Predicted ligand sequences (modelled structure)


ADAN-name: LSB3_1SSH-21.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
G
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 0.836 ΔGbinding -0.923
TOTAL
 -0.087
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 0.091
Van der Waals -1.119 Backbone clash 0.001
Electrostatics 0.119 Helix dipole 0.000
Solvation Polar 0.797 Water bridges -0.016
Solvation Hyd -1.800 Disulfide 0.000
VdW clashes 0.179 Electrost. Kon 0.164
Entropy sc 0.035 Part.cov.bonds 0.000
Entropy mc

0.626

 ΔGstability

19.224
       

Predicted ligand sequences for model [LSB3_1SSH-21.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-21.PDB  

(data)
# Predicted Sequences Value Calculate
1 RWIMGIPTWR 0.0
2 RWFMGIPTWR 0.03
3 RWIMGFPTWR 0.03
4 RWQMGIPTWR 0.04
5 RWFMGFPTWR 0.06
6 RWQMGFPTWR 0.07
7 RWIMGYPTWR 0.07
8 HWIMGIPTWR 0.08
9 RWQMGYPTWR 0.1
10 RWFMGYPTWR 0.1
11 HWIMGFPTWR 0.11
12 HWFMGIPTWR 0.12
13 QWIMGIPTWR 0.12
14 HWQMGIPTWR 0.12
15 QWIMGFPTWR 0.15
16 HWQMGFPTWR 0.15
17 QWFMGIPTWR 0.15
18 HWIMGYPTWR 0.15
19 RRIMGIPTWR 0.15
20 HWFMGFPTWR 0.15
21 QWQMGIPTWR 0.16
22 RRIMGFPTWR 0.18
23 HWQMGYPTWR 0.18
24 QWQMGFPTWR 0.18
25 QWFMGFPTWR 0.18
26 QWIMGYPTWR 0.18
27 RRFMGIPTWR 0.18
28 HWFMGYPTWR 0.18
29 RRQMGIPTWR 0.19
30 RRIMGYPTWR 0.21
31 RRFMGFPTWR 0.21
32 RRQMGFPTWR 0.21
33 QWFMGYPTWR 0.22
34 QWQMGYPTWR 0.22
35 HRIMGIPTWR 0.23
36 RRFMGYPTWR 0.25
37 RRQMGYPTWR 0.25
38 HRIMGFPTWR 0.26
39 QRIMGIPTWR 0.27
40 HRFMGIPTWR 0.27
41 HRQMGIPTWR 0.27
42 HRFMGFPTWR 0.29
43 QRQMGIPTWR 0.3
44 QRFMGIPTWR 0.3
45 HRIMGYPTWR 0.3
46 HRQMGFPTWR 0.3
47 QRIMGFPTWR 0.3
48 RWIMGIPTWH 0.31
49 HRQMGYPTWR 0.33
50 QRIMGYPTWR 0.33
51 QRQMGFPTWR 0.33
52 HRFMGYPTWR 0.33
53 QRFMGFPTWR 0.33
54 RWIMHIPTWR 0.34
55 RWIMGFPTWH 0.34
56 RWFMGIPTWH 0.35
57 RWIMGITTWR 0.35
58 RWQMGIPTWH 0.35
59 RIIMGIPTWR 0.36
60 RWQMHIPTWR 0.37
61 QRFMGYPTWR 0.37
62 RWFMHIPTWR 0.37
63 RWIMHFPTWR 0.37
64 QRQMGYPTWR 0.37
65 RWQMGFPTWH 0.38
66 RWIMGYPTWH 0.38
67 RWFMGFPTWH 0.38
68 RWIMGFTTWR 0.38
69 RWQMGITTWR 0.39
70 RWFMGITTWR 0.39
71 RIIMGFPTWR 0.39
72 RWFMHFPTWR 0.4
73 RWIMHYPTWR 0.4
74 RWQMHFPTWR 0.4
75 HWIMGIPTWH 0.4
76 RIQMGIPTWR 0.4
77 RIFMGIPTWR 0.4
78 RWFMGYPTWH 0.41
79 RWQMGYPTWH 0.42
80 HWIMGFPTWH 0.42
81 HWIMHIPTWR 0.42
82 RWFMGFTTWR 0.42
83 RWIMGYTTWR 0.42
84 RWQMGFTTWR 0.42
85 QWIMGIPTWH 0.43
86 HWQMGIPTWH 0.43
87 RIFMGFPTWR 0.43
88 HWFMGIPTWH 0.43
89 RIIMGYPTWR 0.43
90 RWFMHYPTWR 0.43
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RWIMGFPTWR

2.77

-8.21

-5.44
2 RWFMGIPTWR

3.01

-8.24

-5.23
3 QWIMGFPTWR

2.92

-8.07

-5.15
4 QWIMGYPTWR

2.87

-8.0

-5.13
5 QWIMGIPTWR

3.01

-8.08

-5.07
6 RRIMGIPTWR

2.5

-7.45

-4.95
7 RRIMGFPTWR

2.33

-7.19

-4.86
8 QWFMGFPTWR

2.93

-7.79

-4.86
9 RWQMGFPTWR

2.98

-7.82

-4.84
10 RRIMGYPTWR

2.25

-7.05

-4.8
11 RWFMGFPTWR

3.11

-7.87

-4.76
12 RRFMGIPTWR

2.43

-7.19

-4.76
13 RWQMGYPTWR

3.1

-7.8

-4.7
14 QWFMGIPTWR

3.01

-7.64

-4.63
15 RWIMGIPTWR

3.28

-7.89

-4.61
16 QWQMGFPTWR

2.98

-7.52

-4.54
17 RWQMGIPTWR

3.16

-7.66

-4.5
18 RRQMGIPTWR

2.22

-6.65

-4.43
19 HWFMGYPTWR

2.17

-6.6

-4.43
20 HWFMGFPTWR

2.14

-6.5

-4.36
21 QWQMGIPTWR

2.88

-7.2

-4.32
22 HWQMGFPTWR

3.03

-7.09

-4.06
23 HWFMGIPTWR

2.02

-6.02

-4.0
24 RWFMGYPTWR

3.59

-7.48

-3.89
25 RWIMGYPTWR

3.38

-7.2

-3.82
26 HWQMGIPTWR

2.16

-5.89

-3.73
27 HWIMGYPTWR

2.13

-5.79

-3.66
28 HWQMGYPTWR

2.68

-6.29

-3.61
29 HWIMGFPTWR

2.73

-6.18

-3.45
30 HWIMGIPTWR

2.06

-4.87

-2.81

 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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