Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1ZX6-27.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
 G 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 0.274 ΔGbinding 0.329
TOTAL
 0.603
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 0.145
Van der Waals -3.895 Backbone clash 0.030
Electrostatics -0.092 Helix dipole 0.000
Solvation Polar 4.573 Water bridges 0.000
Solvation Hyd -5.403 Disulfide 0.000
VdW clashes 4.864 Electrost. Kon -0.112
Entropy sc 1.312 Part.cov.bonds 0.000
Entropy mc

1.987

 ΔGstability

6.507
       

Predicted ligand sequences for model [PIN3_1ZX6-27.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).
 
  PIN3_1ZX6-27.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRRGMPRRK 0.0
2 RRRGFPRRK 0.01
3 RRRGDPRRK 0.05
4 RRRGMRRRK 0.09
5 RRRGFRRRK 0.1
6 RRRGMPRRR 0.14
7 RRRGDRRRK 0.14
8 RRRGFPRRR 0.15
9 RRRGMDRRK 0.16
10 RRRGFDRRK 0.17
11 RRRGMPRRW 0.18
12 RRRGFPRRW 0.19
13 RNRGMPRRK 0.19
14 RNRGFPRRK 0.2
15 RRRGDPRRR 0.2
16 RKRGMPRRK 0.2
17 RKRGFPRRK 0.21
18 RRRGDDRRK 0.21
19 RRRGDPRRW 0.23
20 RRRGMRRRR 0.24
21 RNRGDPRRK 0.24
22 RRRGFRRRR 0.25
23 RKRGDPRRK 0.26
24 RRHGMPRRK 0.27
25 RRHGFPRRK 0.28
26 RRRGFRRRW 0.28
27 RRRGMRRRW 0.28
28 RNRGMRRRK 0.28
29 RRRGDRRRR 0.29
30 RNRGFRRRK 0.29
31 RRRGMDRRR 0.3
32 RKRGMRRRK 0.3
33 RRRGFDRRR 0.31
34 RKRGFRRRK 0.31
35 RRHGDPRRK 0.32
36 RNRGMPRRR 0.33
37 RNRGDRRRK 0.33
38 RRRGDRRRW 0.33
39 RRRHMPRRK 0.33
40 RNRGFPRRR 0.34
41 RRRGMDRRW 0.34
42 RRRHFPRRK 0.34
43 RRRGFDRRW 0.35
44 RKRGDRRRK 0.35
45 RKRGMPRRR 0.35
46 RNRGMDRRK 0.35
47 RRRGDDRRR 0.35
48 RKRGMDRRK 0.36
49 RKRGFPRRR 0.36
50 RRHGMRRRK 0.36
51 RNRGFDRRK 0.36
52 RNRGMPRRW 0.37
53 RRHGFRRRK 0.37
54 RKRGFDRRK 0.37
55 RNRGFPRRW 0.38
56 RRRHDPRRK 0.38
57 RKRGMPRRW 0.39
58 RNRGDPRRR 0.39
59 RRRGDDRRW 0.39
60 RNRGDDRRK 0.4
61 RKRGDPRRR 0.4
62 RKRGFPRRW 0.4
63 RKRGDDRRK 0.41
64 RRHGDRRRK 0.41
65 RRHGMPRRR 0.41
66 RRHGFPRRR 0.42
67 RRHGMDRRK 0.42
68 RRKGMPRRK 0.42
69 RNRGDPRRW 0.42
70 RRRHMRRRK 0.42
71 RRHGFDRRK 0.43
72 RRKGFPRRK 0.43
73 RRRHFRRRK 0.43
74 RNRGMRRRR 0.43
75 RKRGDPRRW 0.44
76 RKRGMRRRR 0.44
77 RNRGFRRRR 0.44
78 RKRGFRRRR 0.45
79 RRHGMPRRW 0.45
80 RRHGDPRRR 0.46
81 RRHGFPRRW 0.46
82 RNHGMPRRK 0.46
83 RNHGFPRRK 0.47
84 RKHGMPRRK 0.47
85 RRHGDDRRK 0.47
86 RRRHDRRRK 0.47
87 RRKGDPRRK 0.47
88 RNRGMRRRW 0.47
89 RKRGMRRRW 0.48
90 RNRGDRRRR 0.48
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRRGMDRRK

2.4

-11.21

-8.81
2 RRRGMPRRW

2.45

-11.25

-8.8
3 RRRGMPRRK

2.4

-11.15

-8.75
4 RRRGMPRRR

2.56

-11.29

-8.73
5 RRRGMRRRK

3.45

-11.98

-8.53
6 RRRGFRRRK

3.1

-11.33

-8.23
7 RKRGMPRRK

2.39

-10.58

-8.19
8 RRHGMPRRK

2.52

-10.64

-8.12
9 RNRGMPRRK

2.44

-10.42

-7.98
10 RRHGFPRRK

2.35

-10.17

-7.82
11 RRRGDRRRK

2.5

-10.2

-7.7
12 RRRGFPRRW

2.57

-10.12

-7.55
13 RRRGMRRRW

2.57

-10.07

-7.5
14 RRRGFRRRW

2.49

-9.96

-7.47
15 RRRGMRRRR

2.8

-10.22

-7.42
16 RRRGFRRRR

2.62

-9.94

-7.32
17 RRRGDPRRW

2.51

-9.73

-7.22
18 RKRGFPRRK

2.39

-9.57

-7.18
19 RRRGDPRRR

2.6

-9.77

-7.17
20 RRRGFDRRK

2.53

-9.49

-6.96
21 RNRGMRRRK

2.61

-9.53

-6.92
22 RRRGDPRRK

2.88

-9.72

-6.84
23 RRRGFPRRR

2.55

-9.37

-6.82
24 RRRGDRRRR

2.72

-9.51

-6.79
25 RRRGDDRRK

2.62

-9.15

-6.53
26 RNRGDPRRK

2.51

-8.48

-5.97
27 RNRGFRRRK

2.73

-8.62

-5.89
28 RRRGFPRRK

2.54

-8.1

-5.56
29 RKRGDPRRK

2.51

-8.03

-5.52
30 RNRGFPRRK

2.36

-7.74

-5.38

 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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