Predicted ligand sequences (modelled structure)


ADAN-name: LSB1_1CKA-23.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7
poly-Ala 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 3.243 ΔGbinding 0.453
TOTAL
 3.696
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.271
Van der Waals -2.361 Backbone clash -0.000
Electrostatics -0.109 Helix dipole 0.000
Solvation Polar 2.844 Water bridges 0.000
Solvation Hyd -3.257 Disulfide 0.000
VdW clashes 3.121 Electrost. Kon -0.105
Entropy sc 0.803 Part.cov.bonds 0.000
Entropy mc

1.797

 ΔGstability

30.247
       

Predicted ligand sequences for model [LSB1_1CKA-23.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).
 
  LSB1_1CKA-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPLMRYI 0.0
2 RPLMRYP 0.02
3 RPLMPYI 0.02
4 RPLMPYP 0.04
5 RPLMRWI 0.1
6 RPLMPWI 0.12
7 RPLMKYI 0.12
8 RPLMRWP 0.12
9 RPLMKYP 0.13
10 RPLMRYY 0.13
11 RPLMPWP 0.14
12 RPLMPYY 0.15
13 WPLMRYI 0.17
14 RRLMRYI 0.19
15 WPLMRYP 0.19
16 WPLMPYI 0.19
17 RRLMRYP 0.21
18 RRLMPYI 0.21
19 WPLMPYP 0.21
20 RPLMRMI 0.21
21 RPLMKWI 0.22
22 RRLMPYP 0.23
23 RPLMRMP 0.23
24 RPLMPMI 0.23
25 RPLMRWY 0.24
26 RPLMKWP 0.24
27 RPLMKYY 0.25
28 RPLMPMP 0.25
29 RPLMPWY 0.26
30 WPLMRWI 0.28
31 WPLMKYI 0.29
32 WPLMRWP 0.29
33 RRLMRWI 0.29
34 RKLMRYI 0.29
35 RRLMKYI 0.3
36 WPLMRYY 0.3
37 WPLMPWI 0.3
38 WPLMKYP 0.31
39 RKLMPYI 0.31
40 RRLMPWI 0.31
41 RRLMRWP 0.31
42 RKLMRYP 0.31
43 RRLMRYY 0.32
44 RRLMKYP 0.32
45 WPLMPYY 0.32
46 WPLMPWP 0.32
47 RKLMPYP 0.33
48 RPLMKMI 0.33
49 RRLMPWP 0.33
50 RRLMPYY 0.34
51 RPLMRMY 0.34
52 RPLMKMP 0.35
53 RPLMKWY 0.35
54 RPLRRYI 0.36
55 RPLMPMY 0.36
56 WRLMRYI 0.36
57 RPLRRYP 0.38
58 WPLMRMI 0.38
59 WRLMPYI 0.38
60 RPLRPYI 0.38
61 WRLMRYP 0.38
62 WPLMKWI 0.39
63 RPLRPYP 0.4
64 WPLMPMI 0.4
65 RKLMRWI 0.4
66 WPLMRMP 0.4
67 WRLMPYP 0.4
68 RPLKRYI 0.4
69 RRLMRMI 0.4
70 RKLMKYI 0.41
71 WPLMKWP 0.41
72 NPLMRYI 0.41
73 WPLMRWY 0.41
74 RRLMKWI 0.41
75 WPLMKYY 0.42
76 WPLMPMP 0.42
77 RKLMRWP 0.42
78 RPLKPYI 0.42
79 RKLMPWI 0.42
80 RRLMRMP 0.42
81 RRLMPMI 0.42
82 RPLKRYP 0.42
83 RKLMKYP 0.43
84 NPLMRYP 0.43
85 NPLMPYI 0.43
86 RRLMKWP 0.43
87 RRLMRWY 0.43
88 WPLMPWY 0.43
89 RKLMRYY 0.43
90 RRLMKYY 0.44
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RPLMKYP

2.45

-9.02

-6.57
2 RPLMPWP

2.52

-9.05

-6.53
3 RPLMRYY

3.25

-9.75

-6.5
4 RPLMRMP

2.83

-9.25

-6.42
5 RPLMPMP

2.4

-8.47

-6.07
6 RPLMPYI

2.45

-8.5

-6.05
7 RRLMRYP

2.63

-8.57

-5.94
8 RPLMPYP

2.38

-8.28

-5.9
9 RPLMRYI

2.02

-7.91

-5.89
10 RPLMRWY

3.25

-9.07

-5.82
11 RPLMRYP

2.54

-8.34

-5.8
12 WPLMRYP

2.49

-8.14

-5.65
13 WPLMRWI

1.83

-7.43

-5.6
14 RRLMPYP

2.41

-7.85

-5.44
15 RPLMKYY

3.21

-8.61

-5.4
16 RPLMPWI

2.48

-7.87

-5.39
17 RPLMKYI

2.43

-7.75

-5.32
18 WPLMRYI

2.43

-7.72

-5.29
19 WPLMPYI

2.32

-7.47

-5.15
20 RPLMRWI

2.56

-7.7

-5.14
21 RRLMPYI

2.45

-7.46

-5.01
22 RPLMKWI

2.84

-7.75

-4.91
23 RRLMRYI

2.88

-7.59

-4.71
24 RPLMRWP

5.06

-9.24

-4.18
25 RPLMRMI

5.04

-9.02

-3.98
26 RPLMPMI

4.8

-8.54

-3.74
27 RPLMPYY

4.86

-8.53

-3.67
28 RPLMPWY

6.21

-9.76

-3.55
29 WPLMPYP

4.17

-7.56

-3.39
30 RPLMKWP

5.01

-8.24

-3.23

 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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