Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1GCQ-29.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 7.053 ΔGbinding -1.474
TOTAL
 5.579
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.381
Van der Waals -3.773 Backbone clash -0.000
Electrostatics 0.010 Helix dipole 0.000
Solvation Polar 3.520 Water bridges -0.002
Solvation Hyd -5.752 Disulfide 0.000
VdW clashes 2.494 Electrost. Kon -0.037
Entropy sc 0.473 Part.cov.bonds 0.000
Entropy mc

2.487

 ΔGstability

60.990
       

Predicted ligand sequences for model [BEM1-D2_1GCQ-29.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-D2_1GCQ-29.PDB  

(data)
# Predicted Sequences Value Calculate
1 RYPPRMPFRH 0.0
2 RYPPRMPFRR 0.01
3 HYPPRMPFRH 0.04
4 RYPPRMRFRH 0.04
5 HYPPRMPFRR 0.05
6 RYPPRMRFRR 0.05
7 KYPPRMPFRH 0.05
8 KYPPRMPFRR 0.06
9 HYPPRMRFRH 0.09
10 HYPPRMRFRR 0.1
11 KYPPRMRFRH 0.1
12 KYPPRMRFRR 0.11
13 RYPPRFPFRH 0.17
14 RYPPRMFFRH 0.17
15 RYPFRMPFRH 0.17
16 RYPPRFPFRR 0.18
17 RYPFRMPFRR 0.18
18 RYPPRMFFRR 0.19
19 RYPMRMPFRH 0.2
20 RYPPRFRFRH 0.21
21 HYPPRFPFRH 0.21
22 RYPMRMPFRR 0.21
23 KYPFRMPFRH 0.22
24 RYPFRMRFRH 0.22
25 RYPPRFRFRR 0.22
26 HYPFRMPFRH 0.22
27 HYPPRFPFRR 0.22
28 HYPPRMFFRH 0.22
29 KYPPRFPFRH 0.22
30 KYPFRMPFRR 0.23
31 RYPFRMRFRR 0.23
32 HYPFRMPFRR 0.23
33 HYPPRMFFRR 0.23
34 KYPPRFPFRR 0.23
35 KYPPRMFFRH 0.23
36 RMPPRMPFRH 0.24
37 HYPMRMPFRH 0.24
38 RYPMRMRFRH 0.24
39 KYPPRMFFRR 0.24
40 RMPPRMPFRR 0.25
41 KYPMRMPFRH 0.25
42 HYPPRFRFRH 0.25
43 KYPPRFRFRH 0.26
44 HYPFRMRFRH 0.26
45 RYPPRMPFRK 0.26
46 KYPMRMPFRR 0.26
47 HYPMRMPFRR 0.26
48 RYPMRMRFRR 0.26
49 HYPPRFRFRR 0.26
50 KYPFRMRFRH 0.27
51 HYPFRMRFRR 0.27
52 RYPPRMPFPH 0.27
53 KYPPRFRFRR 0.27
54 KYPFRMRFRR 0.28
55 RMPPRMRFRH 0.28
56 HMPPRMPFRH 0.28
57 RYPPRMPFPR 0.28
58 HMPPRMPFRR 0.29
59 RMPPRMRFRR 0.29
60 HYPMRMRFRH 0.29
61 KMPPRMPFRH 0.29
62 KYPMRMRFRH 0.3
63 HYPMRMRFRR 0.3
64 KMPPRMPFRR 0.3
65 HYPPRMPFPH 0.31
66 HYPPRMPFRK 0.31
67 KYPMRMRFRR 0.31
68 RYPPRMRFRK 0.31
69 KYPPRMPFRK 0.31
70 RYPPRMRFPH 0.31
71 HYPPRMPFPR 0.32
72 HMPPRMRFRH 0.32
73 KYPPRMPFPH 0.32
74 RYPPRMRFPR 0.32
75 KMPPRMRFRH 0.33
76 KYPPRMPFPR 0.33
77 KMPPRMRFRR 0.34
78 RYPPRFFFRH 0.34
79 RYPFRFPFRH 0.34
80 HMPPRMRFRR 0.34
81 HYPPRMRFRK 0.35
82 HYPPRMRFPH 0.35
83 RYPPRFFFRR 0.35
84 RYPFRFPFRR 0.35
85 RYPFRMFFRH 0.35
86 RYPPRMPFMH 0.35
87 HYPPRMRFPR 0.36
88 RYPFRMFFRR 0.36
89 KYPPRMRFPH 0.36
90 KYPPRMRFRK 0.36
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 KYPPRMRFRH

3.48

-19.73

-16.25
2 HYPPRMRFRH

3.34

-19.16

-15.82
3 HYPPRMPFRH

3.53

-19.24

-15.71
4 KYPPRMPFRH

3.07

-18.77

-15.7
5 RYPFRMPFRH

3.47

-18.5

-15.03
6 RYPFRMPFRR

3.34

-18.27

-14.93
7 RYPPRMRFRH

3.7

-18.32

-14.62
8 HYPPRFPFRR

3.16

-17.64

-14.48
9 RYPPRMPFRH

4.23

-18.26

-14.03
10 RYPFRMRFRH

4.13

-18.06

-13.93
11 KYPFRMPFRH

3.66

-17.11

-13.45
12 RYPPRMPFRR

3.93

-17.16

-13.23
13 RYPPRFPFRR

3.5

-16.63

-13.13
14 HYPFRMPFRH

3.99

-16.98

-12.99
15 RYPPRFRFRR

4.92

-17.61

-12.69
16 KYPPRFPFRH

3.06

-15.55

-12.49
17 RYPPRMFFRR

3.84

-16.21

-12.37
18 HYPPRFPFRH

4.28

-16.57

-12.29
19 RYPPRFRFRH

3.58

-15.86

-12.28
20 RYPPRFPFRH

4.15

-16.4

-12.25
21 RYPMRMPFRH

4.32

-16.55

-12.23
22 RYPPRMRFRR

3.63

-15.67

-12.04
23 KYPPRMRFRR

5.59

-17.61

-12.02
24 RYPMRMPFRR

4.16

-15.66

-11.5
25 RYPPRMFFRH

3.39

-14.82

-11.43
26 KYPPRMPFRR

4.89

-16.17

-11.28
27 HYPPRMPFRR

4.71

-15.8

-11.09
28 HYPPRMRFRR

6.27

-17.15

-10.88
29 HYPPRMFFRH

4.5

-15.35

-10.85
30 KYPFRMPFRR

5.99

-16.76

-10.77

 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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