Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK3-19.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 1.015 ΔGbinding 3.273
TOTAL
 4.288
Backbone Hb -0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 0.178
Van der Waals -5.107 Backbone clash 0.002
Electrostatics 0.678 Helix dipole 0.000
Solvation Polar 4.594 Water bridges -0.091
Solvation Hyd -8.077 Disulfide 0.000
VdW clashes 4.455 Electrost. Kon 0.834
Entropy sc 0.759 Part.cov.bonds 0.000
Entropy mc

5.050

 ΔGstability

15.833
       

Predicted ligand sequences for model [BBC1_1ZUK3-19.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_1ZUK3-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 IPKRRGRYG 0.0
2 IPIRRGRYG 0.07
3 IPHRRGRYG 0.08
4 IPVRRGRYG 0.14
5 IPKRRGRYY 0.17
6 IPIRRGRYY 0.23
7 IPKRRGRKG 0.24
8 IPHRRGRYY 0.25
9 IPKRRGRHG 0.28
10 IPVRRGRYY 0.3
11 IPIRRGRKG 0.31
12 IPHRRGRKG 0.32
13 IPIRRGRHG 0.35
14 IPHRRGRHG 0.36
15 IPKRRGRYR 0.37
16 IPVRRGRKG 0.38
17 IRKRRGRYG 0.39
18 IPKRRGRKY 0.41
19 IPVRRGRHG 0.42
20 IPIRRGRYR 0.43
21 IPKRRGRYK 0.43
22 IPKRRGRHY 0.45
23 IPHRRGRYR 0.45
24 IRIRRGRYG 0.46
25 IPKRRGRIG 0.46
26 IRHRRGRYG 0.47
27 IPIRRGRKY 0.48
28 IPHRRGRKY 0.49
29 IPIRRGRYK 0.5
30 IPVRRGRYR 0.5
31 IPHRRGRYK 0.51
32 IPIRRGRHY 0.52
33 IRVRRGRYG 0.53
34 IPHRRGRHY 0.53
35 IPIRRGRIG 0.53
36 IPHRRGRIG 0.54
37 IPVRRGRKY 0.55
38 IRKRRGRYY 0.56
39 IPVRRGRYK 0.57
40 IPVRRGRHY 0.59
41 IPVRRGRIG 0.6
42 IPKRRGRKR 0.61
43 IRIRRGRYY 0.63
44 IPKRRGRIY 0.63
45 IRHRRGRYY 0.64
46 IRKRRGRKG 0.64
47 IPKRRGRHR 0.65
48 IRKRRGRHG 0.67
49 IPKRRGRKK 0.68
50 IPIRRGRKR 0.68
51 IPHRRGRKR 0.69
52 IRIRRGRKG 0.7
53 IRVRRGRYY 0.7
54 IPIRRGRIY 0.7
55 IRHRRGRKG 0.71
56 IPIRRGRHR 0.71
57 IPHRRGRIY 0.71
58 IPKRRGRHK 0.72
59 IPHRRGRHR 0.73
60 IRIRRGRHG 0.74
61 IPIRRGRKK 0.74
62 IRHRRGRHG 0.75
63 IPVRRGRKR 0.75
64 IPHRRGRKK 0.76
65 IRKRRGRYR 0.76
66 IRVRRGRKG 0.77
67 IPVRRGRIY 0.77
68 IPIRRGRHK 0.78
69 IPVRRGRHR 0.78
70 IPHRRGRHK 0.79
71 IRKRRGRKY 0.8
72 IPVRRGRKK 0.81
73 IRVRRGRHG 0.81
74 IRIRRGRYR 0.82
75 IPKRRGRIR 0.83
76 IRKRRGRYK 0.83
77 IRKRRGRHY 0.84
78 IRHRRGRYR 0.84
79 IPVRRGRHK 0.85
80 IRKRRGRIG 0.86
81 IRIRRGRKY 0.87
82 IRHRRGRKY 0.88
83 IRIRRGRYK 0.89
84 IPKRRGRIK 0.9
85 IRVRRGRYR 0.9
86 IPIRRGRIR 0.9
87 IRIRRGRHY 0.91
88 IRHRRGRYK 0.91
89 IPHRRGRIR 0.91
90 IRHRRGRHY 0.92
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 IPHRRGRKY

2.86

-6.0

-3.14
2 IPIRRGRHG

2.87

-4.82

-1.95
3 IPHRRGRHG

2.37

-4.16

-1.79
4 IPHRRGRKG

2.61

-4.37

-1.76
5 IPKRRGRYY

3.69

-5.35

-1.66
6 IPKRRGRHG

3.21

-4.61

-1.4
7 IPVRRGRKG

2.93

-4.24

-1.31
8 IPIRRGRYY

3.28

-4.58

-1.3
9 IPIRRGRKG

3.12

-4.39

-1.27
10 IRKRRGRYG

3.01

-4.24

-1.23
11 IPKRRGRYG

2.58

-3.7

-1.12
12 IPVRRGRYY

3.9

-4.97

-1.07
13 IPHRRGRYG

2.75

-3.79

-1.04
14 IPIRRGRYG

3.09

-4.07

-0.98
15 IPKRRGRKY

3.54

-4.45

-0.91
16 IPIRRGRKY

3.4

-4.21

-0.81
17 IPKRRGRHY

3.99

-4.75

-0.76
18 IPHRRGRYY

3.64

-4.39

-0.75
19 IPVRRGRHG

3.29

-4.02

-0.73
20 IPKRRGRKG

2.73

-3.4

-0.67
21 IPKRRGRYK

3.69

-4.2

-0.51
22 IPIRRGRYK

3.71

-4.15

-0.44
23 IPKRRGRIG

2.98

-3.42

-0.44
24 IPIRRGRYR

4.15

-4.56

-0.41
25 IRHRRGRYG

3.18

-3.55

-0.37
26 IRIRRGRYG

3.47

-3.79

-0.32
27 IPVRRGRYG

2.87

-3.15

-0.28
28 IPKRRGRYR

4.06

-4.18

-0.12
29 IPVRRGRYR

4.19

-4.15

0.04
30 IPHRRGRYR

4.09

-3.61

0.48

 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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