Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK2-4.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    

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Intraclash 2.082 ΔGbinding -2.985
TOTAL
 -0.903
Backbone Hb -0.825 Cis_bond 0.000
Sidechain Hb -0.825 Torsional clash 0.801
Van der Waals -5.125 Backbone clash 0.009
Electrostatics -1.028 Helix dipole 0.000
Solvation Polar 5.318 Water bridges -0.003
Solvation Hyd -7.860 Disulfide 0.000
VdW clashes 5.278 Electrost. Kon -1.095
Entropy sc 1.015 Part.cov.bonds 0.000
Entropy mc

1.365

 ΔGstability

7.502
       

Predicted ligand sequences for model [BBC1_1ZUK2-4.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_1ZUK2-4.PDB  

(data)
# Predicted Sequences Value Calculate
1 HWRWRHIRRW 0.0
2 HWRWMHIRRW 0.07
3 HWPWRHIRRW 0.1
4 HWRWKHIRRW 0.11
5 HWRWRHIDRW 0.14
6 HWPWMHIRRW 0.17
7 HWRWRHIPRW 0.17
8 HWKWRHIRRW 0.2
9 HWPWKHIRRW 0.21
10 FWRWRHIRRW 0.21
11 HWRWMHIDRW 0.21
12 HWRWMHIPRW 0.24
13 HWPWRHIDRW 0.24
14 HWRWKHIDRW 0.25
15 HWKWMHIRRW 0.27
16 HWPWRHIPRW 0.28
17 HWRWKHIPRW 0.28
18 FWRWMHIRRW 0.28
19 HWRWRHIRKW 0.3
20 HWPWMHIDRW 0.31
21 FWPWRHIRRW 0.31
22 HWKWKHIRRW 0.31
23 FWRWKHIRRW 0.32
24 HWRWRHIRMW 0.33
25 HWPWMHIPRW 0.34
26 HWKWRHIDRW 0.34
27 HWPWKHIDRW 0.35
28 FWRWRHIDRW 0.35
29 RWRWRHIRRW 0.36
30 HWRWMHIRKW 0.37
31 FWPWMHIRRW 0.38
32 HWPWKHIPRW 0.38
33 HWKWRHIPRW 0.38
34 FWRWRHIPRW 0.38
35 HWRWMHIRMW 0.39
36 HWRWRHPRRW 0.39
37 HWPWRHIRKW 0.4
38 FWRWMHIDRW 0.41
39 HWRWKHIRKW 0.41
40 HWKWMHIDRW 0.41
41 FWKWRHIRRW 0.41
42 FWPWKHIRRW 0.42
43 HWPWRHIRMW 0.43
44 HWRWKHIRMW 0.43
45 RWRWMHIRRW 0.43
46 HWRWRHIDKW 0.44
47 FWRWMHIPRW 0.45
48 HWKWMHIPRW 0.45
49 FWPWRHIDRW 0.45
50 HWKWKHIDRW 0.45
51 HWRWMHPRRW 0.45
52 HWRWRHIDMW 0.46
53 RWPWRHIRRW 0.46
54 FWRWKHIDRW 0.46
55 HWRWRHIPKW 0.47
56 RWRWKHIRRW 0.47
57 HWPWMHIRKW 0.47
58 FWPWRHIPRW 0.48
59 FWKWMHIRRW 0.48
60 FWRWKHIPRW 0.49
61 HWPWRHPRRW 0.49
62 HWKWKHIPRW 0.49
63 HWPWMHIRMW 0.49
64 HWRWKHPRRW 0.49
65 HWRWRHIPMW 0.5
66 RWRWRHIDRW 0.5
67 HWKWRHIRKW 0.51
68 HWPWKHIRKW 0.51
69 FWRWRHIRKW 0.51
70 HWRWMHIDKW 0.51
71 FWPWMHIDRW 0.52
72 FWKWKHIRRW 0.52
73 HWRWRHPDRW 0.52
74 RWRWRHIPRW 0.53
75 RWPWMHIRRW 0.53
76 HWRWMHIDMW 0.53
77 HWKWRHIRMW 0.53
78 FWRWRHIRMW 0.54
79 HWRWMHIPKW 0.54
80 HWPWRHIDKW 0.54
81 HWPWKHIRMW 0.54
82 FWPWMHIPRW 0.55
83 HWRWKHIDKW 0.55
84 FWKWRHIDRW 0.55
85 HWPWMHPRRW 0.55
86 HWRWRHPPRW 0.56
87 FWPWKHIDRW 0.56
88 RWKWRHIRRW 0.56
89 RWRWMHIDRW 0.56
90 HWRWKHIDMW 0.57
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 HWRWRHIPRW

2.64

-10.64

-8.0
2 HWRWRHIRMW

2.95

-10.79

-7.84
3 HWRWKHIRRW

2.9

-10.73

-7.83
4 FWRWKHIRRW

2.68

-10.05

-7.37
5 HWRWMHIRKW

3.37

-10.74

-7.37
6 HWPWRHIPRW

3.18

-10.43

-7.25
7 HWRWRHIDRW

2.84

-10.06

-7.22
8 HWKWRHIRRW

2.98

-10.15

-7.17
9 HWRWKHIDRW

3.58

-10.62

-7.04
10 HWRWMHIRRW

2.92

-9.83

-6.91
11 RWRWRHIRRW

3.19

-9.96

-6.77
12 HWKWKHIRRW

2.75

-9.13

-6.38
13 FWRWRHIRRW

3.41

-9.65

-6.24
14 HWRWMHIPRW

3.34

-9.5

-6.16
15 HWRWRHIRKW

3.77

-9.92

-6.15
16 HWPWKHIRRW

3.8

-9.95

-6.15
17 FWRWRHIDRW

3.3

-9.36

-6.06
18 FWRWMHIRRW

3.76

-9.79

-6.03
19 HWKWMHIRRW

2.95

-8.64

-5.69
20 HWPWMHIRRW

3.41

-9.04

-5.63
21 HWRWKHIPRW

2.8

-8.27

-5.47
22 HWKWRHIDRW

4.34

-9.7

-5.36
23 HWPWMHIPRW

3.76

-9.08

-5.32
24 FWPWRHIRRW

3.49

-8.73

-5.24
25 HWRWRHIRRW

2.86

-7.92

-5.06
26 HWPWRHIDRW

5.57

-10.5

-4.93
27 HWRWMHIDRW

3.8

-8.22

-4.42
28 HWPWKHIDRW

4.06

-8.13

-4.07
29 HWPWMHIDRW

4.32

-8.27

-3.95
30 HWPWRHIRRW

5.81

-8.92

-3.11

 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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