Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-QCF-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 8.187 ΔGbinding -1.061
TOTAL
 7.126
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.436
Van der Waals -2.159 Backbone clash -0.000
Electrostatics -0.170 Helix dipole 0.000
Solvation Polar 2.625 Water bridges 0.000
Solvation Hyd -2.982 Disulfide 0.000
VdW clashes 0.335 Electrost. Kon -0.173
Entropy sc 0.630 Part.cov.bonds 0.000
Entropy mc

1.671

 ΔGstability

60.137
       

Predicted ligand sequences for model [BEM1-D1_JO8-QCF-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).
 
  BEM1-D1_JO8-QCF-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPRMPRP 0.0
2 RPRMPRF 0.13
3 RPFMPRP 0.17
4 RPRMERP 0.19
5 RPRMPRK 0.21
6 MPRMPRP 0.22
7 RRRMPRP 0.26
8 RPFMPRF 0.3
9 RPRMERF 0.31
10 RPPMPRP 0.32
11 RERMPRP 0.32
12 RPRMRRP 0.32
13 MPRMPRF 0.35
14 RPFMERP 0.36
15 RPFMPRK 0.38
16 MPFMPRP 0.39
17 RRRMPRF 0.39
18 RPRMERK 0.4
19 MPRMERP 0.41
20 MPRMPRK 0.43
21 RRFMPRP 0.43
22 RERMPRF 0.44
23 RPPMPRF 0.44
24 RPRMRRF 0.44
25 RRRMERP 0.45
26 RRRMPRK 0.47
27 MRRMPRP 0.48
28 RPFMERF 0.48
29 RPFMRRP 0.49
30 REFMPRP 0.49
31 RPPMERP 0.5
32 RERMERP 0.51
33 MPFMPRF 0.52
34 MPRMERF 0.53
35 RERMPRK 0.53
36 RPPMPRK 0.53
37 RPRMRRK 0.53
38 MERMPRP 0.54
39 MPRMRRP 0.54
40 MPPMPRP 0.54
41 RRFMPRF 0.56
42 RRRMERF 0.57
43 RPFMERK 0.57
44 MPFMERP 0.58
45 RRRMRRP 0.58
46 RRPMPRP 0.58
47 MPFMPRK 0.6
48 RPFMRRF 0.61
49 REFMPRF 0.61
50 MRRMPRF 0.61
51 MPRMERK 0.62
52 RRFMERP 0.62
53 RERMERF 0.63
54 RPPMERF 0.63
55 RERMRRP 0.64
56 REPMPRP 0.64
57 RPPMRRP 0.64
58 RRFMPRK 0.64
59 MRFMPRP 0.65
60 MERMPRF 0.66
61 RRRMERK 0.66
62 MPRMRRF 0.66
63 MPPMPRF 0.66
64 REFMERP 0.67
65 MRRMERP 0.67
66 MRRMPRK 0.69
67 RPFMRRK 0.7
68 RRPMPRF 0.7
69 MPFMERF 0.7
70 REFMPRK 0.7
71 RRRMRRF 0.71
72 MEFMPRP 0.71
73 MPFMRRP 0.71
74 RERMERK 0.72
75 MPPMERP 0.72
76 RPPMERK 0.72
77 MERMERP 0.73
78 RRFMERF 0.74
79 RRFMRRP 0.75
80 MERMPRK 0.75
81 MPRMRRK 0.75
82 MPPMPRK 0.75
83 RERMRRF 0.76
84 REPMPRF 0.76
85 RPPMRRF 0.76
86 RRPMERP 0.77
87 MRFMPRF 0.78
88 RRRMRRK 0.79
89 RRPMPRK 0.79
90 MPFMERK 0.79
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPFMPRK

2.7

-5.39

-2.69
2 RERMPRF

3.13

-5.63

-2.5
3 RPFMERF

3.05

-4.91

-1.86
4 RPFMRRP

3.61

-5.4

-1.79
5 RRRMERP

4.42

-5.92

-1.5
6 RPPMPRP

3.73

-5.22

-1.49
7 RPFMPRP

3.82

-5.14

-1.32
8 RPRMPRP

5.13

-6.33

-1.2
9 RPRMRRF

4.86

-6.04

-1.18
10 RPPMPRF

4.31

-5.48

-1.17
11 RRRMPRK

4.85

-5.82

-0.97
12 RRRMPRF

4.67

-5.64

-0.97
13 RPRMPRK

5.52

-6.34

-0.82
14 RRRMPRP

6.21

-6.84

-0.63
15 RPFMPRF

4.09

-4.71

-0.62
16 RRFMPRP

4.67

-5.2

-0.53
17 MPRMPRP

5.69

-6.13

-0.44
18 MPRMPRF

4.99

-5.29

-0.3
19 RPRMERF

5.39

-5.62

-0.23
20 MRRMPRP

6.23

-6.45

-0.22
21 RPFMERP

4.88

-4.97

-0.09
22 MPRMPRK

5.89

-5.84

0.05
23 MPRMERP

5.33

-5.19

0.14
24 RPRMRRP

5.38

-5.05

0.33
25 RPRMERK

5.39

-5.04

0.35
26 REFMPRP

4.01

-3.52

0.49
27 MPFMPRP

5.31

-4.79

0.52
28 RERMPRP

5.93

-5.38

0.55
29 RPRMPRF

5.64

-5.04

0.6
30 RPRMERP

6.06

-5.43

0.63

 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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