Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK3-26.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 1.089 ΔGbinding -2.626
TOTAL
 -1.537
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.398
Van der Waals -3.543 Backbone clash 0.000
Electrostatics 0.477 Helix dipole 0.000
Solvation Polar 3.455 Water bridges 0.000
Solvation Hyd -5.592 Disulfide 0.000
VdW clashes 0.025 Electrost. Kon 0.623
Entropy sc 0.491 Part.cov.bonds 0.000
Entropy mc

2.315

 ΔGstability

6.457
       

Predicted ligand sequences for model [BBC1_1ZUK3-26.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_1ZUK3-26.PDB  

(data)
# Predicted Sequences Value Calculate
1 KEPPRMHRR 0.0
2 KDPPRMHRR 0.0
3 KEPPRMHPR 0.02
4 KDPPRMHPR 0.02
5 KDPPKMHRR 0.03
6 KEPPKMHRR 0.03
7 KDPPKMHPR 0.04
8 KEPPKMHPR 0.05
9 KRPPRMHRR 0.1
10 KRPPRMHPR 0.12
11 KRPPKMHRR 0.12
12 KDPPHMHRR 0.13
13 KRPPKMHPR 0.14
14 KEPPHMHRR 0.14
15 KDPPHMHPR 0.15
16 KEPPHMHPR 0.15
17 KDPKRMHRR 0.16
18 EEPPRMHRR 0.17
19 KEPKRMHRR 0.17
20 EDPPRMHRR 0.17
21 KDPKRMHPR 0.18
22 KEPKRMHPR 0.18
23 EDPPRMHPR 0.18
24 KEPKKMHRR 0.19
25 EEPPRMHPR 0.19
26 KDPKKMHRR 0.19
27 EDPPKMHRR 0.19
28 LDPPRMHRR 0.2
29 EEPPKMHRR 0.2
30 LEPPRMHRR 0.2
31 KDPKKMHPR 0.21
32 LDPPRMHPR 0.21
33 EEPPKMHPR 0.21
34 LEPPRMHPR 0.21
35 KEPKKMHPR 0.21
36 EDPPKMHPR 0.21
37 LEPPKMHRR 0.22
38 LDPPKMHRR 0.22
39 KEPPRMRRR 0.23
40 KDPPRMRRR 0.23
41 KRPPHMHRR 0.23
42 KDMPRMHRR 0.24
43 LEPPKMHPR 0.24
44 KEMPRMHRR 0.24
45 LDPPKMHPR 0.24
46 KEPPRMRPR 0.25
47 KDPPRMRPR 0.25
48 KRPPHMHPR 0.25
49 KDMPRMHPR 0.26
50 KDPPKMRRR 0.26
51 ERPPRMHRR 0.26
52 KEMPRMHPR 0.26
53 KDMPKMHRR 0.26
54 KRPKRMHRR 0.26
55 KEPPKMRRR 0.26
56 KDPPKMRPR 0.27
57 KEPPRIHRR 0.27
58 KDPPRRHRR 0.27
59 KEMPKMHRR 0.27
60 KDPPRIHRR 0.27
61 KEPPRRHRR 0.28
62 ERPPRMHPR 0.28
63 KDMPKMHPR 0.28
64 KEMPKMHPR 0.28
65 KRPKRMHPR 0.28
66 KEPPKMRPR 0.28
67 KEPPRRHPR 0.29
68 KDPPRRHPR 0.29
69 KRPKKMHRR 0.29
70 KEPPRIHPR 0.29
71 LRPPRMHRR 0.29
72 KDPPRIHPR 0.29
73 ERPPKMHRR 0.29
74 KEPPKIHRR 0.3
75 KEPPKRHRR 0.3
76 KDPPKRHRR 0.3
77 KEPKHMHRR 0.3
78 KDPPKIHRR 0.3
79 EEPPHMHRR 0.3
80 KDPKHMHRR 0.3
81 EDPPHMHRR 0.3
82 KDPPKIHPR 0.31
83 KRPKKMHPR 0.31
84 LRPPRMHPR 0.31
85 ERPPKMHPR 0.31
86 LRPPKMHRR 0.32
87 KEPKHMHPR 0.32
88 KEPPKRHPR 0.32
89 KDPPKRHPR 0.32
90 EEPPHMHPR 0.32
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 KRPPKMHRR

4.05

-15.29

-11.24
2 EDPPKMHRR

4.2

-15.32

-11.12
3 KRPPRMHRR

3.64

-14.21

-10.57
4 EEPPRMHRR

3.8

-14.29

-10.49
5 KEPPHMHPR

2.5

-12.8

-10.3
6 KEPPRMHRR

3.56

-13.83

-10.27
7 KEPPKMHPR

3.23

-13.33

-10.1
8 KDPPKMHPR

2.28

-12.34

-10.06
9 KDPPKMHRR

3.34

-13.38

-10.04
10 LEPPRMHRR

3.79

-13.59

-9.8
11 LDPPRMHRR

3.18

-12.89

-9.71
12 KEPPRMHPR

2.75

-12.28

-9.53
13 EDPPRMHRR

3.57

-13.02

-9.45
14 KDPKRMHRR

3.84

-13.09

-9.25
15 EDPPRMHPR

2.56

-11.52

-8.96
16 KDPPRMHRR

3.94

-12.8

-8.86
17 KRPPRMHPR

2.77

-11.57

-8.8
18 KDPPRMHPR

2.95

-11.72

-8.77
19 KEPPKMHRR

3.23

-11.95

-8.72
20 KDPPHMHRR

2.87

-11.54

-8.67
21 KDPPHMHPR

2.42

-10.99

-8.57
22 EEPPKMHRR

3.26

-11.71

-8.45
23 KRPPKMHPR

2.63

-11.07

-8.44
24 KEPKRMHRR

3.88

-12.27

-8.39
25 KEPPHMHRR

4.07

-12.29

-8.22
26 EEPPRMHPR

3.23

-11.41

-8.18
27 KEPKRMHPR

3.36

-11.16

-7.8
28 KDPKKMHRR

3.67

-11.24

-7.57
29 KEPKKMHRR

2.95

-10.29

-7.34
30 KDPKRMHPR

2.57

-9.77

-7.2

 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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