Predicted ligand sequences (modelled structure)


ADAN-name: SLA1-D3_1KA9-15.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
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 8.991 ΔGbinding 2.525
TOTAL
 11.516
Backbone Hb -1.913 Cis_bond 0.000
Sidechain Hb -1.912 Torsional clash 0.520
Van der Waals -4.327 Backbone clash 0.300
Electrostatics 0.368 Helix dipole 0.000
Solvation Polar 6.500 Water bridges -0.004
Solvation Hyd -5.914 Disulfide 0.000
VdW clashes 2.589 Electrost. Kon 0.186
Entropy sc 1.634 Part.cov.bonds 0.000
Entropy mc

4.796

 ΔGstability

44.930
       

Predicted ligand sequences for model [SLA1-D3_1KA9-15.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).
 
  SLA1-D3_1KA9-15.PDB  

(data)
# Predicted Sequences Value Calculate
1 RIFIIHRIH 0.0
2 RFFIIHRIH 0.01
3 RIFIIHRTH 0.04
4 RIHIIHRIH 0.05
5 RIWIIHRIH 0.05
6 RFFIIHRTH 0.06
7 RFHIIHRIH 0.06
8 RFWIIHRIH 0.06
9 RIWIIHRTH 0.1
10 RIHIIHRTH 0.1
11 RFWIIHRTH 0.11
12 RFHIIHRTH 0.11
13 RWFIIHRIH 0.17
14 RIFIIHKIH 0.18
15 RFFIIHKIH 0.19
16 RWFIIHRTH 0.21
17 RWWIIHRIH 0.22
18 RWHIIHRIH 0.22
19 RIFIIHKTH 0.23
20 RIFIIHRNH 0.23
21 RIHIIHKIH 0.23
22 RIWIIHKIH 0.24
23 RFFIIHKTH 0.24
24 RFFIIHRNH 0.24
25 RFHIIHKIH 0.24
26 RFWIIHKIH 0.25
27 RWHIIHRTH 0.26
28 RWWIIHRTH 0.27
29 RIFIVHRIH 0.27
30 RIWIIHKTH 0.28
31 RIHIIHKTH 0.28
32 RIHIIHRNH 0.28
33 RFFIVHRIH 0.28
34 RFHIIHKTH 0.29
35 RIWIIHRNH 0.29
36 RFWIIHKTH 0.29
37 RFHIIHRNH 0.29
38 RFWIIHRNH 0.3
39 RIFIVHRTH 0.32
40 RIHIVHRIH 0.32
41 RIWIVHRIH 0.32
42 RFWIVHRIH 0.33
43 RFHIVHRIH 0.33
44 RFFIVHRTH 0.33
45 RIFIIHIIH 0.34
46 RFFIIHIIH 0.35
47 RWFIIHKIH 0.35
48 YIFIIHRIH 0.35
49 YFFIIHRIH 0.36
50 RIHIVHRTH 0.37
51 RIWIVHRTH 0.37
52 RFHIVHRTH 0.38
53 RIFIIHITH 0.38
54 RFWIVHRTH 0.38
55 RIHIIHIIH 0.39
56 RWFIIHKTH 0.39
57 RFFIIHITH 0.39
58 RIWIIHIIH 0.39
59 YIFIIHRTH 0.4
60 RFWIIHIIH 0.4
61 RFHIIHIIH 0.4
62 RWHIIHKIH 0.4
63 RWFIIHRNH 0.4
64 RWWIIHKIH 0.4
65 YFFIIHRTH 0.41
66 YIWIIHRIH 0.41
67 YIHIIHRIH 0.41
68 YFWIIHRIH 0.42
69 YFHIIHRIH 0.42
70 RIFIIHKNH 0.42
71 RIWIIHITH 0.43
72 RFFIIHKNH 0.43
73 RIHIIHITH 0.43
74 RFHIIHITH 0.44
75 RWFIVHRIH 0.44
76 RFWIIHITH 0.44
77 RWHIIHRNH 0.45
78 RWWIIHKTH 0.45
79 YIHIIHRTH 0.45
80 RWHIIHKTH 0.45
81 YIWIIHRTH 0.45
82 RIFIVHKIH 0.45
83 RWWIIHRNH 0.45
84 RFFIVHKIH 0.46
85 YFWIIHRTH 0.46
86 YFHIIHRTH 0.46
87 RIWIIHKNH 0.47
88 RIHIIHKNH 0.47
89 RFHIIHKNH 0.48
90 RWFIVHRTH 0.48
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RIHIIHRIH

4.77

-3.73

1.04
2 RFWIIHRTH

4.67

-3.5

1.17
3 RWFIIHRIH

3.64

-2.28

1.36
4 RFFIIHKIH

4.4

-3.03

1.37
5 RWHIIHRIH

5.06

-3.55

1.51
6 RIWIIHKIH

4.07

-2.49

1.58
7 RFHIIHRIH

5.99

-4.35

1.64
8 RFHIIHKIH

4.76

-3.08

1.68
9 RIWIIHRIH

4.33

-2.51

1.82
10 RIHIIHKIH

5.25

-3.29

1.96
11 RWWIIHRIH

3.99

-1.98

2.01
12 RIFIIHKIH

6.33

-4.3

2.03
13 RFFIIHRTH

5.49

-3.36

2.13
14 RFFIIHRIH

4.57

-2.42

2.15
15 RWFIIHRTH

5.24

-3.06

2.18
16 RFHIIHRTH

5.32

-3.13

2.19
17 RWHIIHRTH

4.92

-2.63

2.29
18 RIFIIHKTH

5.48

-3.1

2.38
19 RIFIIHRIH

5.65

-3.18

2.47
20 RIWIIHRTH

4.36

-1.88

2.48
21 RIFIIHRTH

5.39

-2.86

2.53
22 RFFIIHRNH

4.68

-2.1

2.58
23 RIHIIHRTH

5.81

-3.18

2.63
24 RIFIVHRIH

6.22

-3.58

2.64
25 RFFIIHKTH

5.87

-2.85

3.02
26 RIWIIHKTH

5.24

-2.03

3.21
27 RIFIIHRNH

6.15

-2.7

3.45
28 RWWIIHRTH

4.99

-1.52

3.47
29 RFWIIHRIH

5.12

-1.49

3.63
30 RFWIIHKIH

6.47

-2.1

4.37

 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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