Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1GCQ-14.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 3.553 ΔGbinding -4.303
TOTAL
 -0.750
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.128
Van der Waals -4.300 Backbone clash 0.170
Electrostatics 0.144 Helix dipole 0.000
Solvation Polar 4.583 Water bridges -0.047
Solvation Hyd -6.474 Disulfide 0.000
VdW clashes 0.027 Electrost. Kon 0.134
Entropy sc 0.535 Part.cov.bonds 0.000
Entropy mc

3.517

 ΔGstability

55.654
       

Predicted ligand sequences for model [BEM1-D2_1GCQ-14.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-14.PDB  

(data)
# Predicted Sequences Value Calculate
1 IPFMRHRLR 0.0
2 IPPMRHRLR 0.03
3 IPYMRHRLR 0.07
4 IMFMRHRLR 0.24
5 IMPMRHRLR 0.27
6 RPFMRHRLR 0.28
7 KPFMRHRLR 0.29
8 IPFMRHHLR 0.29
9 IPFMRFRLR 0.3
10 IMYMRHRLR 0.31
11 RPPMRHRLR 0.31
12 IPPMRHHLR 0.32
13 KPPMRHRLR 0.32
14 IPPMRFRLR 0.33
15 RPYMRHRLR 0.35
16 IPYMRHHLR 0.36
17 KPYMRHRLR 0.36
18 IPFMRHWLR 0.37
19 IPYMRFRLR 0.37
20 IPFMRHRLM 0.39
21 IPPMRHWLR 0.4
22 IPPMRHRLM 0.42
23 IPYMRHWLR 0.44
24 IPYMRHRLM 0.46
25 IRFMRHRLR 0.48
26 IRPMRHRLR 0.51
27 RMFMRHRLR 0.52
28 KMFMRHRLR 0.53
29 IMFMRHHLR 0.53
30 IMFMRFRLR 0.54
31 RMPMRHRLR 0.55
32 IRYMRHRLR 0.55
33 KMPMRHRLR 0.56
34 IMPMRHHLR 0.56
35 IMPMRFRLR 0.57
36 RPFMRHHLR 0.58
37 RMYMRHRLR 0.59
38 RPFMRFRLR 0.59
39 KPFMRHHLR 0.59
40 IMYMRHHLR 0.6
41 IPFMRFHLR 0.6
42 KPFMRFRLR 0.6
43 KMYMRHRLR 0.6
44 RPPMRHHLR 0.61
45 IMYMRFRLR 0.61
46 IMFMRHWLR 0.61
47 KPPMRHHLR 0.62
48 RPPMRFRLR 0.62
49 KPPMRFRLR 0.63
50 IPPMRFHLR 0.63
51 IMFMRHRLM 0.63
52 IMPMRHWLR 0.64
53 RPYMRHHLR 0.65
54 RPFMRHWLR 0.65
55 RPYMRFRLR 0.66
56 IMPMRHRLM 0.66
57 KPFMRHWLR 0.66
58 KPYMRHHLR 0.66
59 RPFMRHRLM 0.67
60 IPFMRFWLR 0.67
61 IPYMRFHLR 0.67
62 KPYMRFRLR 0.67
63 KPFMRHRLM 0.68
64 IPFMRHHLM 0.68
65 IMYMRHWLR 0.68
66 RPPMRHWLR 0.68
67 IPFMRFRLM 0.69
68 KPPMRHWLR 0.69
69 IPPMRFWLR 0.7
70 RPPMRHRLM 0.7
71 IMYMRHRLM 0.7
72 KPPMRHRLM 0.71
73 IPPMRHHLM 0.71
74 RPYMRHWLR 0.72
75 IPPMRFRLM 0.72
76 KPYMRHWLR 0.73
77 IPYMRFWLR 0.74
78 RPYMRHRLM 0.74
79 IPYMRHHLM 0.75
80 KPYMRHRLM 0.75
81 IPFMRHWLM 0.76
82 IPYMRFRLM 0.76
83 RRFMRHRLR 0.77
84 IRFMRFRLR 0.78
85 KRFMRHRLR 0.78
86 IRFMRHHLR 0.78
87 IPPMRHWLM 0.79
88 RRPMRHRLR 0.8
89 IRPMRHHLR 0.81
90 KRPMRHRLR 0.81
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPYMRHRLR

4.77

-14.21

-9.44
2 IPFMRHRLR

4.78

-13.84

-9.06
3 RPPMRHRLR

4.35

-12.42

-8.07
4 RPFMRHRLR

4.71

-12.31

-7.6
5 IPFMRFRLR

4.77

-12.33

-7.56
6 IPPMRHRLR

4.97

-12.39

-7.42
7 KPFMRHRLR

4.15

-11.48

-7.33
8 IPFMRHHLR

5.08

-12.11

-7.03
9 IPPMRHRLM

4.3

-11.29

-6.99
10 IMYMRHRLR

5.88

-12.78

-6.9
11 IPPMRFRLR

4.77

-11.59

-6.82
12 IMFMRFRLR

5.41

-12.14

-6.73
13 KPPMRHRLR

4.59

-11.28

-6.69
14 KMFMRHRLR

4.31

-10.88

-6.57
15 IPPMRHWLR

5.0

-11.56

-6.56
16 IPFMRHRLM

3.99

-10.54

-6.55
17 IPYMRHHLR

4.98

-11.53

-6.55
18 IPYMRFRLR

4.84

-11.28

-6.44
19 IPYMRHWLR

4.25

-10.59

-6.34
20 IMPMRHRLR

5.54

-11.75

-6.21
21 IRFMRHRLR

5.36

-11.48

-6.12
22 IPYMRHRLM

4.29

-10.09

-5.8
23 KPYMRHRLR

5.5

-11.27

-5.77
24 IPPMRHHLR

5.74

-11.47

-5.73
25 RMFMRHRLR

4.85

-10.53

-5.68
26 IMFMRHRLR

5.8

-11.37

-5.57
27 IPYMRHRLR

4.94

-10.11

-5.17
28 IRPMRHRLR

5.54

-10.62

-5.08
29 IMFMRHHLR

5.69

-10.69

-5.0
30 IPFMRHWLR

6.23

-10.76

-4.53

 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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