Predicted ligand sequences (modelled structure)


ADAN-name: LSB1_1CKA-13.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 1.638 ΔGbinding -2.825
TOTAL
 -1.187
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.638
Van der Waals -3.159 Backbone clash 0.019
Electrostatics 0.082 Helix dipole 0.000
Solvation Polar 2.882 Water bridges -0.023
Solvation Hyd -4.552 Disulfide 0.000
VdW clashes 0.060 Electrost. Kon 0.016
Entropy sc 0.496 Part.cov.bonds 0.000
Entropy mc

2.011

 ΔGstability

24.476
       

Predicted ligand sequences for model [LSB1_1CKA-13.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_1CKA-13.PDB  

(data)
# Predicted Sequences Value Calculate
1 RFRRHRKK 0.0
2 RPRRHRKK 0.01
3 RPFRHRKK 0.03
4 RFRRHRKH 0.03
5 RFFRHRKK 0.03
6 RFPRHRKK 0.03
7 RPRRHRKH 0.04
8 RPPRHRKK 0.04
9 RPRRHPKK 0.04
10 RFRRHPKK 0.04
11 RPFRHRKH 0.06
12 RFFRHPKK 0.06
13 RFFRHRKH 0.06
14 RFPRHRKH 0.06
15 RPPRHRKH 0.07
16 RFPRHPKK 0.07
17 RPRRHPKH 0.07
18 RPPRHPKK 0.07
19 RFRRHRKF 0.07
20 RFRRHPKH 0.07
21 RPFRHPKK 0.07
22 RPRRHRKF 0.08
23 RFFRHPKH 0.09
24 RPPRHPKH 0.1
25 RFFRHRKF 0.1
26 RPFRHRKF 0.1
27 RFRMHRKK 0.1
28 RPFRHPKH 0.1
29 RFPRHPKH 0.1
30 RFPRHRKF 0.1
31 RPPRHRKF 0.11
32 RPRMHRKK 0.11
33 RFRRHPKF 0.11
34 RPRRHPKF 0.12
35 RFRRHRHK 0.12
36 RFFMHRKK 0.12
37 RPRRHRHK 0.13
38 RFFRHPKF 0.13
39 RFPMHRKK 0.13
40 RPFMHRKK 0.13
41 RFRMHRKH 0.13
42 RPRMHRKH 0.14
43 RFPRHPKF 0.14
44 RPFRHPKF 0.14
45 RPPMHRKK 0.14
46 RFRMHPKK 0.14
47 RFPRHRHK 0.15
48 RPRMHPKK 0.15
49 RPPRHPKF 0.15
50 RFRRHRHH 0.15
51 RFFMHRKH 0.15
52 RFFRHRHK 0.15
53 RPFRHRHK 0.16
54 RPRRHRHH 0.16
55 RPPRHRHK 0.16
56 RFFMHPKK 0.16
57 RFPMHRKH 0.16
58 RPFMHRKH 0.16
59 RFRRHPHK 0.16
60 RPRRHPHK 0.17
61 RFPMHPKK 0.17
62 RPFMHPKK 0.17
63 RFRMHRKF 0.17
64 RPPMHRKH 0.17
65 RFRMHPKH 0.17
66 RFPRHRHH 0.18
67 RPRMHPKH 0.18
68 RPRMHRKF 0.18
69 RFFRHRHH 0.18
70 RPPMHPKK 0.18
71 RPPRHRHH 0.19
72 RFFRHPHK 0.19
73 RFPRHPHK 0.19
74 RPFRHRHH 0.19
75 RFFMHPKH 0.19
76 RFRRHPHH 0.19
77 RPFRHPHK 0.19
78 RPRRHRHF 0.2
79 RPPRHPHK 0.2
80 RPRRHPHH 0.2
81 RFPMHRKF 0.2
82 RFPMHPKH 0.2
83 RFRRHRHF 0.2
84 RFFMHRKF 0.2
85 RPFMHRKF 0.2
86 RPFMHPKH 0.2
87 RPPMHPKH 0.21
88 RPPMHRKF 0.21
89 RFRMHPKF 0.21
90 RFPRHRHF 0.22
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPRRHRKH

3.25

-8.65

-5.4
2 RPFRHRKK

3.56

-8.04

-4.48
3 RFPRHRKH

3.1

-7.53

-4.43
4 RFRRHRKK

3.83

-8.13

-4.3
5 RFFRHRKH

3.81

-7.84

-4.03
6 RFPRHPKH

3.78

-7.79

-4.01
7 RPFRHPKH

3.6

-7.6

-4.0
8 RPFRHPKK

3.66

-7.59

-3.93
9 RFFRHPKH

3.86

-7.18

-3.32
10 RPPRHPKK

3.8

-7.03

-3.23
11 RPRRHRKF

3.82

-7.03

-3.21
12 RPFRHRKH

4.15

-7.33

-3.18
13 RFPRHPKK

3.76

-6.87

-3.11
14 RPRRHPKH

4.2

-7.22

-3.02
15 RFPRHRKK

4.63

-7.64

-3.01
16 RPRRHPKK

3.67

-6.59

-2.92
17 RPPRHRKK

4.21

-7.05

-2.84
18 RPPRHRKH

4.01

-6.84

-2.83
19 RPRRHRKK

5.5

-8.23

-2.73
20 RFRRHPKK

4.15

-6.72

-2.57
21 RPPRHPKH

4.05

-6.58

-2.53
22 RFFRHRKK

5.63

-8.06

-2.43
23 RFFRHRKF

5.28

-7.68

-2.4
24 RFRRHRKF

5.49

-7.84

-2.35
25 RFRRHPKH

3.9

-6.15

-2.25
26 RFFRHPKK

3.95

-5.95

-2.0
27 RPFRHRKF

5.56

-6.79

-1.23
28 RFPRHRKF

6.48

-7.18

-0.7
29 RFRRHRKH

6.55

-6.69

-0.14
30 RFRMHRKK

5.95

-5.26

0.69

 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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