Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1SEM-5.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 10
poly-Ala
A
A
 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 7.731 ΔGbinding 5.107
TOTAL
 12.838
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 2.350
Van der Waals -6.110 Backbone clash 0.287
Electrostatics -0.208 Helix dipole 0.000
Solvation Polar 7.095 Water bridges 0.024
Solvation Hyd -8.934 Disulfide 0.000
VdW clashes 10.131 Electrost. Kon -0.273
Entropy sc 0.962 Part.cov.bonds 0.000
Entropy mc

3.121

 ΔGstability

40.439
       

Predicted ligand sequences for model [HSE1_1SEM-5.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-5.PDB  

(data)
# Predicted Sequences Value Calculate
1 WFYWPAYPHI 0.0
2 WFYWPAYPSI 0.01
3 WFYWPAYDHI 0.07
4 WFYWPAYDSI 0.08
5 WFYWPAYPII 0.11
6 WFYWPAWPHI 0.15
7 WFYWPAWPSI 0.16
8 WFYWPAYDII 0.18
9 WFYWPARPHI 0.19
10 QFYWPAYPHI 0.2
11 WFYWPARPSI 0.2
12 QFYWPAYPSI 0.21
13 WFYWPAWDHI 0.23
14 WFYWPAWDSI 0.23
15 WFYWPARDHI 0.26
16 WHYWPAYPHI 0.26
17 WFYWPAWPII 0.27
18 QFYWPAYDHI 0.27
19 WFYWPARDSI 0.27
20 WHYWPAYPSI 0.27
21 QFYWPAYDSI 0.28
22 WFYWPARPII 0.3
23 QFYWPAYPII 0.31
24 WHYWPAYDHI 0.33
25 WHYWPAYDSI 0.34
26 WFYWPAWDII 0.34
27 QFYWPAWPHI 0.36
28 QFYWPAWPSI 0.37
29 WHYWPAYPII 0.37
30 WFYWPARDII 0.37
31 WFYWHAYPHI 0.38
32 QFYWPAYDII 0.38
33 WFYWPAYSHI 0.38
34 WFYWPAYSSI 0.39
35 QFYWPARPHI 0.39
36 WFYWHAYPSI 0.39
37 QFYWPARPSI 0.4
38 WHYWPAWPHI 0.41
39 WHYWPAWPSI 0.42
40 QFYWPAWDHI 0.43
41 WFKWPAYPHI 0.44
42 WHYWPARPHI 0.44
43 QFYWPAWDSI 0.44
44 WHYWPAYDII 0.44
45 WFKWPAYPSI 0.45
46 WFYWHAYDHI 0.45
47 WHYWPARPSI 0.45
48 WFYWHAYDSI 0.46
49 QHYWPAYPHI 0.46
50 QFYWPARDHI 0.46
51 QFYWPAWPII 0.47
52 QHYWPAYPSI 0.47
53 QFYWPARDSI 0.47
54 WFRWPAYPHI 0.48
55 WHYWPAWDHI 0.48
56 WFRWPAYPSI 0.48
57 WFYWPAYSII 0.49
58 WHYWPAWDSI 0.49
59 WFYWHAYPII 0.49
60 QFYWPARPII 0.5
61 WFKWPAYDHI 0.51
62 WHYWPARDHI 0.51
63 WHYWPAWPII 0.52
64 WFKWPAYDSI 0.52
65 WHYWPARDSI 0.52
66 WFYWHAWPHI 0.53
67 WFYWPAWSHI 0.53
68 QHYWPAYDHI 0.53
69 WFYWHAWPSI 0.54
70 WFYWPAWSSI 0.54
71 QFYWPAWDII 0.54
72 QHYWPAYDSI 0.54
73 WHYWPARPII 0.55
74 WFKWPAYPII 0.55
75 WFRWPAYDHI 0.55
76 WFYWHARPHI 0.56
77 WFYWHAYDII 0.56
78 WFRWPAYDSI 0.56
79 WFYWPARSHI 0.57
80 QFYWPARDII 0.57
81 WFYWHARPSI 0.57
82 QHYWPAYPII 0.57
83 QFYWPAYSHI 0.58
84 WFYWPARSSI 0.58
85 QFYWHAYPHI 0.58
86 WHYWPAWDII 0.59
87 QFYWHAYPSI 0.59
88 WFRWPAYPII 0.59
89 QFYWPAYSSI 0.59
90 WFKWPAWPHI 0.6
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 WHYWPAYPHI

4.84

-8.71

-3.87
2 WFYWPAWPHI

4.9

-8.76

-3.86
3 WFYWPARPHI

4.74

-8.15

-3.41
4 WFYWPARPII

4.7

-7.44

-2.74
5 WHYWPAYPII

5.94

-7.64

-1.7
6 WFYWPAYDII

5.13

-6.27

-1.14
7 WHYWPAYDSI

5.57

-6.69

-1.12
8 QFYWPAYDHI

5.84

-6.82

-0.98
9 QFYWPAYPII

5.08

-6.02

-0.94
10 QFYWPAWPSI

5.08

-5.48

-0.4
11 WFYWPAWPSI

5.94

-6.27

-0.33
12 WFYWPARPSI

6.19

-6.37

-0.18
13 QFYWPAYPSI

5.08

-5.25

-0.17
14 WFYWPARDSI

6.18

-6.27

-0.09
15 QFYWPAYPHI

4.23

-4.26

-0.03
16 QFYWPAWPHI

5.12

-4.94

0.18
17 QFYWPAYDSI

5.72

-4.14

1.58
18 WFYWPAYPII

6.08

-3.72

2.36
19 WFYWPAWDHI

5.16

-2.42

2.74
20 WFYWPARDHI

5.72

-2.52

3.2
21 WFYWPAYPHI

6.23

-2.59

3.64
22 WFYWPARDII

4.98

-1.03

3.95
23 WFYWPAWPII

4.98

-1.0

3.98
24 WFYWPAWDII

5.25

-0.79

4.46
25 WHYWPAYPSI

5.16

-0.7

4.46
26 WFYWPAYDHI

6.43

-1.88

4.55
27 WHYWPAYDHI

7.54

-2.46

5.08
28 WFYWPAYPSI

4.49

1.15

5.64
29 WFYWPAYDSI

5.7

1.36

7.06
30 WFYWPAWDSI

6.3

1.16

7.46

 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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