Predicted ligand sequences (modelled structure)


ADAN-name: LSB3_1SSH-1.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 2.959 ΔGbinding -4.722
TOTAL
 -1.763
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 2.066
Van der Waals -4.385 Backbone clash 0.138
Electrostatics -0.146 Helix dipole 0.000
Solvation Polar 4.565 Water bridges -0.010
Solvation Hyd -6.413 Disulfide 0.000
VdW clashes 0.007 Electrost. Kon -0.199
Entropy sc 0.987 Part.cov.bonds 0.000
Entropy mc

1.357

 ΔGstability

15.123
       

Predicted ligand sequences for model [LSB3_1SSH-1.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).
 
  LSB3_1SSH-1.PDB  

(data)
# Predicted Sequences Value Calculate
1 KKRRRWMDRW 0.0
2 KYRRRWMDRW 0.06
3 KKRRRWMRRW 0.09
4 KKRRRWMDRY 0.12
5 KKRRKWMDRW 0.13
6 KKRRPWMDRW 0.13
7 KYRRRWMRRW 0.15
8 KYRRRWMDRY 0.17
9 KYRRPWMDRW 0.18
10 KYRRKWMDRW 0.19
11 MKRRRWMDRW 0.2
12 KKRRRWMRRY 0.21
13 KKRRRWMDRF 0.21
14 KKRRPWMRRW 0.22
15 KKRRRWMDEW 0.23
16 KKRRKWMRRW 0.23
17 KKRRPWMDRY 0.24
18 KKRRRWMPRW 0.25
19 MYRRRWMDRW 0.25
20 KKRRRWWDRW 0.25
21 KKRRKWMDRY 0.25
22 KYRRRWMRRY 0.27
23 KYRRRWMDRF 0.27
24 KYRRKWMRRW 0.28
25 KYRRPWMRRW 0.28
26 KYRRRWMDEW 0.28
27 KKRRRWKDRW 0.28
28 MKRRRWMRRW 0.29
29 KYRRRWWDRW 0.3
30 KYRRKWMDRY 0.3
31 KYRRRWMPRW 0.3
32 KYRRPWMDRY 0.3
33 KKKRRWMDRW 0.3
34 KKRRRWMRRF 0.31
35 MKRRRWMDRY 0.31
36 WKRRRWMDRW 0.32
37 KKRRRWMREW 0.32
38 MKRRPWMDRW 0.32
39 MKRRKWMDRW 0.33
40 KKRRRWWRRW 0.34
41 KKRRPWMRRY 0.34
42 KKQRRWMDRW 0.34
43 KKRRRWMDEY 0.34
44 KYRRRWKDRW 0.34
45 MYRRRWMRRW 0.34
46 KKRRPWMDRF 0.34
47 KKRRKWMRRY 0.34
48 KKRRPWMDEW 0.35
49 KKRRKWMDRF 0.35
50 KKRRKWMDEW 0.36
51 KKRRRWMPRY 0.36
52 KYKRRWMDRW 0.36
53 KYRRRWMRRF 0.36
54 KKRRRWWDRY 0.36
55 KKRRPWWDRW 0.37
56 MYRRRWMDRY 0.37
57 KKRRPWMPRW 0.37
58 KKRRRWKRRW 0.37
59 WYRRRWMDRW 0.37
60 KYRRRWMREW 0.38
61 KKRRKWMPRW 0.38
62 KKRRKWWDRW 0.38
63 MYRRKWMDRW 0.38
64 MYRRPWMDRW 0.38
65 KYRRPWMRRY 0.39
66 KYRRKWMRRY 0.4
67 KYRRKWMDRF 0.4
68 KYRRRWMDEY 0.4
69 KYRRRWWRRW 0.4
70 KYRRPWMDRF 0.4
71 KKRRRWKDRY 0.4
72 KYQRRWMDRW 0.4
73 KKKRRWMRRW 0.4
74 KYRRPWMDEW 0.41
75 WKRRRWMRRW 0.41
76 KKRRPWKDRW 0.41
77 KKRRKWKDRW 0.41
78 MKRRRWMRRY 0.41
79 MKRRPWMRRW 0.41
80 MKRRRWMDRF 0.41
81 KYRRKWMDEW 0.42
82 KYRRRWWDRY 0.42
83 KYRRRWMPRY 0.42
84 MKRRRWMDEW 0.42
85 MKRRKWMRRW 0.42
86 KKKRRWMDRY 0.42
87 KYRRPWMPRW 0.43
88 KKKRKWMDRW 0.43
89 KYRRRWKRRW 0.43
90 KKKRPWMDRW 0.43
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 KKRRRWMDRW

4.32

-14.81

-10.49
2 KKRRPWMDRY

3.67

-13.54

-9.87
3 KKRRRWMDRY

3.85

-13.58

-9.73
4 KKRRKWMDRW

3.89

-13.23

-9.34
5 KKRRRWMRRY

3.49

-12.78

-9.29
6 KKRRPWMRRW

3.75

-12.99

-9.24
7 KKRRRWMDRF

3.99

-13.15

-9.16
8 KKRRKWMDRY

3.51

-12.63

-9.12
9 KYRRKWMDRW

5.62

-14.57

-8.95
10 KKRRPWMDRW

3.72

-12.61

-8.89
11 KYRRRWMDRY

4.17

-12.78

-8.61
12 KKRRRWMDEW

3.99

-12.59

-8.6
13 KKRRRWMRRW

4.02

-12.56

-8.54
14 KKRRRWMPRW

4.33

-12.65

-8.32
15 KYRRKWMDRY

4.36

-12.66

-8.3
16 KKRRKWMRRW

3.8

-12.04

-8.24
17 KKRRRWKDRW

3.98

-12.1

-8.12
18 KYRRKWMRRW

4.79

-12.79

-8.0
19 KYRRRWMRRY

4.73

-12.64

-7.91
20 KKRRRWWDRW

4.03

-11.7

-7.67
21 KYRRRWMDRF

6.0

-13.63

-7.63
22 MKRRRWMRRW

5.06

-12.68

-7.62
23 KYRRRWMDEW

4.43

-11.99

-7.56
24 KYRRRWMRRW

5.68

-13.03

-7.35
25 MKRRRWMDRW

5.64

-12.69

-7.05
26 KYRRPWMRRW

4.89

-11.52

-6.63
27 KYRRRWWDRW

5.0

-11.28

-6.28
28 KYRRPWMDRW

5.37

-10.42

-5.05
29 KYRRRWMDRW

5.65

-10.29

-4.64
30 MYRRRWMDRW

6.55

-10.65

-4.1

 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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