Predicted ligand sequences (modelled structure)


ADAN-name: BOI1_1YCS-21.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 G
G
 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 3.749 ΔGbinding -2.075
TOTAL
 1.674
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 0.270
Van der Waals -2.824 Backbone clash 0.271
Electrostatics 0.043 Helix dipole 0.000
Solvation Polar 2.914 Water bridges -0.069
Solvation Hyd -3.913 Disulfide 0.000
VdW clashes 0.714 Electrost. Kon 0.003
Entropy sc 1.403 Part.cov.bonds 0.000
Entropy mc

2.433

 ΔGstability

67.206
       

Predicted ligand sequences for model [BOI1_1YCS-21.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).
 
  BOI1_1YCS-21.PDB  

(data)
# Predicted Sequences Value Calculate
1 WRIFGIPNMR 0.0
2 WRIFGFPNMR 0.04
3 WRRFGIPNMR 0.04
4 WRIFGIPNMK 0.05
5 WRQFGIPNMR 0.05
6 WRIWGIPNMR 0.06
7 WRIFGIPNMM 0.07
8 WRIFGYPNMR 0.07
9 WRRFGFPNMR 0.08
10 WRRFGIPNMK 0.09
11 WRIFGFPNMK 0.09
12 WRQFGFPNMR 0.09
13 WRRWGIPNMR 0.1
14 WRIWGFPNMR 0.1
15 WRIFGFPNMM 0.11
16 WRRFGIPNMM 0.11
17 WRQFGIPNMK 0.11
18 WRRFGYPNMR 0.11
19 WRIWGIPNMK 0.11
20 WRIFGYPNMK 0.12
21 WRQFGYPNMR 0.12
22 WRQWGIPNMR 0.12
23 WRIWGYPNMR 0.13
24 WRIFGIPNHR 0.13
25 WRQFGIPNMM 0.13
26 WRRFGFPNMK 0.13
27 WRIWGIPNMM 0.13
28 WRIFGYPNMM 0.14
29 WRQFGFPNMK 0.14
30 WRRWGFPNMR 0.14
31 WRRFGFPNMM 0.15
32 WRRWGIPNMK 0.15
33 WRIWGFPNMK 0.15
34 WRQWGFPNMR 0.15
35 WRQFGFPNMM 0.16
36 WRRFGYPNMK 0.16
37 WRIFGFPNHR 0.17
38 WRRFGIPNHR 0.17
39 WRQWGIPNMK 0.17
40 WRRWGIPNMM 0.17
41 WRIWGFPNMM 0.17
42 WRRWGYPNMR 0.17
43 WRIWGYPNMK 0.18
44 WRIFGIPNHK 0.18
45 WRQFGYPNMK 0.18
46 WRRFGYPNMM 0.18
47 WRIWGIPNHR 0.19
48 WRQWGYPNMR 0.19
49 WRQFGIPNHR 0.19
50 WRRWGFPNMK 0.19
51 WRQWGIPNMM 0.19
52 WRIWGYPNMM 0.2
53 WRIFGIPNHM 0.2
54 WRQFGYPNMM 0.2
55 WRIFGYPNHR 0.2
56 YRIFGIPNMR 0.2
57 WRRFGFPNHR 0.21
58 WRRWGFPNMM 0.21
59 WRQWGFPNMK 0.21
60 WRIFGFPNHK 0.22
61 WRRFGIPNHK 0.22
62 WRQFGFPNHR 0.22
63 WRRWGYPNMK 0.22
64 WRQWGFPNMM 0.22
65 WRIWGFPNHR 0.23
66 ERIFGIPNMR 0.23
67 WRRWGIPNHR 0.23
68 WRIMGIPNMR 0.23
69 WRIFGFPNHM 0.24
70 WRRFGYPNHR 0.24
71 WRRFGIPNHM 0.24
72 WRQWGYPNMK 0.24
73 WRQFGIPNHK 0.24
74 YRIFGFPNMR 0.24
75 WRRWGYPNMM 0.24
76 YRRFGIPNMR 0.24
77 WRQWGIPNHR 0.25
78 WRIWGIPNHK 0.25
79 YRQFGIPNMR 0.25
80 YRIFGIPNMK 0.25
81 WRIFQIPNMR 0.26
82 WRIWGYPNHR 0.26
83 WRQWGYPNMM 0.26
84 WRIFGYPNHK 0.26
85 WRQFGYPNHR 0.26
86 WRQFGIPNHM 0.26
87 WRRFGFPNHK 0.26
88 YRIWGIPNMR 0.26
89 ERIFGFPNMR 0.26
90 ERRFGIPNMR 0.26
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 WRQFGIPNMR

6.23

-9.6

-3.37
2 WRRFGFPNMR

6.1

-9.18

-3.08
3 WRIWGYPNMR

6.11

-9.19

-3.08
4 WRRWGIPNMR

5.12

-8.17

-3.05
5 WRQFGFPNMR

5.42

-8.22

-2.8
6 WRRWGFPNMR

4.96

-7.75

-2.79
7 WRIFGIPNMK

5.85

-8.63

-2.78
8 WRQFGYPNMR

6.32

-9.05

-2.73
9 WRIWGIPNMM

5.21

-7.92

-2.71
10 WRIWGFPNMR

5.13

-7.81

-2.68
11 WRQFGIPNMK

5.44

-8.05

-2.61
12 WRIFGYPNMK

6.62

-9.16

-2.54
13 WRIFGFPNMM

6.21

-8.72

-2.51
14 WRQFGFPNMK

6.78

-9.29

-2.51
15 WRQWGIPNMR

5.07

-7.56

-2.49
16 WRQFGIPNMM

6.43

-8.9

-2.47
17 WRIFGIPNMR

6.1

-8.5

-2.4
18 WRIFGIPNMM

4.98

-7.38

-2.4
19 WRIWGIPNMR

5.84

-8.07

-2.23
20 WRIWGIPNMK

5.06

-7.28

-2.22
21 WRRFGYPNMR

6.31

-8.44

-2.13
22 WRRFGIPNMK

5.44

-7.49

-2.05
23 WRIFGFPNMR

5.67

-7.63

-1.96
24 WRIFGYPNMM

5.17

-7.13

-1.96
25 WRRFGIPNMM

5.48

-7.3

-1.82
26 WRRFGFPNMK

6.02

-7.72

-1.7
27 WRIFGYPNMR

6.94

-8.56

-1.62
28 WRRFGIPNMR

5.2

-6.71

-1.51
29 WRIFGFPNMK

7.13

-7.86

-0.73
30 WRIFGIPNHR

6.87

-5.42

1.45

 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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