Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1GCQ-26.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 3.737 ΔGbinding -2.058
TOTAL
 1.679
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.358
Van der Waals -3.405 Backbone clash -0.000
Electrostatics 0.311 Helix dipole 0.000
Solvation Polar 3.142 Water bridges -0.030
Solvation Hyd -5.082 Disulfide 0.000
VdW clashes 0.025 Electrost. Kon 0.356
Entropy sc 0.251 Part.cov.bonds 0.000
Entropy mc

2.016

 ΔGstability

54.655
       

Predicted ligand sequences for model [BEM1-D2_1GCQ-26.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-26.PDB  

(data)
# Predicted Sequences Value Calculate
1 DERPRRFRR 0.0
2 DDRPRRFRR 0.0
3 DRRPRRFRR 0.01
4 DDRPRRFPR 0.01
5 DERPRRFPR 0.02
6 DRRPRRFPR 0.03
7 DDRPKRFRR 0.06
8 DERPKRFRR 0.07
9 DRRPKRFRR 0.07
10 DERPKRFPR 0.08
11 DDRPKRFPR 0.08
12 DRRPKRFPR 0.09
13 DDRPHRFRR 0.14
14 DERPHRFRR 0.15
15 DERPHRFPR 0.16
16 DDRPHRFPR 0.16
17 DRRPHRFRR 0.16
18 DRRPHRFPR 0.17
19 DDRPRRFSR 0.31
20 DERPRRFSR 0.31
21 DRRPRRFSR 0.32
22 DERPKRFSR 0.37
23 DDRPKRFSR 0.37
24 DRRPKRFSR 0.38
25 DDRPRRFRW 0.4
26 SDRPRRFRR 0.41
27 DRRPRRFRW 0.41
28 DERPRRFRW 0.41
29 DDIPRRFRR 0.42
30 DERPRRFPW 0.42
31 SERPRRFRR 0.42
32 DDRPRRFPW 0.42
33 SRRPRRFRR 0.42
34 SDRPRRFPR 0.43
35 SERPRRFPR 0.43
36 DEIPRRFRR 0.43
37 DRIPRRFRR 0.43
38 DRRPRRFPW 0.43
39 DDIPRRFPR 0.44
40 DEIPRRFPR 0.44
41 SRRPRRFPR 0.44
42 DDMPRRFRR 0.45
43 DEMPRRFRR 0.45
44 DDRPHRFSR 0.45
45 DERPHRFSR 0.45
46 DRIPRRFPR 0.45
47 DDRPKRFRW 0.46
48 DRRPHRFSR 0.46
49 DDMPRRFPR 0.46
50 DRMPRRFRR 0.46
51 DERPKRFRW 0.47
52 DRMPRRFPR 0.47
53 SDRPKRFRR 0.47
54 DEMPRRFPR 0.47
55 DERPKRFPW 0.48
56 DDIPKRFRR 0.48
57 DRRPKRFRW 0.48
58 DDRPKRFPW 0.48
59 SERPKRFRR 0.48
60 SERPKRFPR 0.49
61 DEIPKRFRR 0.49
62 SRRPKRFRR 0.49
63 DRRPKRFPW 0.49
64 SDRPKRFPR 0.49
65 DEIPKRFPR 0.5
66 SRRPKRFPR 0.5
67 DDIPKRFPR 0.5
68 DRIPKRFRR 0.5
69 DRIPKRFPR 0.51
70 DEMPKRFRR 0.51
71 DDMPKRFRR 0.51
72 DDMPKRFPR 0.52
73 DRMPKRFRR 0.52
74 DEMPKRFPR 0.53
75 DRMPKRFPR 0.54
76 DDRPHRFRW 0.55
77 DERPHRFRW 0.55
78 SDRPHRFRR 0.56
79 DDRPHRFPW 0.56
80 DRRPHRFRW 0.56
81 SERPHRFRR 0.56
82 DRRPHRFPW 0.57
83 SDRPHRFPR 0.57
84 DEIPHRFRR 0.57
85 DERPHRFPW 0.57
86 SRRPHRFRR 0.57
87 DDIPHRFRR 0.57
88 SRRPHRFPR 0.58
89 SERPHRFPR 0.58
90 DRIPHRFRR 0.58
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 DRRPRRFPR

3.44

-15.71

-12.27
2 DERPKRFPR

2.56

-14.32

-11.76
3 DERPKRFRR

5.33

-16.38

-11.05
4 DRRPRRFRW

2.74

-13.25

-10.51
5 DDRPRRFPR

3.55

-13.75

-10.2
6 DRRPKRFPR

2.68

-12.66

-9.98
7 DDRPRRFSR

3.55

-13.46

-9.91
8 SDRPRRFRR

3.79

-13.49

-9.7
9 DERPRRFRW

2.8

-12.21

-9.41
10 DDRPHRFRR

4.3

-13.4

-9.1
11 DERPHRFPR

4.84

-13.63

-8.79
12 DDRPRRFRW

2.83

-11.62

-8.79
13 DDRPHRFPR

4.36

-13.05

-8.69
14 DDRPKRFPR

4.85

-13.34

-8.49
15 DERPRRFPR

3.96

-11.95

-7.99
16 DERPRRFPW

4.3

-12.13

-7.83
17 DERPHRFRR

6.35

-14.07

-7.72
18 DRRPHRFRR

4.51

-11.98

-7.47
19 DDRPKRFRR

3.87

-10.38

-6.51
20 DERPRRFSR

6.66

-12.97

-6.31
21 DERPKRFSR

4.83

-10.97

-6.14
22 DRRPRRFSR

6.69

-12.62

-5.93
23 DERPRRFRR

7.23

-13.06

-5.83
24 DRRPRRFRR

7.35

-12.98

-5.63
25 DRRPKRFSR

6.52

-12.13

-5.61
26 DRRPHRFPR

6.55

-12.11

-5.56
27 DDIPRRFRR

7.38

-12.58

-5.2
28 DDRPRRFRR

6.84

-11.88

-5.04
29 DDRPKRFSR

6.29

-10.43

-4.14
30 DRRPKRFRR

7.16

-10.16

-3.0

 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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