Predicted ligand sequences (modelled structure)


ADAN-name: BUD14_1CKA-25.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 5.497 ΔGbinding 4.320
TOTAL
 9.817
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.400
Van der Waals -3.343 Backbone clash 0.065
Electrostatics 0.364 Helix dipole 0.000
Solvation Polar 3.484 Water bridges -0.011
Solvation Hyd -4.892 Disulfide 0.000
VdW clashes 4.755 Electrost. Kon 0.421
Entropy sc 0.141 Part.cov.bonds 0.000
Entropy mc

3.001

 ΔGstability

36.371
       

Predicted ligand sequences for model [BUD14_1CKA-25.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).
 
  BUD14_1CKA-25.PDB  

(data)
# Predicted Sequences Value Calculate
1 RMRPFPRFF 0.0
2 EMRPFPRFF 0.04
3 KMRPFPRFF 0.05
4 RLRPFPRFF 0.07
5 ELRPFPRFF 0.1
6 KLRPFPRFF 0.11
7 RMRPFPRFW 0.14
8 EMRPFPRFW 0.17
9 KMRPFPRFW 0.18
10 RMRPMPRFF 0.19
11 RMRPFPRRF 0.2
12 RLRPFPRFW 0.2
13 EMRPMPRFF 0.23
14 RFRPFPRFF 0.24
15 KMRPMPRFF 0.24
16 ELRPFPRFW 0.24
17 EMRPFPRRF 0.24
18 KMRPFPRRF 0.25
19 RMRRFPRFF 0.25
20 KLRPFPRFW 0.25
21 RMRFFPRFF 0.26
22 RLRPMPRFF 0.26
23 RLRPFPRRF 0.27
24 RMRPFPRMF 0.28
25 EFRPFPRFF 0.28
26 EMRRFPRFF 0.29
27 KFRPFPRFF 0.29
28 KLRPMPRFF 0.3
29 ELRPMPRFF 0.3
30 KMRRFPRFF 0.3
31 EMRFFPRFF 0.3
32 ELRPFPRRF 0.3
33 KMRFFPRFF 0.31
34 EMRPFPRMF 0.31
35 KLRPFPRRF 0.31
36 KMRPFPRMF 0.32
37 RLRRFPRFF 0.32
38 RMRPLPRFF 0.32
39 RLRFFPRFF 0.33
40 RMRPMPRFW 0.33
41 RMRPFPRRW 0.34
42 RLRPFPRMF 0.34
43 ELRRFPRFF 0.35
44 KLRRFPRFF 0.36
45 EMRPLPRFF 0.36
46 RFRPFPRFW 0.37
47 KMRPLPRFF 0.37
48 EMRPMPRFW 0.37
49 EMRPFPRRW 0.37
50 ELRFFPRFF 0.37
51 KLRFFPRFF 0.38
52 ELRPFPRMF 0.38
53 KMRPMPRFW 0.38
54 KMRPFPRRW 0.38
55 RLRPLPRFF 0.39
56 RMRPMPRRF 0.39
57 KLRPFPRMF 0.39
58 RLRPMPRFW 0.39
59 RMRRFPRFW 0.39
60 RLRPFPRRW 0.4
61 RMRFFPRFW 0.4
62 RMRPFPRMW 0.41
63 EFRPFPRFW 0.41
64 EMRRFPRFW 0.42
65 KFRPFPRFW 0.42
66 ELRPMPRFW 0.43
67 RFRPMPRFF 0.43
68 KMRRFPRFW 0.43
69 EMRPMPRRF 0.43
70 KLRPLPRFF 0.43
71 ELRPLPRFF 0.43
72 KLRPMPRFW 0.44
73 RMRRMPRFF 0.44
74 EMRFFPRFW 0.44
75 RFRPFPRRF 0.44
76 KMRPMPRRF 0.44
77 ELRPFPRRW 0.44
78 KMRFFPRFW 0.45
79 EMRPFPRMW 0.45
80 KLRPFPRRW 0.45
81 RLRRFPRFW 0.45
82 RMRRFPRRF 0.45
83 RMRFMPRFF 0.45
84 KMRPFPRMW 0.46
85 RLRPMPRRF 0.46
86 RLRFFPRFW 0.46
87 RMRPLPRFW 0.46
88 RMRFFPRRF 0.46
89 RMRPMPRMF 0.47
90 EFRPMPRFF 0.47
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 KMRPFPRFF

3.16

-9.79

-6.63
2 RLRPFPRFF

2.97

-9.39

-6.42
3 KLRPFPRFF

3.61

-9.59

-5.98
4 RMRPMPRFF

3.06

-9.02

-5.96
5 ELRPFPRFF

3.22

-8.68

-5.46
6 EMRRFPRFF

3.38

-8.78

-5.4
7 RLRPFPRRF

3.1

-8.26

-5.16
8 EMRPFPRRF

3.21

-7.77

-4.56
9 RLRPMPRFF

3.47

-8.02

-4.55
10 RMRPFPRFW

3.01

-7.52

-4.51
11 RMRPFPRMF

4.66

-9.12

-4.46
12 ELRPMPRFF

5.03

-9.2

-4.17
13 KMRPMPRFF

3.59

-7.7

-4.11
14 KMRRFPRFF

3.68

-7.75

-4.07
15 KLRPMPRFF

3.6

-7.64

-4.04
16 RMRRFPRFF

3.5

-7.45

-3.95
17 EMRPFPRFF

3.52

-7.41

-3.89
18 KLRPFPRFW

3.85

-7.46

-3.61
19 RLRPFPRFW

3.81

-7.34

-3.53
20 RMRFFPRFF

4.58

-8.01

-3.43
21 RMRPFPRRF

4.81

-7.87

-3.06
22 EMRPFPRFW

3.61

-6.59

-2.98
23 KMRPFPRFW

4.88

-7.85

-2.97
24 KMRPFPRRF

3.6

-6.3

-2.7
25 EMRPMPRFF

3.71

-6.08

-2.37
26 ELRPFPRFW

3.96

-6.0

-2.04
27 KFRPFPRFF

4.76

-6.28

-1.52
28 EFRPFPRFF

5.14

-6.39

-1.25
29 RMRPFPRFF

5.4

-6.59

-1.19
30 RFRPFPRFF

4.82

-4.28

0.54

 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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