Predicted ligand sequences (modelled structure)


ADAN-name: BUD14_1GCQ-23.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7
poly-Ala 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 1.742 ΔGbinding -0.833
TOTAL
 0.909
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.155
Van der Waals -1.305 Backbone clash 0.000
Electrostatics -0.081 Helix dipole 0.000
Solvation Polar 1.338 Water bridges 0.000
Solvation Hyd -2.092 Disulfide 0.000
VdW clashes 0.236 Electrost. Kon -0.145
Entropy sc 0.306 Part.cov.bonds 0.000
Entropy mc

2.030

 ΔGstability

25.295
       

Predicted ligand sequences for model [BUD14_1GCQ-23.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).
 
  BUD14_1GCQ-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 MPLRYRM 0.0
2 MPLRYRF 0.01
3 RPLRYRM 0.08
4 RPLRYRF 0.1
5 LPLRYRM 0.14
6 LPLRYRF 0.15
7 MQLRYRM 0.29
8 MRLRYRM 0.29
9 MQLRYRF 0.3
10 MRLRYRF 0.3
11 MPLRYRW 0.31
12 MPLRYRL 0.31
13 MKLRYRM 0.32
14 MKLRYRF 0.34
15 WPLRYRM 0.36
16 WPLRYRF 0.37
17 MPIRYRM 0.37
18 RRLRYRM 0.37
19 RQLRYRM 0.37
20 MPIRYRF 0.38
21 RQLRYRF 0.38
22 RPLRYRW 0.39
23 RPLRYRL 0.39
24 RRLRYRF 0.39
25 RKLRYRM 0.41
26 LQLRYRM 0.42
27 RKLRYRF 0.42
28 LRLRYRM 0.43
29 LQLRYRF 0.43
30 LRLRYRF 0.44
31 LPLRYRL 0.45
32 LPLRYRW 0.45
33 RPIRYRM 0.46
34 LKLRYRM 0.46
35 RPIRYRF 0.47
36 LKLRYRF 0.47
37 LPIRYRM 0.51
38 LPIRYRF 0.52
39 MQLRYRW 0.59
40 MQLRYRL 0.6
41 MRLRYRL 0.6
42 MRLRYRW 0.6
43 MKLRYRW 0.63
44 MKLRYRL 0.63
45 WQLRYRM 0.64
46 WRLRYRM 0.65
47 WRLRYRF 0.66
48 MRIRYRM 0.66
49 MQIRYRM 0.66
50 WQLRYRF 0.66
51 MQIRYRF 0.67
52 WPLRYRL 0.67
53 WPLRYRW 0.67
54 WKLRYRM 0.68
55 MRIRYRF 0.68
56 MPIRYRL 0.68
57 MPIRYRW 0.68
58 RRLRYRW 0.68
59 RQLRYRL 0.68
60 RQLRYRW 0.68
61 WKLRYRF 0.69
62 RRLRYRL 0.69
63 MKIRYRM 0.7
64 MKIRYRF 0.71
65 RKLRYRW 0.72
66 RKLRYRL 0.72
67 WPIRYRM 0.73
68 LQLRYRL 0.73
69 LQLRYRW 0.73
70 RQIRYRM 0.74
71 LRLRYRL 0.74
72 LRLRYRW 0.74
73 WPIRYRF 0.74
74 RQIRYRF 0.75
75 RRIRYRM 0.75
76 RPIRYRW 0.76
77 RRIRYRF 0.76
78 LKLRYRL 0.77
79 RPIRYRL 0.77
80 LKLRYRW 0.77
81 RKIRYRM 0.78
82 RKIRYRF 0.79
83 LQIRYRM 0.79
84 LRIRYRM 0.8
85 LQIRYRF 0.81
86 LRIRYRF 0.81
87 LPIRYRW 0.82
88 LPIRYRL 0.82
89 LKIRYRM 0.83
90 LKIRYRF 0.84
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 LPLRYRF

1.61

-9.42

-7.81
2 MPLRYRW

1.78

-8.97

-7.19
3 MPIRYRF

2.06

-9.25

-7.19
4 MQLRYRF

1.77

-8.68

-6.91
5 MPLRYRF

1.81

-8.71

-6.9
6 MPLRYRL

2.47

-9.3

-6.83
7 RPLRYRF

2.84

-9.64

-6.8
8 MRLRYRM

2.05

-8.68

-6.63
9 WPLRYRM

2.71

-8.82

-6.11
10 MPLRYRM

2.27

-8.22

-5.95
11 LPLRYRM

2.43

-8.08

-5.65
12 WPLRYRF

1.46

-6.8

-5.34
13 MPIRYRM

2.94

-8.19

-5.25
14 MKLRYRF

2.15

-7.21

-5.06
15 RQLRYRF

2.25

-7.3

-5.05
16 MKLRYRM

2.73

-7.65

-4.92
17 RPLRYRM

1.56

-6.47

-4.91
18 LRLRYRF

1.41

-6.15

-4.74
19 RRLRYRF

2.35

-6.99

-4.64
20 MRLRYRF

2.3

-6.92

-4.62
21 LQLRYRM

2.13

-6.61

-4.48
22 RKLRYRM

2.31

-6.62

-4.31
23 LQLRYRF

1.45

-5.75

-4.3
24 MQLRYRM

2.28

-6.53

-4.25
25 RRLRYRM

2.3

-6.29

-3.99
26 RPLRYRW

1.53

-5.44

-3.91
27 RKLRYRF

1.85

-5.64

-3.79
28 LRLRYRM

2.21

-5.78

-3.57
29 RPLRYRL

2.22

-5.25

-3.03
30 RQLRYRM

2.78

-5.78

-3.0

 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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