Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1GCQ-19.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
G
 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 3.841 ΔGbinding -1.762
TOTAL
 2.079
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.321
Van der Waals -4.999 Backbone clash 0.020
Electrostatics 0.281 Helix dipole 0.000
Solvation Polar 4.735 Water bridges -0.004
Solvation Hyd -7.656 Disulfide 0.000
VdW clashes 1.381 Electrost. Kon 0.289
Entropy sc 0.514 Part.cov.bonds 0.000
Entropy mc

4.650

 ΔGstability

60.184
       

Predicted ligand sequences for model [BEM1-D2_1GCQ-19.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-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 RKRRMGRCF 0.0
2 RKRRMGRRF 0.01
3 RKRRMGRNF 0.05
4 RKRRMGRCY 0.05
5 RKRRMGRRY 0.06
6 RKRRMGRNY 0.09
7 RKFRMGRCF 0.11
8 RKFRMGRRF 0.12
9 RKFRMGRCY 0.15
10 RKFRMGRNF 0.15
11 RKFRMGRRY 0.16
12 RKFRMGRNY 0.2
13 RKRIMGRCF 0.22
14 RKIRMGRCF 0.22
15 RKRIMGRRF 0.23
16 RKIRMGRRF 0.23
17 RKRRMGKCF 0.25
18 RKRKMGRCF 0.25
19 RKRIMGRCY 0.26
20 RKRIMGRNF 0.26
21 RKRRMGKRF 0.26
22 RKIRMGRNF 0.27
23 RKRKMGRRF 0.27
24 RKRRMGMCF 0.27
25 RKIRMGRCY 0.27
26 RKRIMGRRY 0.28
27 RKRRMGMRF 0.28
28 RKIRMGRRY 0.28
29 RKRRMGKNF 0.29
30 RKRRMGKCY 0.29
31 RKRKMGRNF 0.3
32 RKRRMGKRY 0.3
33 RKRKMGRCY 0.3
34 RKRRMGMNF 0.31
35 RKRIMGRNY 0.31
36 RKRKMGRRY 0.31
37 RKIRMGRNY 0.31
38 RKRRMGMCY 0.31
39 RKFIMGRCF 0.32
40 RKRRMGMRY 0.32
41 RIRRMGRCF 0.33
42 RKRRMGKNY 0.34
43 RKFIMGRRF 0.34
44 RIRRMGRRF 0.34
45 RKRKMGRNY 0.35
46 RKFRMGKCF 0.35
47 RKRRMGMNY 0.36
48 RKFRMGKRF 0.36
49 RKFKMGRCF 0.36
50 RKFKMGRRF 0.37
51 RKFIMGRCY 0.37
52 RKFRMGMCF 0.37
53 RKFIMGRNF 0.37
54 RKFRMGMRF 0.38
55 RIRRMGRCY 0.38
56 RKFIMGRRY 0.38
57 RIRRMGRNF 0.38
58 RIRRMGRRY 0.39
59 RKFRMGKCY 0.4
60 RKFRMGKNF 0.4
61 RKFKMGRCY 0.41
62 RKFRMGKRY 0.41
63 RKFKMGRNF 0.41
64 RIRRMGRNY 0.42
65 RKFKMGRRY 0.42
66 RKFRMGMCY 0.42
67 RKFIMGRNY 0.42
68 RKFRMGMNF 0.42
69 RKFRMGMRY 0.43
70 RKFRMGKNY 0.44
71 RIFRMGRCF 0.44
72 RKIIMGRCF 0.44
73 RKFKMGRNY 0.45
74 RIFRMGRRF 0.45
75 RKIIMGRRF 0.45
76 RKFRMGMNY 0.46
77 RKRIMGKCF 0.46
78 RKIRMGKCF 0.47
79 RKIKMGRCF 0.47
80 RKRIMGKRF 0.48
81 RIFRMGRNF 0.48
82 RIFRMGRCY 0.48
83 RKIIMGRNF 0.48
84 RKIRMGKRF 0.48
85 RKIKMGRRF 0.48
86 RKIIMGRCY 0.48
87 RKRIMGMCF 0.48
88 RIFRMGRRY 0.49
89 RKIRMGMCF 0.49
90 RKIIMGRRY 0.49
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RKRRMGKNF

4.67

-11.27

-6.6
2 RKRRMGRRY

5.95

-12.3

-6.35
3 RKIRMGRNF

4.67

-10.89

-6.22
4 RKFRMGRCY

5.2

-11.23

-6.03
5 RKIRMGRCY

5.11

-10.9

-5.79
6 RKRRMGMRF

5.06

-10.77

-5.71
7 RKRRMGKCF

4.56

-10.18

-5.62
8 RKFRMGRNY

5.13

-10.61

-5.48
9 RKRRMGKRF

4.56

-9.91

-5.35
10 RKRRMGRCY

5.63

-10.95

-5.32
11 RKFRMGRCF

4.96

-10.03

-5.07
12 RKFRMGRNF

4.57

-9.59

-5.02
13 RKIRMGRRF

4.88

-9.86

-4.98
14 RKIRMGRCF

4.61

-9.51

-4.9
15 RKRRMGRRF

4.53

-9.35

-4.82
16 RKRRMGRNF

4.45

-9.25

-4.8
17 RKRIMGRRF

5.23

-9.85

-4.62
18 RKRIMGRNF

5.01

-9.6

-4.59
19 RKRRMGMCF

4.56

-9.11

-4.55
20 RKRKMGRRF

4.66

-9.17

-4.51
21 RKRKMGRCF

4.38

-8.75

-4.37
22 RKRIMGRCF

4.87

-8.98

-4.11
23 RKFRMGRRY

5.19

-9.22

-4.03
24 RKFRMGRRF

4.4

-8.4

-4.0
25 RKRRMGRNY

5.28

-9.28

-4.0
26 RKRRMGRCF

4.76

-8.49

-3.73
27 RKIRMGRRY

5.39

-8.82

-3.43
28 RKRRMGKCY

5.05

-8.42

-3.37
29 RKRIMGRCY

5.88

-9.24

-3.36
30 RKRIMGRRY

6.92

-9.95

-3.03

 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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