Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-QCF-5.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
 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 12.472 ΔGbinding 3.217
TOTAL
 15.689
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 1.648
Van der Waals -5.394 Backbone clash 0.101
Electrostatics -0.716 Helix dipole 0.000
Solvation Polar 5.947 Water bridges -0.186
Solvation Hyd -7.572 Disulfide 0.000
VdW clashes 6.379 Electrost. Kon -0.722
Entropy sc 0.989 Part.cov.bonds 0.000
Entropy mc

2.844

 ΔGstability

67.883
       

Predicted ligand sequences for model [BEM1-D1_JO8-QCF-5.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-5.PDB  

(data)
# Predicted Sequences Value Calculate
1 GKNRPRREPP 0.0
2 GKNRPRRDPP 0.04
3 GKFRPRREPP 0.07
4 GKYRPRREPP 0.1
5 GKFRPRRDPP 0.11
6 GKYRPRRDPP 0.14
7 GKNRPRRPPP 0.15
8 GKNRPRRESP 0.2
9 GKNRPRREHP 0.21
10 GKFRPRRPPP 0.21
11 GKNRPRRDSP 0.24
12 GKYRPRRPPP 0.25
13 GKNRPRRDHP 0.25
14 GKFRPRRESP 0.27
15 GKNRPRREPF 0.27
16 GKFRPRREHP 0.28
17 GKYRPRRESP 0.3
18 GKFRPRRDSP 0.31
19 GKYRPRREHP 0.31
20 GKNRPRRDPF 0.31
21 GKFRPRRDHP 0.32
22 GKFRPRREPF 0.34
23 GKYRPRRDSP 0.34
24 GKNRRRREPP 0.34
25 GKNRPRRPSP 0.35
26 GKYRPRRDHP 0.35
27 GKNRPRRPHP 0.36
28 GKYRPRREPF 0.37
29 GKNRPMREPP 0.37
30 GKFRPRRDPF 0.38
31 GKNRRRRDPP 0.39
32 GKNRGRREPP 0.39
33 GKYRPRRDPF 0.41
34 GKFRPRRPSP 0.41
35 GKFRRRREPP 0.41
36 GKNRPMRDPP 0.41
37 GKNRPRRPPF 0.42
38 GKFRPRRPHP 0.42
39 GKFRPMREPP 0.43
40 GKNRGRRDPP 0.43
41 GKYRRRREPP 0.44
42 GKYRPRRPSP 0.45
43 GKYRPRRPHP 0.45
44 GKFRGRREPP 0.45
45 GKFRRRRDPP 0.45
46 GKFRPMRDPP 0.47
47 GKNRPRRESF 0.47
48 GKYRPMREPP 0.47
49 GKNRPRREHF 0.48
50 GKFRPRRPPF 0.48
51 GKNRRRRPPP 0.49
52 GKFRGRRDPP 0.49
53 GKYRGRREPP 0.49
54 GKYRRRRDPP 0.49
55 GKNRPMRPPP 0.51
56 GKYRPMRDPP 0.51
57 GKNRPRRDSF 0.52
58 GKYRPRRPPF 0.52
59 GKNRPRRDHF 0.52
60 GKNRGRRPPP 0.53
61 GKYRGRRDPP 0.53
62 GKFRPRRESF 0.54
63 GKFRPRREHF 0.55
64 GKNRRRRESP 0.55
65 GKNRRRREHP 0.55
66 GKFRRRRPPP 0.56
67 GKYRPRRESF 0.57
68 GKNRPMRESP 0.57
69 GKYRPRREHF 0.58
70 GKFRPRRDSF 0.58
71 GKFRPMRPPP 0.58
72 GKNRPMREHP 0.58
73 GKYRRRRPPP 0.59
74 GKFRPRRDHF 0.59
75 GKNRRRRDSP 0.59
76 GKNRGRRESP 0.59
77 GKNRRRRDHP 0.6
78 GKNRGRREHP 0.6
79 GKFRGRRPPP 0.6
80 GKFRRRRESP 0.61
81 GKYRPRRDSF 0.61
82 GKNRPMRDSP 0.61
83 GKYRPMRPPP 0.61
84 GKYRPRRDHF 0.62
85 GKNRPRRPSF 0.62
86 GKNRRRREPF 0.62
87 GKFRRRREHP 0.62
88 GKNRPMRDHP 0.62
89 GKNRPRRPHF 0.63
90 GKNRGRRDSP 0.63
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 GKFRPRRDSP

5.38

-8.72

-3.34
2 GKFRPRRESP

5.53

-7.56

-2.03
3 GKYRPRRESP

5.84

-7.34

-1.5
4 GKFRPRRDPP

5.8

-7.11

-1.31
5 GKYRPRRDHP

8.81

-9.44

-0.63
6 GKYRPRRPPP

5.88

-5.41

0.47
7 GKNRPRREPP

8.15

-7.2

0.95
8 GKFRPRRPPP

7.29

-6.3

0.99
9 GKNRRRREPP

9.04

-7.96

1.08
10 GKNRPRRDSP

8.21

-6.69

1.52
11 GKNRPRREPF

6.37

-4.81

1.56
12 GKNRPRRDHP

8.41

-6.75

1.66
13 GKYRPRREPP

6.31

-4.5

1.81
14 GKFRPRRDHP

8.9

-6.95

1.95
15 GKFRPRREHP

7.99

-5.96

2.03
16 GKNRPRRPPP

7.84

-5.78

2.06
17 GKNRPMREPP

8.0

-5.92

2.08
18 GKYRPRREHP

8.29

-6.03

2.26
19 GKYRPRRDSP

7.72

-5.45

2.27
20 GKYRPRRDPP

7.83

-5.35

2.48
21 GKNRPRREHP

8.37

-5.74

2.63
22 GKNRPRRPHP

8.95

-6.29

2.66
23 GKNRPRRESP

6.27

-3.52

2.75
24 GKFRPRREPP

9.02

-6.21

2.81
25 GKNRPRRDPP

8.32

-4.79

3.53
26 GKYRPRREPF

8.54

-4.82

3.72
27 GKNRPRRPSP

6.68

-2.77

3.91
28 GKFRPRREPF

8.3

-3.51

4.79
29 GKNRPRRDPF

8.94

-2.37

6.57
30 GKFRPRRDPF

6.43

12.22

18.65

 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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