Predicted ligand sequences (modelled structure)


ADAN-name: NBP2_1SEM-12.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 0.375 ΔGbinding -2.071
TOTAL
 -1.696
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.214
Van der Waals -1.397 Backbone clash 0.000
Electrostatics -0.122 Helix dipole 0.000
Solvation Polar 1.687 Water bridges -0.005
Solvation Hyd -2.058 Disulfide 0.000
VdW clashes 0.014 Electrost. Kon -0.212
Entropy sc 0.299 Part.cov.bonds 0.000
Entropy mc

0.785

 ΔGstability

22.775
       

Predicted ligand sequences for model [NBP2_1SEM-12.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).
 
  NBP2_1SEM-12.PDB  

(data)
# Predicted Sequences Value Calculate
1 RYMMRMWK 0.0
2 RYWMRMWK 0.05
3 RWMMRMWK 0.06
4 RYMMRMWR 0.06
5 RYMMKMWK 0.06
6 RYMMHMWK 0.07
7 RWWMRMWK 0.11
8 RWMMRMWR 0.11
9 RWMMKMWK 0.11
10 RYWMRMWR 0.11
11 RYWMKMWK 0.11
12 RYMMKMWR 0.11
13 RYWMHMWK 0.12
14 RYMMHMWR 0.13
15 RWMMHMWK 0.13
16 KYMMRMWK 0.16
17 RWWMRMWR 0.16
18 RYMKRMWK 0.16
19 RYWMKMWR 0.16
20 RWMMKMWR 0.17
21 RWWMKMWK 0.17
22 RYWMHMWR 0.18
23 RYFMRMWK 0.18
24 RWWMHMWK 0.18
25 RWMMHMWR 0.19
26 RYMMRMFK 0.19
27 AYMMRMWK 0.2
28 RYMKKMWK 0.21
29 KYWMRMWK 0.21
30 KYMMRMWR 0.21
31 RYMPRMWK 0.21
32 RYWKRMWK 0.21
33 KYMMKMWK 0.21
34 RYMKRMWR 0.21
35 KWMMRMWK 0.22
36 RWWMKMWR 0.22
37 RWMKRMWK 0.22
38 RYMKHMWK 0.23
39 KYMMHMWK 0.23
40 RYFMRMWR 0.23
41 RYMMKMFK 0.24
42 RWFMRMWK 0.24
43 RYFMKMWK 0.24
44 RYMMRMFR 0.24
45 RYWMRMFK 0.24
46 RWWMHMWR 0.24
47 RWMMRMFK 0.25
48 RYFMHMWK 0.25
49 AYWMRMWK 0.25
50 RYMMHMFK 0.26
51 RYWPRMWK 0.26
52 RYMPRMWR 0.26
53 AYMMKMWK 0.26
54 AYMMRMWR 0.26
55 RYWKKMWK 0.26
56 RYWKRMWR 0.26
57 AWMMRMWK 0.26
58 RYMKKMWR 0.27
59 KYWMRMWR 0.27
60 KWMMKMWK 0.27
61 RYMPKMWK 0.27
62 RWWKRMWK 0.27
63 KWWMRMWK 0.27
64 KWMMRMWR 0.27
65 RWMPRMWK 0.27
66 RWMKKMWK 0.27
67 RWMKRMWR 0.27
68 KYMMKMWR 0.27
69 KYWMKMWK 0.27
70 RYWKHMWK 0.28
71 KYWMHMWK 0.28
72 AYMMHMWK 0.28
73 RYMPHMWK 0.28
74 RWFMKMWK 0.29
75 KWMMHMWK 0.29
76 RYMKHMWR 0.29
77 RWMKHMWK 0.29
78 KYMMHMWR 0.29
79 RWFMRMWR 0.29
80 RYFMKMWR 0.29
81 RYWMRMFR 0.29
82 RWMMRMFR 0.3
83 RYMMKMFR 0.3
84 RWMMKMFK 0.3
85 RYWMKMFK 0.3
86 RWWMRMFK 0.3
87 RWFMHMWK 0.31
88 RYFMHMWR 0.31
89 AYMMKMWR 0.31
90 AWWMRMWK 0.31
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RYMMRMWR

1.96

-7.93

-5.97
2 KYMMRMWR

1.77

-7.7

-5.93
3 RWMMHMWR

1.93

-7.82

-5.89
4 RWMMRMWR

2.14

-7.86

-5.72
5 RYMMHMWR

1.72

-7.33

-5.61
6 AYMMRMWK

2.1

-7.67

-5.57
7 RYMMKMWR

1.76

-7.3

-5.54
8 RWMMRMWK

2.37

-7.89

-5.52
9 RYMMRMWK

2.51

-8.03

-5.52
10 RYMMRMFK

1.61

-7.03

-5.42
11 RWMMKMWK

2.2

-7.56

-5.36
12 RWMMKMWR

2.19

-7.54

-5.35
13 RYMKKMWK

1.83

-7.16

-5.33
14 RYMKRMWK

2.3

-7.53

-5.23
15 RYMMHMWK

1.94

-7.16

-5.22
16 RYMMKMWK

2.27

-7.44

-5.17
17 RWMMHMWK

1.98

-7.15

-5.17
18 KYMMRMWK

1.89

-7.01

-5.12
19 RWWMRMWR

3.27

-8.18

-4.91
20 RWWMKMWK

3.08

-7.52

-4.44
21 RYWMHMWK

3.44

-7.84

-4.4
22 RYWMRMWK

3.48

-7.78

-4.3
23 RYWMKMWK

3.2

-7.39

-4.19
24 RWWMHMWK

3.01

-7.15

-4.14
25 RWWMRMWK

3.04

-7.16

-4.12
26 RYWMRMWR

3.96

-7.28

-3.32
27 KYWMRMWK

4.23

-7.25

-3.02
28 RYWMKMWR

4.47

-7.43

-2.96
29 RYFMRMWK

3.92

-6.55

-2.63
30 RYWMHMWR

4.65

-6.75

-2.1

 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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