Predicted ligand sequences (modelled structure)


ADAN-name: NBP2_1SEM-10.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 0.705 ΔGbinding -1.016
TOTAL
 -0.311
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 0.723
Van der Waals -3.255 Backbone clash 0.160
Electrostatics -0.019 Helix dipole 0.000
Solvation Polar 2.979 Water bridges 0.000
Solvation Hyd -4.919 Disulfide 0.000
VdW clashes 1.466 Electrost. Kon -0.072
Entropy sc 0.163 Part.cov.bonds 0.000
Entropy mc

1.918

 ΔGstability

25.731
       

Predicted ligand sequences for model [NBP2_1SEM-10.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-10.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPRRCRWP 0.0
2 RPRRCRHP 0.02
3 RPRRCRWM 0.11
4 RPRRCPWP 0.12
5 RPRRCWWP 0.12
6 RPRRCRHM 0.13
7 RPRRCPHP 0.14
8 RPRRCWHP 0.14
9 RPRRCRWW 0.14
10 RPRRCRHW 0.16
11 RPRRCRWK 0.17
12 RPRRCRHK 0.19
13 RPRRCRRP 0.19
14 RPRRCFWP 0.21
15 RPRRCPWM 0.23
16 RPRRCFHP 0.23
17 RPRRCWWM 0.23
18 RPRRCPHM 0.25
19 RPRRCWHM 0.25
20 RPRRCPWW 0.26
21 RPRRCWWW 0.26
22 RPRRCPHW 0.27
23 RPRRCWHW 0.28
24 RPRRCPWK 0.29
25 RPRRCWWK 0.29
26 RPRRCRRM 0.3
27 RPRRCWRP 0.31
28 RPRRCPHK 0.31
29 RPRRCPRP 0.31
30 RPRRCWHK 0.31
31 RPRRCFWM 0.33
32 RPRRCRRW 0.33
33 RPRRCFHM 0.34
34 RPRRCFWW 0.35
35 RHRRCRWP 0.35
36 RHRRCRHP 0.36
37 RPRRCRRK 0.36
38 RPRRCFHW 0.37
39 RPRRCRMP 0.38
40 RPRRCFWK 0.39
41 RPRRCFHK 0.4
42 RPRRCFRP 0.41
43 RPRRCWRM 0.42
44 RPRRCPRM 0.42
45 RPRRCWRW 0.45
46 RPRRCPRW 0.45
47 RHRRCRWM 0.46
48 RHRRCPWP 0.47
49 RHRRCWWP 0.47
50 RHRRCRHM 0.48
51 RPRRCWRK 0.48
52 RPRRCPRK 0.48
53 RHRRCPHP 0.48
54 RHRRCWHP 0.49
55 RHRRCRWW 0.49
56 RPRRCRMM 0.5
57 RHRRCRHW 0.5
58 RPRRCPMP 0.5
59 RPRRCWMP 0.5
60 RPRRCRMW 0.52
61 RHRRCRWK 0.52
62 RPRRCFRM 0.52
63 RHRRCRHK 0.54
64 RHRRCRRP 0.54
65 RPRRCFRW 0.54
66 RHRRCFWP 0.56
67 RPRRCRMK 0.56
68 RHRRCPWM 0.58
69 RHRRCWWM 0.58
70 RHRRCFHP 0.58
71 RPRRCFRK 0.58
72 RHRRCWHM 0.6
73 RPRRCFMP 0.6
74 RHRRCPHM 0.6
75 RPRRCPMM 0.61
76 RHRRCPWW 0.61
77 RHRRCWWW 0.61
78 RHRRCWHW 0.62
79 RHRRCPHW 0.62
80 RPRRCWMM 0.62
81 RHRRCPWK 0.64
82 RHRRCWWK 0.64
83 RPRRCPMW 0.64
84 RPRRCWMW 0.64
85 RHRRCRRM 0.65
86 RHRRCWRP 0.66
87 RHRRCWHK 0.66
88 RHRRCPHK 0.66
89 RHRRCPRP 0.66
90 RHRRCFWM 0.68
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPRRCWWW

2.22

-10.62

-8.4
2 RPRRCRRP

1.57

-9.81

-8.24
3 RPRRCRHP

1.85

-9.59

-7.74
4 RPRRCWHM

1.76

-9.16

-7.4
5 RPRRCWWP

1.07

-8.43

-7.36
6 RPRRCRHW

1.01

-8.33

-7.32
7 RPRRCRHM

1.03

-8.18

-7.15
8 RPRRCWWM

2.25

-9.39

-7.14
9 RPRRCRWM

1.78

-8.8

-7.02
10 RPRRCPWM

1.53

-8.48

-6.95
11 RPRRCWHK

1.13

-8.05

-6.92
12 RPRRCPWW

2.05

-8.86

-6.81
13 RPRRCPHP

1.13

-7.86

-6.73
14 RPRRCPHM

1.38

-7.98

-6.6
15 RPRRCWWK

2.29

-8.87

-6.58
16 RPRRCRRM

1.35

-7.88

-6.53
17 RPRRCWHW

1.44

-7.9

-6.46
18 RPRRCPHW

1.33

-7.74

-6.41
19 RPRRCPRP

2.21

-8.61

-6.4
20 RPRRCRWW

2.0

-8.3

-6.3
21 RPRRCWRP

1.97

-8.21

-6.24
22 RPRRCRHK

1.9

-8.04

-6.14
23 RPRRCPWK

2.55

-8.67

-6.12
24 RPRRCPHK

1.34

-7.45

-6.11
25 RPRRCFHP

0.99

-7.1

-6.11
26 RPRRCRWP

1.55

-7.54

-5.99
27 RPRRCRWK

1.64

-7.55

-5.91
28 RPRRCWHP

1.33

-7.06

-5.73
29 RPRRCFWP

2.29

-8.01

-5.72
30 RPRRCPWP

1.55

-6.33

-4.78

 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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