

-3.47
30 RWFRKWKK

5.65

-8.73

-3.08

 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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