Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-LCK-20.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 9.298 ΔGbinding -3.462
TOTAL
 5.836
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.196
Van der Waals -4.592 Backbone clash 0.135
Electrostatics -0.286 Helix dipole 0.000
Solvation Polar 5.377 Water bridges -0.000
Solvation Hyd -6.426 Disulfide 0.000
VdW clashes 0.823 Electrost. Kon -0.289
Entropy sc 0.951 Part.cov.bonds 0.000
Entropy mc

3.336

 ΔGstability

51.053
       

Predicted ligand sequences for model [BEM1-D1_JO8-LCK-20.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-LCK-20.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRPFRGRSR 0.0
2 RRPFNGRSR 0.03
3 RRPFKGRSR 0.14
4 RRFFRGRSR 0.17
5 RRRFRGRSR 0.18
6 RRFFNGRSR 0.2
7 RRRFNGRSR 0.21
8 RRKFRGRSR 0.24
9 RRKFNGRSR 0.26
10 RRVFRGRSR 0.27
11 RRVFNGRSR 0.29
12 RRFFKGRSR 0.31
13 RRRFKGRSR 0.32
14 RRKFKGRSR 0.38
15 RRVFKGRSR 0.4
16 RRPMRGRSR 0.49
17 RRPFPGRSR 0.5
18 RRPMNGRSR 0.52
19 RRPMKGRSR 0.63
20 RRPKRGRSR 0.65
21 RRFFPGRSR 0.67
22 RRPKNGRSR 0.67
23 RRFMRGRSR 0.67
24 RRRMRGRSR 0.68
25 RRRFPGRSR 0.68
26 RRFMNGRSR 0.69
27 RRRMNGRSR 0.7
28 RRKMRGRSR 0.73
29 RRKFPGRSR 0.74
30 RRVMRGRSR 0.76
31 RRVFPGRSR 0.76
32 RRKMNGRSR 0.76
33 RRVMNGRSR 0.78
34 RRPKKGRSR 0.79
35 RRPTRGRSR 0.79
36 RRFMKGRSR 0.8
37 RRFKRGRSR 0.82
38 RRRMKGRSR 0.82
39 RRPTNGRSR 0.82
40 RRRKRGRSR 0.83
41 RRFKNGRSR 0.85
42 RRRKNGRSR 0.86
43 RRKMKGRSR 0.87
44 RRKKRGRSR 0.89
45 RRVMKGRSR 0.9
46 RRVKRGRSR 0.91
47 RRKKNGRSR 0.91
48 RRPRRGRSR 0.92
49 RRPTKGRSR 0.93
50 RRPFWGRSR 0.93
51 RRVKNGRSR 0.94
52 RRPRNGRSR 0.95
53 RRFKKGRSR 0.96
54 RRFTRGRSR 0.97
55 RRRKKGRSR 0.97
56 RRRTRGRSR 0.98
57 RRPMPGRSR 0.99
58 RRFTNGRSR 0.99
59 RRRTNGRSR 1.0
60 RRKKKGRSR 1.02
61 RRKTRGRSR 1.03
62 RRVKKGRSR 1.05
63 RRVTRGRSR 1.06
64 RRPRKGRSR 1.06
65 RRKTNGRSR 1.06
66 RRVTNGRSR 1.08
67 RRFRRGRSR 1.09
68 RRFTKGRSR 1.1
69 RRRRRGRSR 1.1
70 RRFFWGRSR 1.11
71 RRFRNGRSR 1.12
72 RRRTKGRSR 1.12
73 RRRFWGRSR 1.12
74 RRRRNGRSR 1.13
75 RRPKPGRSR 1.15
76 RRKRRGRSR 1.16
77 RRFMPGRSR 1.17
78 RRKFWGRSR 1.17
79 RRKTKGRSR 1.17
80 RRRMPGRSR 1.18
81 RRKRNGRSR 1.19
82 RRVRRGRSR 1.19
83 RRVTKGRSR 1.2
84 RRVFWGRSR 1.2
85 RRVRNGRSR 1.21
86 RRFRKGRSR 1.23
87 RRKMPGRSR 1.23
88 RRRRKGRSR 1.24
89 RRVMPGRSR 1.26
90 RRPTPGRSR 1.29
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRPFKGRSR

7.27

-10.69

-3.42
2 RRPMRGRSR

6.49

-9.78

-3.29
3 RRRFKGRSR

6.3

-9.4

-3.1
4 RRPMNGRSR

6.33

-9.31

-2.98
5 RRPKNGRSR

6.6

-9.57

-2.97
6 RRPMKGRSR

6.88

-9.65

-2.77
7 RRFFRGRSR

6.1

-8.6

-2.5
8 RRKFRGRSR

7.12

-9.61

-2.49
9 RRRMNGRSR

6.98

-9.46

-2.48
10 RRPFNGRSR

6.4

-8.75

-2.35
11 RRFMNGRSR

6.82

-8.82

-2.0
12 RRKFPGRSR

6.4

-8.34

-1.94
13 RRRMRGRSR

7.19

-9.08

-1.89
14 RRRFRGRSR

7.28

-9.16

-1.88
15 RRKMRGRSR

6.33

-8.16

-1.83
16 RRVFNGRSR

6.61

-8.42

-1.81
17 RRRFPGRSR

6.17

-7.97

-1.8
18 RRVMRGRSR

7.66

-9.38

-1.72
19 RRVFKGRSR

6.19

-7.82

-1.63
20 RRFFPGRSR

7.96

-9.33

-1.37
21 RRFFKGRSR

7.36

-8.68

-1.32
22 RRPKRGRSR

7.1

-8.27

-1.17
23 RRFMRGRSR

6.95

-8.04

-1.09
24 RRPFRGRSR

7.94

-8.63

-0.69
25 RRPFPGRSR

6.39

-7.02

-0.63
26 RRFFNGRSR

7.55

-8.13

-0.58
27 RRKFKGRSR

7.02

-7.37

-0.35
28 RRKFNGRSR

5.86

-6.03

-0.17
29 RRRFNGRSR

7.59

-7.14

0.45
30 RRVFRGRSR

7.8

-6.98

0.82

 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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