Predicted ligand sequences (modelled structure)


ADAN-name: NBP2_1SEM-20.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
poly-Ala
A
A
A
 A A
G
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 1.568 ΔGbinding -2.961
TOTAL
 -1.393
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.229
Van der Waals -4.526 Backbone clash 0.175
Electrostatics 0.089 Helix dipole 0.000
Solvation Polar 4.913 Water bridges 0.000
Solvation Hyd -6.639 Disulfide 0.000
VdW clashes 0.978 Electrost. Kon -0.060
Entropy sc 0.507 Part.cov.bonds 0.000
Entropy mc

2.822

 ΔGstability

24.377
       

Predicted ligand sequences for model [NBP2_1SEM-20.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-20.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRRRPGHRM 0.0
2 RRRKPGHRM 0.01
3 RRRRPGHRW 0.04
4 RRRKPGHRW 0.05
5 RRKRPGHRM 0.05
6 RRPRPGHRM 0.06
7 RRKKPGHRM 0.07
8 RRPKPGHRM 0.07
9 RRKRPGHRW 0.09
10 RRKKPGHRW 0.1
11 RRPRPGHRW 0.1
12 RRPKPGHRW 0.11
13 RRRRPGHRF 0.14
14 RRRKPGHRF 0.16
15 RRRMPGHRM 0.18
16 RRKRPGHRF 0.19
17 RRPRPGHRF 0.2
18 RRKKPGHRF 0.21
19 RRRMPGHRW 0.22
20 RRPKPGHRF 0.22
21 RRKMPGHRM 0.23
22 RRPMPGHRM 0.24
23 RRKMPGHRW 0.27
24 RRRRIGHRM 0.27
25 RRRKIGHRM 0.28
26 RRPMPGHRW 0.28
27 RRRRIGHRW 0.31
28 RRKRIGHRM 0.32
29 RRRKIGHRW 0.32
30 RRRRRGHRM 0.32
31 RRRKRGHRM 0.33
32 RRRMPGHRF 0.33
33 RRPRIGHRM 0.33
34 RRKKIGHRM 0.33
35 RRPKIGHRM 0.34
36 RRKRIGHRW 0.36
37 RRRRRGHRW 0.36
38 RRPRIGHRW 0.36
39 RRRRPGHWM 0.37
40 RRRKRGHRW 0.37
41 RRKRRGHRM 0.37
42 RRKKIGHRW 0.37
43 RRKMPGHRF 0.38
44 RRRKPGHWM 0.38
45 RRPKIGHRW 0.38
46 RRPRRGHRM 0.38
47 RRPMPGHRF 0.39
48 RRKKRGHRM 0.39
49 RRPKRGHRM 0.39
50 RRRRPGHWW 0.41
51 RRRRIGHRF 0.41
52 RRKRRGHRW 0.41
53 RRRKPGHWW 0.42
54 RRKKRGHRW 0.42
55 RRKRPGHWM 0.42
56 RRPRRGHRW 0.42
57 RRPRPGHWM 0.43
58 RRRKIGHRF 0.43
59 RRKKPGHWM 0.43
60 RRPKRGHRW 0.43
61 RRPKPGHWM 0.44
62 RRRMIGHRM 0.45
63 YRRRPGHRM 0.45
64 RRKRIGHRF 0.46
65 RRKRPGHWW 0.46
66 RRRRRGHRF 0.46
67 RRPRPGHWW 0.47
68 RRKKPGHWW 0.47
69 YRRKPGHRM 0.47
70 RRPRIGHRF 0.47
71 RRRKRGHRF 0.48
72 RRPKIGHRF 0.48
73 RRPKPGHWW 0.48
74 RRKKIGHRF 0.48
75 RRRMIGHRW 0.49
76 YRRRPGHRW 0.49
77 RRRMRGHRM 0.5
78 RRKMIGHRM 0.5
79 YRKRPGHRM 0.5
80 YRRKPGHRW 0.5
81 RRRRPGHWF 0.51
82 YRPRPGHRM 0.51
83 RRPMIGHRM 0.51
84 RRKRRGHRF 0.51
85 YRPKPGHRM 0.52
86 YRKKPGHRM 0.52
87 RRPRRGHRF 0.52
88 RRRKPGHWF 0.53
89 RRKKRGHRF 0.53
90 RRRMRGHRW 0.54
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRRRPGHRW

3.08

-14.62

-11.54
2 RRRKPGHRF

3.43

-13.68

-10.25
3 RRRMPGHRM

2.13

-12.22

-10.09
4 RRPRPGHRM

1.7

-11.33

-9.63
5 RRKMPGHRM

1.77

-11.24

-9.47
6 RRRMPGHRW

2.15

-11.28

-9.13
7 RRPKPGHRM

2.27

-10.8

-8.53
8 RRPMPGHRM

1.55

-9.62

-8.07
9 RRRRPGHRM

2.18

-10.18

-8.0
10 RRRRIGHRM

2.44

-10.39

-7.95
11 RRKRIGHRM

2.73

-10.56

-7.83
12 RRKMPGHRW

2.3

-9.9

-7.6
13 RRRKIGHRM

1.72

-9.14

-7.42
14 RRPKPGHRF

2.24

-9.49

-7.25
15 RRKKPGHRM

2.31

-9.44

-7.13
16 RRRKPGHRM

1.83

-8.86

-7.03
17 RRKKPGHRF

2.33

-9.34

-7.01
18 RRRRRGHRM

2.26

-9.1

-6.84
19 RRRRPGHRF

2.06

-8.85

-6.79
20 RRKRPGHRF

2.28

-8.94

-6.66
21 RRKKPGHRW

2.34

-8.91

-6.57
22 RRKRPGHRM

2.23

-8.7

-6.47
23 RRRKIGHRW

2.37

-8.81

-6.44
24 RRPMPGHRW

2.2

-8.13

-5.93
25 RRPRPGHRW

2.11

-8.03

-5.92
26 RRKRPGHRW

2.61

-8.45

-5.84
27 RRRKPGHRW

2.69

-8.26

-5.57
28 RRPKPGHRW

2.13

-7.51

-5.38
29 RRPRPGHRF

2.84

-8.17

-5.33
30 RRRRIGHRW

2.36

-7.59

-5.23

 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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