Predicted ligand sequences (modelled structure)


ADAN-name: LSB3_CKB-OOT-14.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 2.285 ΔGbinding -1.778
TOTAL
 0.507
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.324
Van der Waals -3.512 Backbone clash 0.078
Electrostatics 0.460 Helix dipole 0.000
Solvation Polar 3.570 Water bridges -0.073
Solvation Hyd -5.232 Disulfide 0.000
VdW clashes 0.111 Electrost. Kon 0.563
Entropy sc 0.699 Part.cov.bonds 0.000
Entropy mc

3.862

 ΔGstability

17.236
       

Predicted ligand sequences for model [LSB3_CKB-OOT-14.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_CKB-OOT-14.PDB  

(data)
# Predicted Sequences Value Calculate
1 YHRMIIKMR 0.0
2 YHRMIIKMM 0.04
3 YHRMIIRMR 0.07
4 YHRMIIRMM 0.1
5 YHRMIIWMR 0.12
6 YIRMIIKMR 0.12
7 YHRMVIKMR 0.15
8 YHRMIIWMM 0.15
9 YIRMIIKMM 0.16
10 YIRMIIRMR 0.19
11 YHRMVIKMM 0.19
12 IHRMIIKMR 0.21
13 YIRMIIRMM 0.22
14 YHRMVIRMR 0.22
15 YIRMIIWMR 0.24
16 IHRMIIKMM 0.25
17 YHRMVIRMM 0.26
18 YHRMVIWMR 0.27
19 YIRMVIKMR 0.27
20 YHRMIIKIR 0.27
21 YIRMIIWMM 0.27
22 IHRMIIRMR 0.28
23 YHRMVIWMM 0.31
24 YIRMVIKMM 0.31
25 YHRMIIKIM 0.31
26 YYRMIIKMR 0.32
27 IHRMIIRMM 0.32
28 IHRMIIWMR 0.33
29 IIRMIIKMR 0.33
30 YIRMVIRMR 0.34
31 YHRMIIRIR 0.34
32 YYRMIIKMM 0.36
33 IHRMIIWMM 0.37
34 IHRMVIKMR 0.37
35 IIRMIIKMM 0.37
36 YHRMIIRIM 0.37
37 YIRMVIRMM 0.38
38 YIRMVIWMR 0.39
39 YIRMIIKIR 0.39
40 YHRMIIWIR 0.39
41 YYRMIIRMR 0.39
42 IHRMVIKMM 0.4
43 IIRMIIRMR 0.4
44 YYRMIIRMM 0.42
45 YIRMVIWMM 0.42
46 YHRMVIKIR 0.42
47 YIRMIIKIM 0.42
48 YHRMIIWIM 0.42
49 KHRMIIKMR 0.43
50 IHRMVIRMR 0.43
51 YYRMIIWMR 0.44
52 IIRMIIRMM 0.44
53 IIRMIIWMR 0.45
54 YHRMVIKIM 0.46
55 YIRMIIRIR 0.46
56 YYRMIIWMM 0.47
57 KHRMIIKMM 0.47
58 YYRMVIKMR 0.47
59 IHRMVIRMM 0.47
60 IIRMVIKMR 0.48
61 IHRMVIWMR 0.48
62 IHRMIIKIR 0.48
63 YHRRIIKMR 0.49
64 IIRMIIWMM 0.49
65 YIRMIIRIM 0.49
66 YHRMVIRIR 0.49
67 YHRMKIKMR 0.5
68 KHRMIIRMR 0.5
69 YYRMVIKMM 0.51
70 YIRMIIWIR 0.51
71 IIRMVIKMM 0.52
72 IHRMVIWMM 0.52
73 IHRMIIKIM 0.52
74 YHRMKIKMM 0.53
75 YHRRIIKMM 0.53
76 IYRMIIKMR 0.53
77 YHRMVIRIM 0.53
78 YHRMVIWIR 0.54
79 YIRMVIKIR 0.54
80 KHRMIIRMM 0.54
81 YYRMVIRMR 0.54
82 YIRMIIWIM 0.54
83 KIRMIIKMR 0.55
84 KHRMIIWMR 0.55
85 IHRMIIRIR 0.55
86 IIRMVIRMR 0.55
87 YHRRIIRMR 0.56
88 YHRMKIRMR 0.56
89 IYRMIIKMM 0.57
90 YHRMVIWIM 0.58
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 YIRMVIKMR

2.41

-9.08

-6.67
2 YIRMIIRMM

2.25

-8.87

-6.62
3 YIRMVIRMR

2.14

-8.61

-6.47
4 YHRMIIWMM

1.95

-7.98

-6.03
5 IIRMIIKMR

2.5

-8.5

-6.0
6 YIRMIIRMR

2.09

-8.01

-5.92
7 YIRMIIKMR

2.47

-7.99

-5.52
8 YIRMIIWMM

2.25

-7.66

-5.41
9 YIRMIIWMR

2.3

-7.63

-5.33
10 YIRMVIKMM

2.36

-7.64

-5.28
11 YHRMVIWMR

2.01

-7.04

-5.03
12 YHRMVIWMM

2.1

-6.99

-4.89
13 YYRMIIKMR

2.61

-7.44

-4.83
14 IHRMIIKMM

2.46

-7.15

-4.69
15 IHRMIIRMR

2.87

-7.45

-4.58
16 YIRMIIKMM

3.05

-7.51

-4.46
17 YHRMIIKMR

2.55

-6.97

-4.42
18 IHRMIIKMR

2.81

-7.14

-4.33
19 IHRMIIRMM

3.3

-7.58

-4.28
20 YHRMVIRMR

2.79

-7.04

-4.25
21 YHRMVIKMM

2.28

-6.47

-4.19
22 YHRMVIRMM

1.95

-6.11

-4.16
23 IHRMIIWMR

3.72

-7.82

-4.1
24 YHRMIIRMR

2.97

-6.86

-3.89
25 YHRMIIKIM

2.63

-6.45

-3.82
26 YHRMVIKMR

2.51

-6.28

-3.77
27 YHRMIIWMR

2.32

-6.06

-3.74
28 YHRMIIKMM

3.04

-6.56

-3.52
29 YHRMIIRMM

3.1

-6.55

-3.45
30 YHRMIIKIR

3.92

-6.25

-2.33

 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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