Predicted ligand sequences (modelled structure)


ADAN-name: NBP2_1SEM-27.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
G
 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 1.700 ΔGbinding -2.067
TOTAL
 -0.367
Backbone Hb -0.887 Cis_bond 0.000
Sidechain Hb -0.888 Torsional clash 0.236
Van der Waals -3.876 Backbone clash 0.301
Electrostatics 0.028 Helix dipole 0.000
Solvation Polar 4.703 Water bridges 0.000
Solvation Hyd -5.331 Disulfide 0.000
VdW clashes 0.780 Electrost. Kon 0.068
Entropy sc 1.076 Part.cov.bonds 0.000
Entropy mc

2.023

 ΔGstability

24.753
       

Predicted ligand sequences for model [NBP2_1SEM-27.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-27.PDB  

(data)
# Predicted Sequences Value Calculate
1 MRRPRRIRR 0.0
2 MRKPRRIRR 0.03
3 MRRPFRIRR 0.03
4 MRKPFRIRR 0.07
5 MRRPRRMRR 0.08
6 MRHPRRIRR 0.1
7 RRRPRRIRR 0.12
8 MRRPMRIRR 0.12
9 MRKPRRMRR 0.12
10 MRRPFRMRR 0.12
11 MRHPFRIRR 0.14
12 MRKPFRMRR 0.15
13 RRRPFRIRR 0.15
14 MRRPRKIRR 0.15
15 MRKPMRIRR 0.15
16 RRKPRRIRR 0.15
17 MRRPFKIRR 0.18
18 MRKPRKIRR 0.18
19 RRKPFRIRR 0.19
20 MRHPRRMRR 0.19
21 MRRPRRIRK 0.2
22 MRRPMRMRR 0.2
23 RRRPRRMRR 0.2
24 MRKPFKIRR 0.21
25 MRHPFRMRR 0.22
26 RRHPRRIRR 0.22
27 MRHPMRIRR 0.22
28 MRRPRKMRR 0.23
29 MRKPRRIRK 0.23
30 MRKPMRMRR 0.23
31 MRRPFRIRK 0.23
32 RRKPRRMRR 0.24
33 RRRPMRIRR 0.24
34 RRRPFRMRR 0.24
35 MRHPRKIRR 0.25
36 RRHPFRIRR 0.26
37 MRKPFRIRK 0.26
38 MRRPMKIRR 0.27
39 MRKPRKMRR 0.27
40 RRRPRKIRR 0.27
41 MRRPFKMRR 0.27
42 RRKPFRMRR 0.27
43 RRKPMRIRR 0.27
44 MRRPRRMRK 0.28
45 MRHPFKIRR 0.29
46 RRKPRKIRR 0.3
47 MRKPFKMRR 0.3
48 MRRPRRIRW 0.3
49 RRRPFKIRR 0.3
50 MRHPRRIRK 0.3
51 MRKPMKIRR 0.3
52 MRRPMRIRK 0.31
53 MRKPRRMRK 0.31
54 MRHPMRMRR 0.31
55 RRHPRRMRR 0.31
56 MRRPFRMRK 0.31
57 RRRPRRIRK 0.32
58 RRRPMRMRR 0.32
59 RRKPFKIRR 0.33
60 MRHPFRIRK 0.33
61 MRKPRRIRW 0.33
62 MRRPFRIRW 0.33
63 MRHPRKMRR 0.34
64 RRHPFRMRR 0.34
65 MRRPRRKRR 0.34
66 MRRPRKIRK 0.34
67 RRHPMRIRR 0.34
68 WRRPRRIRR 0.35
69 MRKPFRMRK 0.35
70 RRRPFRIRK 0.35
71 RRRPRKMRR 0.35
72 MRKPMRIRK 0.35
73 RRKPMRMRR 0.35
74 MRRPMKMRR 0.35
75 RRKPRRIRK 0.35
76 MRKPRRKRR 0.37
77 RRHPRKIRR 0.37
78 MRHPMKIRR 0.37
79 MRRPFRKRR 0.37
80 MRHPFKMRR 0.37
81 MRKPFRIRW 0.37
82 MRKPRKIRK 0.38
83 MRRPFKIRK 0.38
84 WRKPRRIRR 0.38
85 WRRPFRIRR 0.38
86 MRKPMKMRR 0.38
87 RRKPFRIRK 0.38
88 MRHPRRMRK 0.38
89 RRRPFKMRR 0.39
90 MRRPRRMRW 0.39
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MRHPRRMRR

3.19

-14.81

-11.62
2 MRRPRRMRR

3.39

-14.08

-10.69
3 MRRPMRMRR

3.13

-13.19

-10.06
4 RRHPRRIRR

4.04

-13.6

-9.56
5 MRKPRKIRR

3.74

-13.13

-9.39
6 MRKPRRIRK

3.7

-13.02

-9.32
7 MRRPRKMRR

3.12

-12.13

-9.01
8 MRHPRRIRR

3.89

-12.82

-8.93
9 MRKPMRMRR

3.38

-12.29

-8.91
10 MRKPFRMRR

2.69

-11.53

-8.84
11 MRHPMRIRR

3.77

-12.51

-8.74
12 MRHPFRIRR

3.91

-12.51

-8.6
13 MRRPFRIRR

3.85

-12.41

-8.56
14 RRKPRRIRR

4.3

-12.84

-8.54
15 MRHPFRMRR

3.18

-11.62

-8.44
16 MRKPMRIRR

4.01

-12.38

-8.37
17 MRRPMRIRR

3.76

-12.09

-8.33
18 MRKPFRIRR

3.67

-11.62

-7.95
19 MRRPFRMRR

3.14

-11.04

-7.9
20 RRRPRRMRR

3.82

-11.64

-7.82
21 MRRPRRIRR

3.85

-11.44

-7.59
22 MRKPRRIRR

3.77

-11.21

-7.44
23 MRKPRRMRR

2.99

-10.0

-7.01
24 MRKPFKIRR

3.15

-10.14

-6.99
25 MRRPRRIRK

3.49

-10.45

-6.96
26 RRRPRRIRR

4.36

-11.02

-6.66
27 MRRPFKIRR

4.07

-10.54

-6.47
28 RRKPFRIRR

3.49

-9.73

-6.24
29 RRRPFRIRR

4.32

-9.9

-5.58
30 MRRPRKIRR

3.25

-7.49

-4.24

 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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