Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK2-11.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7
poly-Ala 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 1.150 ΔGbinding 0.585
TOTAL
 1.735
Backbone Hb -0.888 Cis_bond 0.000
Sidechain Hb -0.888 Torsional clash 0.849
Van der Waals -3.264 Backbone clash 0.006
Electrostatics 0.556 Helix dipole 0.000
Solvation Polar 3.919 Water bridges -0.065
Solvation Hyd -4.958 Disulfide 0.000
VdW clashes 0.181 Electrost. Kon 0.685
Entropy sc 1.158 Part.cov.bonds 0.000
Entropy mc

3.299

 ΔGstability

12.895
       

Predicted ligand sequences for model [BBC1_1ZUK2-11.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_1ZUK2-11.PDB  

(data)
# Predicted Sequences Value Calculate
1 WPWIFRR 0.0
2 WPWIHRR 0.05
3 WPPIFRR 0.16
4 WPWIFRF 0.2
5 WPPIHRR 0.22
6 WPRIFRR 0.25
7 MPWIFRR 0.26
8 WPWIHRF 0.26
9 WPRIHRR 0.3
10 MPWIHRR 0.31
11 WPPIFRF 0.37
12 WPWIRRR 0.39
13 WPKIFRR 0.4
14 WPPIHRF 0.42
15 MPPIFRR 0.43
16 WPRIFRF 0.45
17 WPKIHRR 0.45
18 MPWIFRF 0.46
19 WPIIFRR 0.46
20 MPPIHRR 0.48
21 WPRIHRF 0.5
22 YPWIFRR 0.51
23 MPRIFRR 0.51
24 WPIIHRR 0.51
25 MPWIHRF 0.52
26 WPPIRRR 0.56
27 YPWIHRR 0.56
28 MPRIHRR 0.56
29 WPWIRRF 0.59
30 WPKIFRF 0.6
31 MPPIFRF 0.63
32 WPRIRRR 0.64
33 MPWIRRR 0.65
34 MPKIFRR 0.66
35 WPKIHRF 0.66
36 YPPIFRR 0.67
37 WPIIFRF 0.67
38 MPPIHRF 0.68
39 YPWIFRF 0.71
40 MPKIHRR 0.71
41 MPRIFRF 0.71
42 YPPIHRR 0.72
43 MPIIFRR 0.72
44 WPIIHRF 0.72
45 WPPIRRF 0.76
46 YPWIHRF 0.76
47 YPRIFRR 0.76
48 MPRIHRF 0.77
49 MPIIHRR 0.77
50 WPKIRRR 0.79
51 YPRIHRR 0.81
52 MPPIRRR 0.82
53 WPRIRRF 0.84
54 WPIIRRR 0.85
55 MPKIFRF 0.86
56 MPWIRRF 0.86
57 YPPIFRF 0.88
58 MPRIRRR 0.9
59 YPWIRRR 0.9
60 YPKIFRR 0.91
61 MPKIHRF 0.92
62 YPPIHRF 0.93
63 MPIIFRF 0.93
64 YPRIFRF 0.96
65 YPKIHRR 0.96
66 YPIIFRR 0.97
67 MPIIHRF 0.98
68 WPKIRRF 0.99
69 YPRIHRF 1.01
70 YPIIHRR 1.02
71 MPPIRRF 1.02
72 MPKIRRR 1.05
73 YPPIRRR 1.06
74 WPIIRRF 1.06
75 YPWIRRF 1.1
76 MPRIRRF 1.1
77 YPKIFRF 1.11
78 MPIIRRR 1.11
79 YPRIRRR 1.15
80 YPKIHRF 1.16
81 YPIIFRF 1.17
82 YPIIHRF 1.23
83 MPKIRRF 1.26
84 YPPIRRF 1.27
85 YPKIRRR 1.3
86 MPIIRRF 1.32
87 YPRIRRF 1.35
88 YPIIRRR 1.36
89 YPKIRRF 1.5
90 YPIIRRF 1.56
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MPRIHRR

3.53

-11.83

-8.3
2 WPPIHRR

2.78

-10.53

-7.75
3 WPKIHRR

3.07

-10.27

-7.2
4 WPRIHRR

3.35

-10.54

-7.19
5 MPPIFRR

2.53

-9.38

-6.85
6 MPWIHRR

2.73

-9.57

-6.84
7 MPPIHRR

3.03

-9.82

-6.79
8 WPWIRRR

3.27

-10.01

-6.74
9 WPKIFRR

2.94

-9.56

-6.62
10 WPIIHRR

3.11

-9.13

-6.02
11 WPPIHRF

2.94

-8.77

-5.83
12 WPRIHRF

3.0

-8.56

-5.56
13 WPRIFRR

2.99

-8.52

-5.53
14 WPWIHRR

2.38

-7.81

-5.43
15 MPWIFRF

2.53

-7.44

-4.91
16 YPWIFRR

4.49

-9.37

-4.88
17 WPRIFRF

2.61

-7.35

-4.74
18 WPPIRRR

3.17

-7.86

-4.69
19 WPIIFRR

2.67

-7.31

-4.64
20 YPWIHRR

3.86

-8.49

-4.63
21 MPWIFRR

2.43

-7.03

-4.6
22 MPWIHRF

2.57

-7.07

-4.5
23 WPKIFRF

2.81

-7.29

-4.48
24 WPPIFRR

2.39

-6.81

-4.42
25 WPWIRRF

3.14

-7.48

-4.34
26 WPWIFRF

2.74

-6.97

-4.23
27 WPWIFRR

2.44

-6.66

-4.22
28 WPWIHRF

3.15

-7.1

-3.95
29 MPRIFRR

3.15

-6.92

-3.77
30 WPPIFRF

3.38

-7.11

-3.73

 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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