Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_2SRC-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    

(Help)

Intraclash 2.852 ΔGbinding -3.721
TOTAL
 -0.869
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 0.410
Van der Waals -3.865 Backbone clash 0.000
Electrostatics 0.137 Helix dipole 0.000
Solvation Polar 3.091 Water bridges 0.000
Solvation Hyd -6.106 Disulfide 0.000
VdW clashes 0.223 Electrost. Kon 0.182
Entropy sc 0.296 Part.cov.bonds 0.000
Entropy mc

1.911

 ΔGstability

86.992
       

Predicted ligand sequences for model [BBC1_2SRC-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).
 
  BBC1_2SRC-29.PDB  

(data)
# Predicted Sequences Value Calculate
1 DMPPRIRWQY 0.0
2 DMPPRIKWQY 0.01
3 DMPPRIPWQY 0.05
4 DMPPRYRWQY 0.09
5 DMPPRYKWQY 0.09
6 EMPPRIRWQY 0.1
7 EMPPRIKWQY 0.11
8 KMPPRIRWQY 0.13
9 DMPPRYPWQY 0.14
10 KMPPRIKWQY 0.14
11 EMPPRIPWQY 0.15
12 DMPWRIRWQY 0.17
13 DMPFRIRWQY 0.17
14 DMPWRIKWQY 0.18
15 DMPPRIRWPY 0.18
16 DMPPRIRWRY 0.18
17 KMPPRIPWQY 0.18
18 DMPFRIKWQY 0.18
19 EMPPRYRWQY 0.19
20 DMPPRFRWQY 0.19
21 DMPPRIKWPY 0.19
22 DMPPRIKWRY 0.19
23 EMPPRYKWQY 0.2
24 DMPPRIRWQR 0.2
25 DMPPRFKWQY 0.2
26 DMPPRIKWQR 0.21
27 KMPPRYRWQY 0.21
28 KMPPRYKWQY 0.22
29 DMPWRIPWQY 0.22
30 DMPFRIPWQY 0.22
31 DMLPRIRWQY 0.23
32 DMPPRIPWRY 0.23
33 DMPPRIPWPY 0.23
34 EMPPRYPWQY 0.24
35 DMLPRIKWQY 0.24
36 DMPPRFPWQY 0.24
37 DMPFRYRWQY 0.25
38 DMPPRIPWQR 0.25
39 DMPWRYRWQY 0.25
40 DMPFRYKWQY 0.26
41 KMPPRYPWQY 0.26
42 DMPWRYKWQY 0.26
43 DMPPRYRWPY 0.26
44 EMPWRIRWQY 0.27
45 DMPPRYKWPY 0.27
46 DMPPRYKWRY 0.27
47 EMPFRIRWQY 0.27
48 DMPPRYRWRY 0.27
49 EMPFRIKWQY 0.28
50 EMPPRIRWPY 0.28
51 EMPPRIRWRY 0.28
52 EMPWRIKWQY 0.28
53 DMLPRIPWQY 0.28
54 EMPPRFRWQY 0.29
55 EMPPRIKWPY 0.29
56 EMPPRIKWRY 0.29
57 DMPPRYRWQR 0.29
58 KMPFRIRWQY 0.29
59 DMPWRYPWQY 0.3
60 DMPPRYKWQR 0.3
61 EMPPRFKWQY 0.3
62 KMPWRIRWQY 0.3
63 DMPFRYPWQY 0.3
64 KMPPRIRWPY 0.3
65 KMPWRIKWQY 0.3
66 KMPFRIKWQY 0.3
67 KMPPRIRWRY 0.31
68 KMPPRIKWPY 0.31
69 DMPPRYPWPY 0.31
70 EMPPRIRWQR 0.31
71 EMPWRIPWQY 0.32
72 KMPPRFRWQY 0.32
73 KMPPRFKWQY 0.32
74 EMPFRIPWQY 0.32
75 DMLPRYRWQY 0.32
76 KMPPRIKWRY 0.32
77 EMPPRIKWQR 0.32
78 DMPPRYPWRY 0.32
79 EMPPRIPWPY 0.33
80 DMLPRYKWQY 0.33
81 EMLPRIRWQY 0.33
82 KMPPRIRWQR 0.33
83 EMPPRIPWRY 0.33
84 KMPFRIPWQY 0.34
85 DMPPRYPWQR 0.34
86 DMPFRIRWPY 0.34
87 EMPPRFPWQY 0.34
88 KMPPRIKWQR 0.34
89 EMLPRIKWQY 0.34
90 DMPWRIRWPY 0.34
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 DMPFRIKWQY

5.28

-14.71

-9.43
2 DMPFRIRWQY

5.04

-14.28

-9.24
3 DMPPRIRWQR

4.97

-14.14

-9.17
4 KMPPRIRWQY

5.64

-14.64

-9.0
5 DMPPRYRWQY

4.34

-13.33

-8.99
6 EMPPRIRWQY

5.56

-14.53

-8.97
7 DMPPRIKWRY

4.41

-13.02

-8.61
8 DMPPRIKWPY

5.96

-14.38

-8.42
9 DMPPRFRWQY

5.83

-14.23

-8.4
10 DMPPRIPWQY

4.96

-13.36

-8.4
11 DMPPRIKWQR

5.92

-14.31

-8.39
12 DMPWRIRWQY

5.58

-13.94

-8.36
13 DMPWRIKWQY

5.45

-13.78

-8.33
14 DMPPRIRWQY

5.55

-13.87

-8.32
15 DMPPRIRWRY

5.18

-13.44

-8.26
16 EMPPRIKWQY

5.51

-13.68

-8.17
17 DMPPRYPWQY

5.45

-13.51

-8.06
18 KMPPRIKWQY

5.51

-13.5

-7.99
19 EMPPRYRWQY

5.75

-13.67

-7.92
20 EMPPRYKWQY

3.86

-11.62

-7.76
21 DMPFRIPWQY

4.95

-12.59

-7.64
22 KMPPRYKWQY

4.14

-11.7

-7.56
23 KMPPRIPWQY

5.51

-12.98

-7.47
24 DMPPRIRWPY

5.53

-12.97

-7.44
25 DMPPRYKWQY

4.3

-11.66

-7.36
26 DMPPRFKWQY

4.4

-11.68

-7.28
27 KMPPRYRWQY

4.11

-11.34

-7.23
28 EMPPRIPWQY

4.97

-11.91

-6.94
29 DMPPRIKWQY

4.89

-11.67

-6.78
30 DMPWRIPWQY

6.19

-12.65

-6.46

 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.

  Comments or questions on the site? Send a mail to adandatabase@umh.es                                                             DISCLAIMER