Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-LCK-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 10.688 ΔGbinding -3.762
TOTAL
 6.926
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.293
Van der Waals -4.515 Backbone clash 0.209
Electrostatics -0.173 Helix dipole 0.000
Solvation Polar 5.378 Water bridges 0.000
Solvation Hyd -6.261 Disulfide 0.000
VdW clashes 0.196 Electrost. Kon -0.228
Entropy sc 0.898 Part.cov.bonds 0.000
Entropy mc

3.200

 ΔGstability

52.385
       

Predicted ligand sequences for model [BEM1-D1_JO8-LCK-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).
 
  BEM1-D1_JO8-LCK-14.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPFGKFKNL 0.0
2 RPFGKFKKL 0.0
3 RPPGKFKKL 0.01
4 RPPGKFKNL 0.01
5 RPPGRFKNL 0.04
6 RPPGRFKKL 0.04
7 RPFGRFKKL 0.04
8 RPFGRFKNL 0.04
9 RPFGKFWKL 0.06
10 RPPGKFWNL 0.07
11 RPPGKFWKL 0.07
12 RPFGKFWNL 0.07
13 RPPGKFIKL 0.08
14 RPYGKFKNL 0.08
15 RPFGKFINL 0.08
16 RPYGKFKKL 0.08
17 RPFGKFIKL 0.08
18 RPPGKFINL 0.09
19 RPPGRFWKL 0.1
20 RPFGRFWNL 0.1
21 RPFGRFWKL 0.1
22 RPPGRFWNL 0.11
23 RPYGRFKKL 0.11
24 RPFGRFIKL 0.11
25 RPPGRFIKL 0.12
26 RPPGRFINL 0.12
27 RPFGRFINL 0.12
28 RPYGRFKNL 0.12
29 RPYGKFWKL 0.14
30 RPYGKFWNL 0.14
31 RPYGKFIKL 0.15
32 RPYGKFINL 0.16
33 RPYGRFWKL 0.17
34 RPYGRFWNL 0.18
35 RPYGRFINL 0.19
36 RPYGRFIKL 0.19
37 RFFGKFKKL 0.2
38 RFPGKFKKL 0.21
39 RFPGKFKNL 0.21
40 RFFGKFKNL 0.21
41 RPFGKIKNL 0.22
42 RPPGKIKKL 0.22
43 RPFGKIKKL 0.22
44 RPPGKIKNL 0.23
45 RFFGRFKNL 0.24
46 RFFGRFKKL 0.24
47 RFPGRFKKL 0.24
48 RPFGRIKKL 0.25
49 RFPGRFKNL 0.25
50 RFFGKFWKL 0.26
51 RPPGRIKNL 0.26
52 RPFGRIKNL 0.26
53 RPPGRIKKL 0.26
54 RFPGKFWKL 0.27
55 RFFGKFWNL 0.27
56 RFPGKFWNL 0.27
57 RFPGKFIKL 0.28
58 RFFGKFINL 0.28
59 RPFGKIWKL 0.28
60 RPFGKIWNL 0.28
61 RFYGKFKNL 0.28
62 KPFGKFKKL 0.28
63 RPPGKIWKL 0.28
64 RFYGKFKKL 0.28
65 RFFGKFIKL 0.28
66 KPPGKFKKL 0.29
67 RPPGKIWNL 0.29
68 RPFGKIIKL 0.29
69 RPYGKIKKL 0.29
70 KPPGKFKNL 0.29
71 RFPGKFINL 0.29
72 KPFGKFKNL 0.29
73 RFPGRFWKL 0.3
74 RPFGKIINL 0.3
75 RFFGRFWKL 0.3
76 RPPGKIINL 0.3
77 RPYGKIKNL 0.3
78 RPPGKIIKL 0.3
79 RFFGRFWNL 0.3
80 RDPGKFKKL 0.31
81 RFPGRFWNL 0.31
82 RFFGRFIKL 0.31
83 RDFGKFKNL 0.31
84 RPFGRIWKL 0.31
85 RDFGKFKKL 0.31
86 RFYGRFKKL 0.31
87 KPFGRFKNL 0.32
88 RFFGRFINL 0.32
89 KPPGRFKKL 0.32
90 RPFGRIWNL 0.32
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPFGRFKNL

7.41

-8.91

-1.5
2 RPPGKFINL

7.31

-8.79

-1.48
3 RPPGKFIKL

6.76

-8.11

-1.35
4 RPYGRFKNL

7.27

-8.57

-1.3
5 RPPGRFWNL

7.23

-8.49

-1.26
6 RPFGRFINL

7.41

-8.34

-0.93
7 RPFGRFKKL

6.93

-7.78

-0.85
8 RPPGKFKNL

7.24

-8.09

-0.85
9 RPFGKFINL

7.48

-8.33

-0.85
10 RPYGKFKKL

7.2

-8.0

-0.8
11 RPPGRFINL

7.62

-8.41

-0.79
12 RPPGRFKKL

7.53

-8.27

-0.74
13 RPPGRFIKL

7.8

-8.53

-0.73
14 RPYGKFKNL

7.62

-8.22

-0.6
15 RPFGKFKNL

7.76

-8.28

-0.52
16 RPYGRFKKL

7.1

-7.58

-0.48
17 RPFGRFIKL

7.38

-7.79

-0.41
18 RPYGKFWNL

7.68

-8.03

-0.35
19 RPFGRFWKL

7.67

-7.99

-0.32
20 RPFGRFWNL

7.55

-7.61

-0.06
21 RPPGRFWKL

7.5

-7.55

-0.05
22 RPPGKFKKL

8.51

-8.35

0.16
23 RPFGKFIKL

7.7

-7.53

0.17
24 RPYGKFWKL

7.7

-7.26

0.44
25 RPFGKFKKL

7.68

-7.08

0.6
26 RPFGKFWNL

7.71

-7.1

0.61
27 RPPGKFWKL

7.5

-6.87

0.63
28 RPFGKFWKL

8.5

-7.44

1.06
29 RPPGRFKNL

8.39

-7.19

1.2
30 RPPGKFWNL

8.56

-7.15

1.41

 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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