Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1SEM-28.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 10
poly-Ala
A
A
 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 3.996 ΔGbinding -3.833
TOTAL
 0.163
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.284
Van der Waals -4.746 Backbone clash 0.135
Electrostatics 0.087 Helix dipole 0.000
Solvation Polar 5.403 Water bridges -0.154
Solvation Hyd -7.126 Disulfide 0.000
VdW clashes 0.091 Electrost. Kon 0.094
Entropy sc 0.427 Part.cov.bonds 0.000
Entropy mc

3.083

 ΔGstability

44.186
       

Predicted ligand sequences for model [BEM1-D2_1SEM-28.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).
 
  BEM1-D2_1SEM-28.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRRIFPRPRR 0.0
2 RRRIFPRKRR 0.0
3 RRRIFPRRRR 0.01
4 RRRIFKRKRR 0.06
5 RRRIFKRPRR 0.06
6 RRRIFPRPNR 0.07
7 RRRIFKRRRR 0.07
8 RRRIFPRKNR 0.07
9 RRRIFPRRNR 0.08
10 RRRIFRRPRR 0.09
11 RRRIFRRKRR 0.09
12 RRRIFRRRRR 0.1
13 RRHIFPRPRR 0.11
14 RRHIFPRKRR 0.11
15 RRHIFPRRRR 0.12
16 RRRIFKRKNR 0.13
17 RRRIFKRPNR 0.13
18 RRRIFKRRNR 0.14
19 RRRIFRRKNR 0.16
20 RRRIFRRPNR 0.16
21 RRHIFKRKRR 0.17
22 RRHIFKRPRR 0.17
23 RRRIFRRRNR 0.17
24 RRHIFPRKNR 0.18
25 RRHIFKRRRR 0.18
26 RRHIFPRPNR 0.18
27 RRPIFPRPRR 0.18
28 RRPIFPRKRR 0.19
29 RRHIFPRRNR 0.19
30 RRPIFPRRRR 0.19
31 RRHIFRRPRR 0.2
32 RRHIFRRKRR 0.2
33 RRHIFRRRRR 0.21
34 RRRIIPRPRR 0.23
35 RRRLFPRPRR 0.23
36 RRPIFKRPRR 0.24
37 RRRIIPRRRR 0.24
38 RRRLFPRRRR 0.24
39 RRHIFKRPNR 0.24
40 RRRLFPRKRR 0.24
41 RRRIIPRKRR 0.24
42 RRHIFKRKNR 0.24
43 RRPIFKRKRR 0.25
44 RRPIFKRRRR 0.25
45 RRHIFKRRNR 0.25
46 RRPIFPRKNR 0.26
47 RRPIFPRPNR 0.26
48 RRHIFRRPNR 0.27
49 RRPIFRRPRR 0.27
50 RRHIFRRKNR 0.27
51 RRPIFPRRNR 0.27
52 RRPIFRRRRR 0.28
53 RRHIFRRRNR 0.28
54 RRPIFRRKRR 0.28
55 RRRLFKRPRR 0.29
56 RRRIIKRPRR 0.29
57 RRRLFPRPNR 0.3
58 RRRIIPRPNR 0.3
59 RRRLFKRKRR 0.3
60 RRRIIKRKRR 0.3
61 RRRLFKRRRR 0.3
62 RRRIIKRRRR 0.3
63 RRRIIPRKNR 0.31
64 RRRLFPRRNR 0.31
65 RRPIFKRPNR 0.31
66 RRRIIPRRNR 0.31
67 RRRLFPRKNR 0.31
68 RRRLFRRPRR 0.32
69 RRRIIRRPRR 0.32
70 RRRYFPRPRR 0.32
71 RRPIFKRKNR 0.32
72 RRRYFPRKRR 0.32
73 RRPIFKRRNR 0.32
74 RRRIFPRPQR 0.33
75 RRRLFRRRRR 0.33
76 RRRIIRRRRR 0.33
77 RRRIIRRKRR 0.33
78 RRRLFRRKRR 0.33
79 RRRYFPRRRR 0.33
80 RRRIFPRKQR 0.33
81 RRHLFPRPRR 0.34
82 RRRIFPRRQR 0.34
83 RRHIIPRPRR 0.34
84 RRPIFRRPNR 0.34
85 RRHLFPRKRR 0.35
86 RRHIIPRKRR 0.35
87 RRPIFRRKNR 0.35
88 RRHLFPRRRR 0.35
89 RRPIFRRRNR 0.35
90 RRHIIPRRRR 0.35
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRRIFRRRRR

4.68

-18.01

-13.33
2 RRRIFRRKRR

4.1

-14.3

-10.2
3 RRRIFPRKNR

3.46

-13.3

-9.84
4 RRHIFPRRRR

3.44

-13.15

-9.71
5 RRRIFRRKNR

3.45

-12.65

-9.2
6 RRHIFPRKRR

3.5

-12.65

-9.15
7 RRRIFPRRRR

3.67

-12.67

-9.0
8 RRHIFPRKNR

3.42

-12.41

-8.99
9 RRRIFPRKRR

3.83

-12.81

-8.98
10 RRRIFPRRNR

2.79

-11.68

-8.89
11 RRRIFKRKRR

3.45

-12.16

-8.71
12 RRRIFPRPRR

4.43

-13.06

-8.63
13 RRHIFKRRRR

3.68

-12.29

-8.61
14 RRHIFPRRNR

3.59

-12.17

-8.58
15 RRPIFPRPRR

3.04

-11.29

-8.25
16 RRPIFPRKRR

2.86

-11.03

-8.17
17 RRPIFPRRRR

3.7

-11.85

-8.15
18 RRHIFKRKRR

3.48

-11.33

-7.85
19 RRRIFRRPNR

4.56

-12.39

-7.83
20 RRRIFKRKNR

3.27

-11.1

-7.83
21 RRHIFKRPRR

3.11

-10.94

-7.83
22 RRRIFKRRRR

4.54

-12.3

-7.76
23 RRHIFPRPRR

3.51

-11.24

-7.73
24 RRRIFPRPNR

3.72

-11.38

-7.66
25 RRRIFRRRNR

3.85

-11.45

-7.6
26 RRHIFPRPNR

4.4

-11.86

-7.46
27 RRRIFKRRNR

3.12

-10.38

-7.26
28 RRRIFRRPRR

4.13

-11.07

-6.94
29 RRRIFKRPRR

4.07

-10.06

-5.99
30 RRRIFKRPNR

3.99

-8.96

-4.97

 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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