Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK3-11.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 1.104 ΔGbinding -0.806
TOTAL
 0.298
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.876
Van der Waals -3.434 Backbone clash 0.007
Electrostatics 0.466 Helix dipole 0.000
Solvation Polar 3.313 Water bridges -0.041
Solvation Hyd -5.395 Disulfide 0.000
VdW clashes 0.375 Electrost. Kon 0.568
Entropy sc 0.604 Part.cov.bonds 0.000
Entropy mc

3.135

 ΔGstability

7.726
       

Predicted ligand sequences for model [BBC1_1ZUK3-11.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_1ZUK3-11.PDB  

(data)
# Predicted Sequences Value Calculate
1 WRWRPRR 0.0
2 MRWRPRR 0.01
3 WRWRVRR 0.04
4 MRWRVRR 0.05
5 WRWRPKR 0.11
6 MRWRPKR 0.12
7 MRWRVKR 0.16
8 WRWRVKR 0.16
9 WRPRPRR 0.18
10 MRPRPRR 0.19
11 WRWRPGR 0.2
12 MRWRPGR 0.21
13 WRPRVRR 0.23
14 MRPRVRR 0.24
15 WRWRVGR 0.25
16 MRWRVGR 0.26
17 WRPRPKR 0.29
18 MRPRPKR 0.3
19 WPWRPRR 0.31
20 MPWRPRR 0.32
21 WKWRPRR 0.32
22 MKWRPRR 0.33
23 WRRRPRR 0.34
24 WRPRVKR 0.34
25 WPWRVRR 0.35
26 MRRRPRR 0.35
27 MRPRVKR 0.35
28 MPWRVRR 0.36
29 MKWRVRR 0.37
30 WKWRVRR 0.37
31 WRRRVRR 0.39
32 WRPRPGR 0.39
33 MRPRPGR 0.4
34 MRRRVRR 0.4
35 WPWRPKR 0.42
36 MPWRPKR 0.43
37 WKWRPKR 0.43
38 WRPRVGR 0.43
39 MRPRVGR 0.44
40 MKWRPKR 0.44
41 WRRRPKR 0.45
42 WPWRVKR 0.46
43 MRRRPKR 0.46
44 MPWRVKR 0.47
45 MKWRVKR 0.48
46 WKWRVKR 0.48
47 WPPRPRR 0.49
48 MPPRPRR 0.5
49 WRRRVKR 0.5
50 MRRRVKR 0.51
51 WKPRPRR 0.51
52 MKPRPRR 0.51
53 WPWRPGR 0.51
54 MPWRPGR 0.52
55 WKWRPGR 0.53
56 MKWRPGR 0.53
57 WPPRVRR 0.54
58 WKPRVRR 0.55
59 WRRRPGR 0.55
60 MPPRVRR 0.55
61 WPWRVGR 0.56
62 MKPRVRR 0.56
63 MRRRPGR 0.56
64 WKWRVGR 0.57
65 MPWRVGR 0.57
66 MKWRVGR 0.58
67 WRRRVGR 0.59
68 WPPRPKR 0.6
69 MRRRVGR 0.6
70 MPPRPKR 0.61
71 WKPRPKR 0.62
72 MKPRPKR 0.62
73 WPRRPRR 0.65
74 WPPRVKR 0.65
75 MPRRPRR 0.66
76 WKPRVKR 0.66
77 MPPRVKR 0.66
78 MKPRVKR 0.67
79 MKRRPRR 0.67
80 WKRRPRR 0.67
81 WPPRPGR 0.7
82 MPPRPGR 0.7
83 WPRRVRR 0.7
84 MPRRVRR 0.71
85 WKPRPGR 0.71
86 WKRRVRR 0.71
87 MKPRPGR 0.72
88 MKRRVRR 0.72
89 WPPRVGR 0.74
90 MPPRVGR 0.75
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 MPWRPRR

2.46

-8.77

-6.31
2 MRRRPRR

2.08

-8.26

-6.18
3 MRPRPKR

1.98

-8.08

-6.1
4 MKWRPRR

2.19

-8.16

-5.97
5 MRWRPGR

2.31

-7.93

-5.62
6 MRPRPRR

2.73

-8.05

-5.32
7 WRWRPRR

3.1

-8.26

-5.16
8 MPWRVRR

2.36

-7.45

-5.09
9 WPWRPRR

3.53

-8.59

-5.06
10 MKWRVRR

2.26

-7.23

-4.97
11 WRRRPRR

3.29

-8.16

-4.87
12 MRWRPRR

2.89

-7.76

-4.87
13 MRWRVRR

2.3

-7.16

-4.86
14 WRPRPRR

2.98

-7.75

-4.77
15 WRPRVRR

2.52

-7.27

-4.75
16 MRWRPKR

2.89

-7.3

-4.41
17 MRPRVKR

3.27

-7.54

-4.27
18 MRPRVRR

2.38

-6.64

-4.26
19 WPWRVRR

3.39

-7.58

-4.19
20 WRWRPKR

3.13

-7.28

-4.15
21 MRWRVGR

2.17

-6.2

-4.03
22 WRPRPKR

3.5

-7.42

-3.92
23 MRWRVKR

2.87

-6.58

-3.71
24 WRPRVKR

2.52

-6.19

-3.67
25 WRWRPGR

3.14

-6.69

-3.55
26 WKWRVRR

2.8

-6.32

-3.52
27 WKWRPRR

3.47

-6.74

-3.27
28 WRWRVKR

2.47

-5.46

-2.99
29 WRWRVRR

3.78

-6.31

-2.53
30 WRWRVGR

3.58

-5.85

-2.27

 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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