Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1SEM-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 5.221 ΔGbinding -0.714
TOTAL
 4.507
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.278
Van der Waals -1.902 Backbone clash 0.025
Electrostatics -0.139 Helix dipole 0.000
Solvation Polar 2.199 Water bridges -0.000
Solvation Hyd -2.661 Disulfide 0.000
VdW clashes 0.639 Electrost. Kon -0.185
Entropy sc 0.580 Part.cov.bonds 0.000
Entropy mc

1.751

 ΔGstability

29.162
       

Predicted ligand sequences for model [HSE1_1SEM-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).
 
  HSE1_1SEM-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPLRPRY 0.0
2 RPLRPRF 0.01
3 RPLRRRY 0.05
4 RPLRRRF 0.06
5 RRLRPRY 0.12
6 RPLRPRM 0.13
7 RPHRPRY 0.13
8 RRLRPRF 0.14
9 RPHRPRF 0.15
10 RRLRRRY 0.17
11 RPLRRRM 0.18
12 RPHRRRY 0.18
13 RRLRRRF 0.19
14 RPHRRRF 0.2
15 RPLRERY 0.22
16 RPLRERF 0.24
17 RPLRPYY 0.25
18 RRLRPRM 0.26
19 RPMRPRY 0.26
20 RRHRPRY 0.26
21 RPLRPMY 0.26
22 RPLRPMF 0.27
23 RPMRPRF 0.27
24 RRHRPRF 0.27
25 RPLRPYF 0.27
26 RPHRPRM 0.27
27 RKLRPRY 0.29
28 RPMRRRY 0.3
29 RPLRRMY 0.3
30 RKLRPRF 0.3
31 RPLRRYY 0.3
32 RRLRRRM 0.31
33 RRHRRRY 0.31
34 RPLRRYF 0.31
35 RPMRRRF 0.32
36 RRHRRRF 0.32
37 RPHRRRM 0.32
38 RPLRRMF 0.32
39 RKLRRRY 0.34
40 RPHRERY 0.35
41 RKLRRRF 0.35
42 RRLRERY 0.35
43 RPLRERM 0.36
44 RRLRERF 0.36
45 RPHRERF 0.37
46 RRMRPRY 0.38
47 RRLRPMY 0.38
48 RRLRPYY 0.38
49 RPHRPYY 0.38
50 RPMRPRM 0.39
51 RPLRPMM 0.39
52 RPHRPMY 0.39
53 RRHRPRM 0.39
54 RRLRPYF 0.39
55 RPLRPYM 0.39
56 RRLRPMF 0.4
57 RRMRPRF 0.4
58 RPHRPMF 0.4
59 RPHRPYF 0.4
60 RKLRPRM 0.42
61 RRLRRYY 0.42
62 RKHRPRY 0.42
63 RPHRRYY 0.43
64 RRMRRRY 0.43
65 RRLRRMY 0.43
66 RPLRRYM 0.43
67 RKHRPRF 0.43
68 RPMRRRM 0.44
69 RRMRRRF 0.44
70 RRLRRMF 0.44
71 RRHRRRM 0.44
72 RPHRRMY 0.44
73 RPLRRMM 0.44
74 RRLRRYF 0.44
75 RPHRRYF 0.45
76 RPHRRMF 0.45
77 RPLREYY 0.47
78 RKLRRRM 0.47
79 RKHRRRY 0.47
80 RRHRERY 0.48
81 RRLRERM 0.48
82 RPMRERY 0.48
83 RKHRRRF 0.48
84 RPLREMY 0.48
85 RPHRERM 0.49
86 RRHRERF 0.49
87 RPLREYF 0.49
88 RPMRERF 0.49
89 RPLREMF 0.49
90 RPMRPYY 0.51
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RPLRPYY

3.69

-11.04

-7.35
2 RPLRRMY

3.27

-9.97

-6.7
3 RPLRPMY

3.18

-9.6

-6.42
4 RPLRERF

3.44

-9.83

-6.39
5 RRLRRRY

4.85

-10.64

-5.79
6 RPLRPRY

3.64

-9.37

-5.73
7 RPLRPMF

3.47

-9.2

-5.73
8 RKLRPRY

4.25

-9.56

-5.31
9 RRLRPRM

2.94

-8.16

-5.22
10 RPLRERY

4.91

-9.82

-4.91
11 RPLRPRM

3.13

-7.84

-4.71
12 RRLRPRF

3.25

-7.89

-4.64
13 RRLRPRY

4.81

-9.4

-4.59
14 RKLRPRF

4.16

-8.52

-4.36
15 RPHRRRY

3.7

-8.04

-4.34
16 RPMRRRY

5.16

-9.44

-4.28
17 RRLRRRF

4.69

-8.87

-4.18
18 RPLRPRF

3.4

-7.44

-4.04
19 RPHRPRF

4.77

-8.77

-4.0
20 RPHRRRF

3.72

-7.7

-3.98
21 RRHRPRF

2.77

-6.67

-3.9
22 RPLRRRY

3.93

-7.74

-3.81
23 RPHRPRM

3.21

-6.87

-3.66
24 RRHRPRY

4.5

-8.13

-3.63
25 RPHRPRY

4.51

-8.12

-3.61
26 RPLRRRF

4.75

-8.22

-3.47
27 RPMRPRF

4.74

-8.12

-3.38
28 RPLRPYF

3.3

-6.54

-3.24
29 RPMRPRY

5.41

-8.49

-3.08
30 RPLRRRM

3.96

-7.03

-3.07

 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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