Predicted ligand sequences (modelled structure)


ADAN-name: LSB3_1SSH-18.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
G
 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 1.775 ΔGbinding -3.256
TOTAL
 -1.481
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.770
Van der Waals -3.231 Backbone clash 0.816
Electrostatics 0.182 Helix dipole 0.000
Solvation Polar 2.632 Water bridges -0.073
Solvation Hyd -4.884 Disulfide 0.000
VdW clashes 0.006 Electrost. Kon 0.214
Entropy sc 0.527 Part.cov.bonds 0.000
Entropy mc

1.876

 ΔGstability

14.416
       

Predicted ligand sequences for model [LSB3_1SSH-18.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-18.PDB  

(data)
# Predicted Sequences Value Calculate
1 FPFIRPHRMR 0.0
2 FPFIRPHRMW 0.01
3 FPPIRPHRMR 0.06
4 FPPIRPHRMW 0.08
5 FPFIRPRRMR 0.09
6 FPYIRPHRMR 0.1
7 FPFIRPRRMW 0.1
8 FPYIRPHRMW 0.11
9 FPFIRPHRMK 0.14
10 FPPIRPRRMR 0.15
11 FPPIRPRRMW 0.17
12 FPYIRPRRMR 0.18
13 FPYIRPRRMW 0.2
14 FPFIRPIRMR 0.21
15 FPPIRPHRMK 0.21
16 FPFIRPIRMW 0.22
17 FPFIRPRRMK 0.23
18 FPYIRPHRMK 0.24
19 FPPIRPIRMR 0.27
20 FPPIRPIRMW 0.28
21 FPPIRPRRMK 0.29
22 FPYIRPIRMR 0.3
23 FPYIRPIRMW 0.31
24 FPYIRPRRMK 0.33
25 FPFIRPIRMK 0.35
26 FPFIRPHRKR 0.36
27 FPFIRPHRKW 0.37
28 FPPIRPIRMK 0.41
29 FPPIRPHRKR 0.42
30 FPPIRPHRKW 0.43
31 FPYIRPIRMK 0.44
32 FPYIRPHRKR 0.45
33 FPFIRPRRKR 0.45
34 WPFIRPHRMR 0.46
35 FPFIRPRRKW 0.46
36 FPYIRPHRKW 0.47
37 WPFIRPHRMW 0.47
38 FPFIRPHRKK 0.5
39 FPPIRPRRKR 0.51
40 FPPIRPRRKW 0.52
41 WPPIRPHRMR 0.52
42 FPYIRPRRKR 0.54
43 WPPIRPHRMW 0.54
44 WPYIRPHRMR 0.55
45 WPFIRPRRMR 0.55
46 FPYIRPRRKW 0.56
47 FPPIRPHRKK 0.56
48 FPFIRPIRKR 0.56
49 WPFIRPRRMW 0.56
50 WPYIRPHRMW 0.57
51 FPFIRPIRKW 0.58
52 FPYIRPHRKK 0.59
53 FPFIRPRRKK 0.59
54 WPFIRPHRMK 0.6
55 WPPIRPRRMR 0.61
56 WPPIRPRRMW 0.62
57 FPPIRPIRKR 0.63
58 FPPIRPIRKW 0.64
59 WPYIRPRRMR 0.64
60 FPPIRPRRKK 0.65
61 FPYIRPIRKR 0.66
62 WPYIRPRRMW 0.66
63 WPFIRPIRMR 0.67
64 FPYIRPIRKW 0.67
65 WPPIRPHRMK 0.67
66 FPYIRPRRKK 0.68
67 WPFIRPIRMW 0.68
68 WPFIRPRRMK 0.69
69 WPYIRPHRMK 0.7
70 FPFIRPIRKK 0.71
71 WPPIRPIRMR 0.73
72 WPPIRPIRMW 0.74
73 WPPIRPRRMK 0.75
74 WPYIRPIRMR 0.76
75 WPYIRPIRMW 0.77
76 FPPIRPIRKK 0.77
77 WPYIRPRRMK 0.79
78 FPYIRPIRKK 0.8
79 WPFIRPIRMK 0.81
80 WPFIRPHRKR 0.82
81 WPFIRPHRKW 0.83
82 WPPIRPIRMK 0.87
83 WPPIRPHRKR 0.88
84 WPPIRPHRKW 0.89
85 WPYIRPIRMK 0.9
86 WPYIRPHRKR 0.91
87 WPFIRPRRKR 0.91
88 WPFIRPRRKW 0.92
89 WPYIRPHRKW 0.93
90 WPFIRPHRKK 0.96
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FPPIRPHRMK

6.23

-11.84

-5.61
2 FPFIRPHRKR

6.03

-11.12

-5.09
3 FPPIRPRRMR

6.29

-11.16

-4.87
4 FPPIRPRRMW

6.21

-10.6

-4.39
5 FPPIRPRRMK

6.06

-10.39

-4.33
6 FPYIRPHRMW

5.95

-10.18

-4.23
7 FPPIRPHRMR

6.54

-10.68

-4.14
8 FPYIRPRRMK

6.23

-10.33

-4.1
9 FPFIRPRRMK

6.67

-10.77

-4.1
10 FPFIRPRRMR

6.25

-10.33

-4.08
11 FPPIRPIRMR

6.46

-10.49

-4.03
12 FPYIRPRRMW

6.09

-10.1

-4.01
13 FPPIRPHRMW

5.23

-9.21

-3.98
14 FPFIRPHRMR

6.17

-9.92

-3.75
15 FPPIRPHRKW

5.04

-8.7

-3.66
16 FPFIRPHRKW

5.07

-8.71

-3.64
17 FPFIRPRRMW

6.53

-10.13

-3.6
18 FPPIRPHRKR

6.06

-9.59

-3.53
19 FPFIRPIRMW

6.2

-9.71

-3.51
20 FPYIRPHRMR

6.29

-9.79

-3.5
21 FPFIRPIRMK

6.07

-9.54

-3.47
22 FPYIRPRRMR

6.52

-9.96

-3.44
23 FPPIRPIRMK

6.36

-9.73

-3.37
24 FPFIRPHRMW

6.63

-9.9

-3.27
25 FPFIRPHRMK

6.25

-9.52

-3.27
26 FPFIRPIRMR

5.34

-8.57

-3.23
27 FPYIRPIRMR

6.16

-9.23

-3.07
28 FPYIRPHRMK

6.4

-9.29

-2.89
29 FPYIRPIRMW

6.49

-9.29

-2.8
30 FPPIRPIRMW

6.71

-9.32

-2.61

 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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