Predicted ligand sequences (modelled structure)


ADAN-name: NBP2_1SEM-19.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 2.604 ΔGbinding -0.973
TOTAL
 1.631
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.456
Van der Waals -4.868 Backbone clash 0.068
Electrostatics 0.089 Helix dipole 0.000
Solvation Polar 5.007 Water bridges 0.000
Solvation Hyd -7.211 Disulfide 0.000
VdW clashes 2.131 Electrost. Kon -0.084
Entropy sc 0.563 Part.cov.bonds 0.000
Entropy mc

4.219

 ΔGstability

29.300
       

Predicted ligand sequences for model [NBP2_1SEM-19.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-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRFRMGHHF 0.0
2 RRFRIGHHF 0.01
3 RRKRMGHHF 0.02
4 RRFRRGHHF 0.02
5 RRKRRGHHF 0.04
6 RRIRMGHHF 0.04
7 RRKRIGHHF 0.04
8 RRIRIGHHF 0.06
9 RRIRRGHHF 0.06
10 RRWRMGHHF 0.06
11 RRRRMGHHF 0.07
12 RRWRIGHHF 0.08
13 RRWRRGHHF 0.08
14 RRRRIGHHF 0.09
15 RRRRRGHHF 0.09
16 RRFRNGHHF 0.12
17 RRKRNGHHF 0.14
18 RRIRNGHHF 0.16
19 RRWRNGHHF 0.18
20 RRRRNGHHF 0.19
21 RRFRPGHHF 0.2
22 RRKRPGHHF 0.22
23 RRFRMGHHW 0.22
24 RRKRMGHHW 0.24
25 RRFRRGHHW 0.24
26 RRFRIGHHW 0.24
27 RRIRPGHHF 0.24
28 RRKRRGHHW 0.26
29 RRWRPGHHF 0.26
30 RRKRIGHHW 0.26
31 RRRRPGHHF 0.27
32 RRIRMGHHW 0.27
33 RRIRIGHHW 0.28
34 RRIRRGHHW 0.28
35 RRWRMGHHW 0.28
36 RRRRMGHHW 0.3
37 RRWRIGHHW 0.3
38 RRWRRGHHW 0.3
39 RRRRIGHHW 0.31
40 RRRRRGHHW 0.31
41 RRFRNGHHW 0.34
42 RRKRNGHHW 0.36
43 RRIRNGHHW 0.38
44 RRWRNGHHW 0.4
45 RRRRNGHHW 0.41
46 RRFRPGHHW 0.42
47 RRKRPGHHW 0.44
48 RRIRPGHHW 0.46
49 RRWRPGHHW 0.48
50 RRRRPGHHW 0.49
51 RRFRMGHHL 0.69
52 RRKRMGHHL 0.71
53 RRFRRGHHL 0.71
54 RRFRIGHHL 0.71
55 RRKRRGHHL 0.73
56 RRKRIGHHL 0.73
57 RRIRMGHHL 0.74
58 RRIRIGHHL 0.75
59 RRIRRGHHL 0.75
60 RRWRMGHHL 0.75
61 RRFRMGHHY 0.76
62 RRRRMGHHL 0.77
63 RRWRIGHHL 0.77
64 RRWRRGHHL 0.77
65 RRKRMGHHY 0.78
66 RRFRIGHHY 0.78
67 RRFRRGHHY 0.78
68 RRRRIGHHL 0.78
69 RRRRRGHHL 0.78
70 RRKRRGHHY 0.8
71 RRKRIGHHY 0.8
72 RRIRMGHHY 0.81
73 RRFRNGHHL 0.81
74 RRIRIGHHY 0.82
75 RRIRRGHHY 0.82
76 RRWRMGHHY 0.82
77 RRKRNGHHL 0.83
78 RRRRMGHHY 0.84
79 RRWRIGHHY 0.84
80 RRWRRGHHY 0.84
81 RRRRIGHHY 0.85
82 RRRRRGHHY 0.85
83 RRIRNGHHL 0.85
84 RRWRNGHHL 0.87
85 RRRRNGHHL 0.88
86 RRFRNGHHY 0.88
87 RRFRPGHHL 0.89
88 RRKRNGHHY 0.9
89 RRKRPGHHL 0.91
90 RRIRNGHHY 0.92
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRRRMGHHF

3.16

-10.68

-7.52
2 RRWRMGHHF

3.15

-10.64

-7.49
3 RRIRRGHHF

2.78

-10.07

-7.29
4 RRIRPGHHF

2.96

-10.25

-7.29
5 RRRRIGHHF

2.78

-9.96

-7.18
6 RRWRRGHHF

3.05

-10.22

-7.17
7 RRRRNGHHF

2.78

-9.87

-7.09
8 RRKRRGHHF

3.15

-10.06

-6.91
9 RRFRMGHHW

2.73

-9.6

-6.87
10 RRWRPGHHF

2.69

-9.55

-6.86
11 RRKRMGHHW

2.9

-9.06

-6.16
12 RRFRPGHHF

3.16

-9.09

-5.93
13 RRIRNGHHF

2.91

-8.72

-5.81
14 RRKRIGHHW

3.36

-9.07

-5.71
15 RRKRPGHHF

2.87

-8.42

-5.55
16 RRFRNGHHF

2.96

-8.38

-5.42
17 RRFRIGHHW

2.86

-8.24

-5.38
18 RRKRNGHHF

2.88

-8.01

-5.13
19 RRIRIGHHF

2.87

-7.89

-5.02
20 RRRRRGHHF

3.04

-8.01

-4.97
21 RRFRIGHHF

3.13

-7.85

-4.72
22 RRFRRGHHF

3.79

-8.49

-4.7
23 RRIRMGHHF

2.91

-7.53

-4.62
24 RRKRIGHHF

2.86

-7.28

-4.42
25 RRFRRGHHW

2.95

-7.28

-4.33
26 RRFRMGHHF

2.74

-6.88

-4.14
27 RRKRRGHHW

3.04

-7.14

-4.1
28 RRKRMGHHF

3.16

-7.25

-4.09
29 RRWRIGHHF

2.99

-6.99

-4.0
30 RRWRNGHHF

2.98

-6.87

-3.89

 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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