Predicted ligand sequences (modelled structure)


ADAN-name: LSB3_CKB-OOT-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 1.779 ΔGbinding -1.141
TOTAL
 0.638
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.206
Van der Waals -1.868 Backbone clash 0.015
Electrostatics 0.179 Helix dipole 0.000
Solvation Polar 1.842 Water bridges -0.076
Solvation Hyd -2.857 Disulfide 0.000
VdW clashes 0.389 Electrost. Kon 0.219
Entropy sc 0.303 Part.cov.bonds 0.000
Entropy mc

1.797

 ΔGstability

20.336
       

Predicted ligand sequences for model [LSB3_CKB-OOT-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_CKB-OOT-21.PDB  

(data)
# Predicted Sequences Value Calculate
1 EMQLGRPHFK 0.0
2 EMQRGRPHFK 0.02
3 EMILGRPHFK 0.02
4 EMIRGRPHFK 0.03
5 EMFLGRPHFK 0.05
6 EMFRGRPHFK 0.07
7 EMQLGRPHFR 0.09
8 EMQRGRPHFR 0.1
9 EMILGRPHFR 0.1
10 EMIRGRPHFR 0.12
11 EMFLGRPHFR 0.14
12 EMFRGRPHFR 0.15
13 EMQLGRPHRK 0.23
14 EMQLRRPHFK 0.24
15 EMILGRPHRK 0.25
16 EMQRGRPHRK 0.25
17 EMILRRPHFK 0.26
18 EMQRRRPHFK 0.26
19 EMIRGRPHRK 0.27
20 EMQIGRPHFK 0.27
21 EMIRRRPHFK 0.28
22 EMIIGRPHFK 0.28
23 EMFLGRPHRK 0.29
24 EMFLRRPHFK 0.29
25 EMQLHRPHFK 0.3
26 EMQLGRPHKK 0.3
27 EMFRGRPHRK 0.3
28 EMFRRRPHFK 0.31
29 EMILGRPHKK 0.32
30 EMQRGRPHKK 0.32
31 EMQRHRPHFK 0.32
32 EMQLGRPHRR 0.32
33 EMILHRPHFK 0.32
34 EMFIGRPHFK 0.32
35 EMIRGRPHKK 0.33
36 EMQLRRPHFR 0.33
37 EMQLGRTHFK 0.34
38 EMIRHRPHFK 0.34
39 EMILGRPHRR 0.34
40 EMQRGRPHRR 0.34
41 EMIRGRPHRR 0.35
42 EMFLGRPHKK 0.35
43 EMQIGRPHFR 0.35
44 EMFLHRPHFK 0.35
45 EMILRRPHFR 0.35
46 EMQRRRPHFR 0.35
47 EMILGRTHFK 0.36
48 EMQRGRTHFK 0.36
49 EMIRRRPHFR 0.36
50 EMFLGRPHRR 0.37
51 EMIRGRTHFK 0.37
52 EMIIGRPHFR 0.37
53 EMFRHRPHFK 0.37
54 EMFRGRPHKK 0.37
55 EMFLRRPHFR 0.38
56 EMQLGRPHKR 0.38
57 EMQLHRPHFR 0.39
58 EMFLGRTHFK 0.39
59 EMFRGRPHRR 0.39
60 EMILGRPHKR 0.4
61 EMQRGRPHKR 0.4
62 EMFRRRPHFR 0.4
63 EMFIGRPHFR 0.4
64 EMFRGRTHFK 0.41
65 EMQRHRPHFR 0.41
66 EMILHRPHFR 0.41
67 EMQLGRTHFR 0.42
68 EMIRGRPHKR 0.42
69 EMIRHRPHFR 0.42
70 EMFLGRPHKR 0.43
71 EKQLGRPHFK 0.43
72 EMILGRTHFR 0.44
73 EMQRGRTHFR 0.44
74 EMQLGRQHFK 0.44
75 EMFLHRPHFR 0.44
76 EKILGRPHFK 0.45
77 EKQRGRPHFK 0.45
78 EMFRGRPHKR 0.45
79 EMQRGRQHFK 0.46
80 EMILGRQHFK 0.46
81 EMIRGRTHFR 0.46
82 EMFRHRPHFR 0.46
83 EWQLGRPHFK 0.47
84 EKIRGRPHFK 0.47
85 EMIRGRQHFK 0.48
86 EMQLRRPHRK 0.48
87 RMQLGRPHFK 0.48
88 EKFLGRPHFK 0.48
89 EMFLGRTHFR 0.48
90 EMFRGRTHFR 0.49
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 EMQLGRPHRK

4.73

-6.51

-1.78
2 EMIIGRPHFK

4.32

-5.98

-1.66
3 EMQIGRPHFK

4.47

-5.89

-1.42
4 EMILGRPHFR

5.04

-6.27

-1.23
5 EMQRGRPHFR

4.72

-5.94

-1.22
6 EMQLGRPHFR

5.07

-6.28

-1.21
7 EMFLGRPHFR

5.17

-6.28

-1.11
8 EMQLGRPHFK

5.01

-6.12

-1.11
9 EMQLGRPHKK

4.87

-5.84

-0.97
10 EMFLGRPHRK

5.58

-6.48

-0.9
11 EMILGRPHRK

4.99

-5.74

-0.75
12 EMILGRPHKK

5.44

-6.15

-0.71
13 EMIRGRPHFK

4.52

-5.14

-0.62
14 EMQRGRPHFK

4.74

-5.36

-0.62
15 EMQRGRPHRK

4.92

-5.47

-0.55
16 EMFRGRPHRK

5.19

-5.57

-0.38
17 EMILGRPHFK

5.82

-6.14

-0.32
18 EMFLGRPHFK

5.71

-6.02

-0.31
19 EMIRGRPHFR

5.53

-5.71

-0.18
20 EMFRGRPHFK

4.55

-4.61

-0.06
21 EMFRRRPHFK

5.48

-5.5

-0.02
22 EMIRGRPHRK

5.37

-5.34

0.03
23 EMQLRRPHFK

6.44

-6.27

0.17
24 EMILRRPHFK

6.38

-6.13

0.25
25 EMFRGRPHFR

5.87

-5.5

0.37
26 EMQRGRPHKK

5.72

-5.33

0.39
27 EMFLRRPHFK

6.59

-6.03

0.56
28 EMIRRRPHFK

6.17

-5.32

0.85
29 EMQRRRPHFK

6.41

-5.37

1.04
30 EMQLHRPHFK

7.1

-5.99

1.11

 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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