Predicted ligand sequences (modelled structure)


ADAN-name: NBP2_1GCQ-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 4.083 ΔGbinding -1.884
TOTAL
 2.199
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.207
Van der Waals -1.334 Backbone clash 0.000
Electrostatics -0.064 Helix dipole 0.000
Solvation Polar 1.665 Water bridges 0.000
Solvation Hyd -1.959 Disulfide 0.000
VdW clashes 0.087 Electrost. Kon -0.151
Entropy sc 0.279 Part.cov.bonds 0.000
Entropy mc

0.661

 ΔGstability

37.608
       

Predicted ligand sequences for model [NBP2_1GCQ-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_1GCQ-12.PDB  

(data)
# Predicted Sequences Value Calculate
1 RWIMKRWR 0.0
2 RWIMRRWR 0.03
3 RWIMHRWR 0.04
4 WWIMKRWR 0.04
5 WWIMRRWR 0.07
6 WWIMHRWR 0.08
7 KWIMKRWR 0.11
8 RWIMKRFR 0.12
9 KWIMRRWR 0.14
10 KWIMHRWR 0.15
11 RWIMHRFR 0.16
12 WWIMKRFR 0.16
13 RWIMRRFR 0.16
14 WWIMRRFR 0.19
15 WWIMHRFR 0.2
16 RWIMKRWK 0.22
17 KWIMKRFR 0.23
18 RWIWKRWR 0.23
19 KWIMRRFR 0.26
20 WWIMKRWK 0.26
21 RWIMRRWK 0.26
22 WWIWKRWR 0.27
23 RWIMHRWK 0.27
24 RWIWRRWR 0.27
25 KWIMHRFR 0.27
26 RWIWHRWR 0.28
27 WWIMRRWK 0.29
28 WWIMHRWK 0.3
29 WWIWRRWR 0.3
30 WWIWHRWR 0.31
31 KWIMKRWK 0.33
32 KWIWKRWR 0.34
33 RWIMKRFK 0.34
34 RWIWKRFR 0.35
35 KWIMRRWK 0.36
36 KWIWRRWR 0.37
37 KWIMHRWK 0.37
38 WWIMKRFK 0.38
39 KWIWHRWR 0.38
40 RWIMRRFK 0.38
41 WWIWKRFR 0.39
42 RWIMHRFK 0.39
43 RWIWRRFR 0.39
44 RWIWHRFR 0.4
45 RWIMKRWH 0.41
46 WWIMHRFK 0.42
47 WWIMRRFK 0.42
48 WWIWRRFR 0.43
49 WWIWHRFR 0.43
50 RMIMKRWR 0.43
51 RRIMKRWR 0.44
52 WWIMKRWH 0.44
53 RWIMRRWH 0.44
54 KWIMKRFK 0.45
55 RWIMHRWH 0.45
56 WMIMKRWR 0.46
57 RMIMRRWR 0.46
58 RWIWKRWK 0.46
59 KWIWKRFR 0.46
60 WRIMKRWR 0.47
61 RMIMHRWR 0.47
62 RRIMRRWR 0.47
63 RRIMHRWR 0.48
64 RWIPKRWR 0.48
65 WWIMRRWH 0.48
66 WWIMHRWH 0.49
67 WWIWKRWK 0.49
68 KWIMRRFK 0.49
69 RWIWRRWK 0.49
70 KWIMHRFK 0.49
71 KWIWRRFR 0.5
72 WMIMRRWR 0.5
73 RWIWHRWK 0.5
74 KWIMKRWH 0.51
75 WRIMRRWR 0.51
76 WMIMHRWR 0.51
77 KWIWHRFR 0.51
78 WRIMHRWR 0.52
79 WWIPKRWR 0.52
80 RWIPRRWR 0.52
81 RWIPHRWR 0.53
82 KMIMKRWR 0.53
83 WWIWRRWK 0.53
84 RWIMKRFH 0.53
85 WWIWHRWK 0.54
86 RMIMKRFR 0.55
87 KWIMRRWH 0.55
88 KRIMKRWR 0.55
89 WWIPRRWR 0.56
90 RRIMKRFR 0.56
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 KWIMHRFR

1.63

-9.34

-7.71
2 RWIMHRWK

1.76

-9.4

-7.64
3 RWIMRRFR

2.14

-9.71

-7.57
4 KWIMKRFR

1.9

-9.43

-7.53
5 RWIMKRFR

1.85

-9.36

-7.51
6 RWIMHRWR

1.87

-9.33

-7.46
7 RWIMHRFR

1.76

-9.12

-7.36
8 RWIMKRWK

2.02

-9.36

-7.34
9 WWIMHRFR

1.69

-8.93

-7.24
10 RWIMRRWR

2.0

-9.21

-7.21
11 WWIMHRWR

1.77

-8.91

-7.14
12 KWIMRRWR

1.94

-9.0

-7.06
13 WWIMKRWR

2.14

-9.14

-7.0
14 KWIMHRWR

2.14

-9.1

-6.96
15 KWIMKRWR

2.13

-9.02

-6.89
16 RWIMKRWR

2.39

-9.24

-6.85
17 WWIMKRWK

2.25

-9.05

-6.8
18 RWIMRRWK

2.33

-9.07

-6.74
19 WWIMHRWK

1.89

-8.53

-6.64
20 WWIMRRWK

2.17

-8.78

-6.61
21 WWIMKRFR

2.48

-9.05

-6.57
22 RWIWKRWR

1.78

-8.13

-6.35
23 WWIMRRWR

2.22

-8.52

-6.3
24 RWIWRRWR

1.86

-8.15

-6.29
25 WWIMRRFR

1.69

-7.86

-6.17
26 WWIWHRWR

2.16

-8.26

-6.1
27 RWIWHRWR

2.01

-7.98

-5.97
28 WWIWKRWR

1.89

-7.67

-5.78
29 WWIWRRWR

2.03

-7.55

-5.52
30 KWIMRRFR

2.58

-7.83

-5.25

 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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