Predicted ligand sequences (modelled structure)


ADAN-name: YSC84_2A08-23.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 1.592 ΔGbinding -0.473
TOTAL
 1.119
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.213
Van der Waals -1.922 Backbone clash -0.000
Electrostatics -0.129 Helix dipole 0.000
Solvation Polar 1.892 Water bridges -0.000
Solvation Hyd -2.688 Disulfide 0.000
VdW clashes 0.614 Electrost. Kon -0.150
Entropy sc 0.247 Part.cov.bonds 0.000
Entropy mc

1.449

 ΔGstability

12.959
       

Predicted ligand sequences for model [YSC84_2A08-23.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).
 
  YSC84_2A08-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 MRLLPWI 0.0
2 MRLLRWI 0.01
3 MPLLPWI 0.07
4 MPLLRWI 0.09
5 MRLLPWL 0.14
6 MRLLRWL 0.15
7 MPLLPWL 0.21
8 MRLLEWI 0.21
9 MKLLPWI 0.21
10 MKLLRWI 0.22
11 MPLLRWL 0.23
12 HRLLPWI 0.25
13 HRLLRWI 0.27
14 MPLLEWI 0.28
15 RRLLPWI 0.29
16 MRLLPWP 0.31
17 RRLLRWI 0.31
18 MRLLRWP 0.32
19 HPLLPWI 0.33
20 MRLLEWL 0.34
21 MKLLPWL 0.34
22 HPLLRWI 0.34
23 MKLLRWL 0.36
24 RPLLPWI 0.37
25 MPLLPWP 0.38
26 RPLLRWI 0.38
27 MRLLPYI 0.38
28 HRLLPWL 0.39
29 MPLLRWP 0.4
30 HRLLRWL 0.4
31 MRLLRYI 0.4
32 MKLLEWI 0.41
33 MPLLEWL 0.42
34 RRLLPWL 0.43
35 RRLLRWL 0.44
36 HPLLPWL 0.46
37 HKLLPWI 0.46
38 HRLLEWI 0.46
39 MPLLPYI 0.46
40 MPLLRYI 0.47
41 HKLLRWI 0.48
42 HPLLRWL 0.48
43 RPLLPWL 0.5
44 RRLLEWI 0.5
45 RKLLPWI 0.5
46 MRLLEWP 0.51
47 RPLLRWL 0.52
48 MRLLPYL 0.52
49 MKLLPWP 0.52
50 RKLLRWI 0.52
51 MKLLRWP 0.53
52 MRLLRYL 0.53
53 HPLLEWI 0.54
54 MKLLEWL 0.55
55 HRLLPWP 0.56
56 RPLLEWI 0.57
57 HRLLRWP 0.58
58 MRLLEYI 0.59
59 MKLLPYI 0.59
60 MPLLEWP 0.59
61 MPLLPYL 0.59
62 RRLLPWP 0.6
63 HKLLPWL 0.6
64 HRLLEWL 0.6
65 RRLLRWP 0.61
66 MKLLRYI 0.61
67 HKLLRWL 0.61
68 MPLLRYL 0.61
69 RRLLEWL 0.63
70 HPLLPWP 0.64
71 HRLLPYI 0.64
72 RKLLPWL 0.64
73 HRLLRYI 0.65
74 RKLLRWL 0.65
75 HPLLRWP 0.65
76 RPLLPWP 0.67
77 MPLLEYI 0.67
78 HKLLEWI 0.67
79 HPLLEWL 0.67
80 RRLLPYI 0.68
81 RPLLRWP 0.69
82 MRLLPYP 0.69
83 RRLLRYI 0.69
84 HPLLPYI 0.71
85 MRLLRYP 0.71
86 RKLLEWI 0.71
87 RPLLEWL 0.71
88 MRLLEYL 0.72
89 MKLLEWP 0.72
90 MKLLPYL 0.73
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MPLLPWP

1.53

-8.59

-7.06
2 MPLLRWP

1.97

-8.91

-6.94
3 MRLLPWP

2.02

-8.46

-6.44
4 MRLLRWP

1.72

-7.88

-6.16
5 MRLLRWI

2.26

-8.36

-6.1
6 MPLLRWL

2.28

-8.36

-6.08
7 MPLLPWL

1.88

-7.84

-5.96
8 MKLLRWL

2.13

-8.08

-5.95
9 MRLLRWL

2.3

-8.18

-5.88
10 RRLLPWI

2.11

-7.83

-5.72
11 RPLLRWI

2.38

-8.06

-5.68
12 MKLLRWI

2.53

-8.2

-5.67
13 MPLLPWI

2.13

-7.76

-5.63
14 RPLLPWI

2.17

-7.79

-5.62
15 RRLLRWI

2.39

-7.92

-5.53
16 MKLLPWI

2.09

-7.36

-5.27
17 MRLLEWL

2.41

-7.68

-5.27
18 MPLLEWI

2.24

-7.5

-5.26
19 MPLLRWI

2.3

-7.54

-5.24
20 MRLLPWI

2.2

-7.41

-5.21
21 MRLLPYI

2.38

-7.52

-5.14
22 MRLLEWI

2.31

-7.43

-5.12
23 MKLLPWL

1.97

-7.08

-5.11
24 MRLLPWL

2.21

-7.25

-5.04
25 HRLLPWL

2.33

-7.13

-4.8
26 HRLLRWL

2.21

-6.6

-4.39
27 HPLLPWI

2.12

-6.34

-4.22
28 HRLLRWI

2.37

-6.2

-3.83
29 HRLLPWI

2.39

-6.19

-3.8
30 HPLLRWI

2.46

-6.08

-3.62

 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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