Predicted ligand sequences (modelled structure)


ADAN-name: LSB1_1CKB-17.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 4.593 ΔGbinding -3.335
TOTAL
 1.258
Backbone Hb -2.162 Cis_bond 0.000
Sidechain Hb -2.162 Torsional clash 0.149
Van der Waals -4.801 Backbone clash 0.009
Electrostatics 0.144 Helix dipole 0.000
Solvation Polar 6.002 Water bridges 0.111
Solvation Hyd -6.679 Disulfide 0.000
VdW clashes 0.678 Electrost. Kon 0.034
Entropy sc 0.868 Part.cov.bonds 0.000
Entropy mc

4.484

 ΔGstability

58.800
       

Predicted ligand sequences for model [LSB1_1CKB-17.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).
 
  LSB1_1CKB-17.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRYIWGWSL 0.0
2 RRYIWGRSL 0.07
3 RRYIWGWSF 0.09
4 RRWIWGWSL 0.13
5 RRYIWGWWL 0.13
6 RRYIWGRSF 0.15
7 RRYIWGWSI 0.16
8 RRWIWGRSL 0.19
9 RRYMWGWSL 0.19
10 RRYIWGRWL 0.2
11 RPYIWGWSL 0.21
12 RRWIWGWSF 0.21
13 RRYIWGWWF 0.22
14 RRYIWGRSI 0.23
15 RRLIWGWSL 0.23
16 RRWIWGWWL 0.26
17 RRYMWGRSL 0.26
18 RRWIWGRSF 0.28
19 RRYIWGRWF 0.28
20 RRYMWGWSF 0.28
21 RPYIWGRSL 0.28
22 RRLIWGRSL 0.29
23 RRWIWGWSI 0.29
24 RRYIWGWWI 0.29
25 RPYIWGWSF 0.29
26 RRLIWGWSF 0.31
27 RRYMWGWWL 0.32
28 RRWIWGRWL 0.32
29 RRWMWGWSL 0.32
30 RPWIWGWSL 0.33
31 RPYIWGWWL 0.34
32 RRWIWGWWF 0.34
33 RRYMWGRSF 0.34
34 RRYMWGWSI 0.35
35 RRWIWGRSI 0.36
36 RRLIWGWWL 0.36
37 RRYIWGRWI 0.36
38 RPYIWGRSF 0.36
39 RPYIWGWSI 0.37
40 RRLIWGRSF 0.38
41 RRWMWGRSL 0.39
42 RRLIWGWSI 0.39
43 RRYMWGRWL 0.39
44 RHYIWGWSL 0.39
45 RPYMWGWSL 0.4
46 RPWIWGRSL 0.4
47 RPYIWGRWL 0.41
48 RRYMWGWWF 0.41
49 RRWIWGRWF 0.41
50 RRWMWGWSF 0.41
51 RPWIWGWSF 0.42
52 RPYIWGWWF 0.42
53 RRWIWGWWI 0.42
54 RRLMWGWSL 0.42
55 RRLIWGRWL 0.42
56 RRYMWGRSI 0.42
57 RPLIWGWSL 0.43
58 RRLIWGWWF 0.44
59 RPYIWGRSI 0.44
60 RRWMWGWWL 0.45
61 RRLIWGRSI 0.46
62 RHYIWGRSL 0.46
63 RPWIWGWWL 0.46
64 RPYMWGRSL 0.47
65 RRWMWGRSF 0.47
66 RRYMWGRWF 0.47
67 RRYMWGWWI 0.48
68 RHYIWGWSF 0.48
69 RRWMWGWSI 0.48
70 RPYMWGWSF 0.49
71 RPYIWGRWF 0.49
72 RRLMWGRSL 0.49
73 RRWIWGRWI 0.49
74 RPWIWGRSF 0.49
75 RPWIWGWSI 0.5
76 RPYIWGWWI 0.5
77 RPLIWGRSL 0.5
78 RRLMWGWSF 0.51
79 RRLIWGRWF 0.51
80 RHWIWGWSL 0.52
81 RPLIWGWSF 0.52
82 RRWMWGRWL 0.52
83 RRLIWGWWI 0.52
84 RHYIWGWWL 0.52
85 RPWIWGRWL 0.53
86 RPYMWGWWL 0.53
87 RPWMWGWSL 0.53
88 RRWMWGWWF 0.54
89 RRLMWGWWL 0.55
90 RPYMWGRSF 0.55
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRLIWGWSF

4.18

-14.59

-10.41
2 RPYIWGWSF

5.3

-15.19

-9.89
3 RRYIWGRSF

5.93

-15.57

-9.64
4 RRYIWGRSL

5.41

-14.97

-9.56
5 RRLIWGRSL

5.26

-14.72

-9.46
6 RRWIWGRSF

4.41

-13.86

-9.45
7 RRWMWGWSL

4.51

-13.85

-9.34
8 RRYIWGWSF

4.83

-13.89

-9.06
9 RRYIWGRSI

5.53

-14.47

-8.94
10 RPWIWGWSL

4.55

-13.4

-8.85
11 RRYIWGRWF

4.85

-13.66

-8.81
12 RRYIWGWSL

5.18

-13.82

-8.64
13 RRYIWGWWL

4.6

-13.24

-8.64
14 RRYIWGWSI

5.2

-13.7

-8.5
15 RRYMWGRSL

5.4

-13.88

-8.48
16 RRWIWGWSF

5.34

-13.65

-8.31
17 RRYMWGWSF

4.33

-12.53

-8.2
18 RPYIWGRSL

5.02

-12.86

-7.84
19 RRWIWGWSI

5.15

-12.87

-7.72
20 RRWIWGRSL

5.69

-13.22

-7.53
21 RPYIWGWSL

5.77

-13.29

-7.52
22 RRYIWGWWF

5.19

-12.69

-7.5
23 RRYMWGWSL

5.55

-13.04

-7.49
24 RRLIWGWSL

4.81

-11.85

-7.04
25 RRYIWGWWI

5.6

-12.62

-7.02
26 RRYMWGWWL

5.72

-12.7

-6.98
27 RRYIWGRWL

5.84

-12.78

-6.94
28 RRWIWGWSL

5.29

-12.07

-6.78
29 RRWIWGRWL

6.26

-13.01

-6.75
30 RRWIWGWWL

5.54

-10.23

-4.69

 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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