Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKB-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 1.155 ΔGbinding -2.546
TOTAL
 -1.391
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.901
Van der Waals -3.397 Backbone clash 0.014
Electrostatics 0.199 Helix dipole 0.000
Solvation Polar 3.077 Water bridges 0.000
Solvation Hyd -4.872 Disulfide 0.000
VdW clashes 0.024 Electrost. Kon 0.196
Entropy sc 0.425 Part.cov.bonds 0.000
Entropy mc

2.176

 ΔGstability

30.816
       

Predicted ligand sequences for model [PIN3_1CKB-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).
 
  PIN3_1CKB-11.PDB  

(data)
# Predicted Sequences Value Calculate
1 MRPIHPF 0.0
2 IRPIHPF 0.01
3 HRPIHPF 0.01
4 RRPIHPF 0.02
5 MRPIHKF 0.2
6 MRPIHGF 0.2
7 HRPIHKF 0.21
8 HRPIHGF 0.21
9 MRRIHPF 0.22
10 IRPIHGF 0.22
11 IRPIHKF 0.22
12 RRPIHGF 0.23
13 HRRIHPF 0.23
14 IRRIHPF 0.23
15 RRPIHKF 0.23
16 RRRIHPF 0.24
17 HRPIHSF 0.26
18 MRPIHSF 0.26
19 IRPIHSF 0.27
20 RRPIHSF 0.28
21 MRPMHPF 0.31
22 MRKIHPF 0.32
23 HRPMHPF 0.32
24 HRKIHPF 0.33
25 IRKIHPF 0.33
26 IRPMHPF 0.33
27 RRKIHPF 0.34
28 RRPMHPF 0.34
29 MRPKHPF 0.35
30 IRPKHPF 0.36
31 HRFIHPF 0.36
32 MRFIHPF 0.36
33 HRPKHPF 0.36
34 IRFIHPF 0.37
35 RRPKHPF 0.37
36 RRFIHPF 0.38
37 MRRIHKF 0.42
38 MRRIHGF 0.42
39 HRRIHKF 0.43
40 HRRIHGF 0.43
41 IRRIHGF 0.44
42 IRRIHKF 0.44
43 RRRIHKF 0.45
44 RRRIHGF 0.45
45 MRRIHSF 0.47
46 HRRIHSF 0.48
47 IRRIHSF 0.49
48 RRRIHSF 0.5
49 MRKIHKF 0.52
50 MRPMHKF 0.52
51 MRPMHGF 0.52
52 IRPMHKF 0.53
53 HRPMHKF 0.53
54 MRRMHPF 0.53
55 HRPMHGF 0.53
56 MRKIHGF 0.53
57 HRKIHKF 0.53
58 IRPMHGF 0.53
59 RRPMHKF 0.54
60 HRRMHPF 0.54
61 IRKIHKF 0.54
62 HRKIHGF 0.54
63 IRKIHGF 0.54
64 RRPMHGF 0.54
65 MRPKHKF 0.55
66 RRKIHGF 0.55
67 RRKIHKF 0.55
68 MRPKHGF 0.55
69 IRRMHPF 0.55
70 RRRMHPF 0.56
71 MRFIHKF 0.56
72 MRFIHGF 0.56
73 HRPKHGF 0.56
74 HRPKHKF 0.56
75 IRPKHKF 0.56
76 HRFIHKF 0.57
77 HRFIHGF 0.57
78 IRFIHGF 0.57
79 MRRKHPF 0.57
80 IRFIHKF 0.57
81 IRPKHGF 0.57
82 RRPKHKF 0.57
83 MRPMHSF 0.57
84 RRFIHKF 0.58
85 MRKIHSF 0.58
86 RRPKHGF 0.58
87 IRPMHSF 0.58
88 HRKIHSF 0.58
89 IRRKHPF 0.58
90 RRFIHGF 0.58
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MRPIHPF

1.32

-5.25

-3.93
2 MRKIHPF

2.17

-5.45

-3.28
3 RRKIHPF

3.3

-6.42

-3.12
4 HRPIHPF

1.26

-4.32

-3.06
5 HRPIHKF

1.46

-4.45

-2.99
6 MRPIHKF

1.44

-4.17

-2.73
7 MRRIHPF

2.97

-5.54

-2.57
8 HRRIHPF

1.25

-3.49

-2.24
9 IRPKHPF

2.07

-4.24

-2.17
10 IRPIHPF

2.0

-4.01

-2.01
11 IRPIHGF

2.01

-4.02

-2.01
12 IRPIHKF

2.37

-3.33

-0.96
13 MRPKHPF

3.29

-3.64

-0.35
14 RRPMHPF

2.22

-2.45

-0.23
15 RRPIHSF

2.4

-1.97

0.43
16 MRPMHPF

2.03

-1.34

0.69
17 MRPIHGF

1.3

-0.6

0.7
18 HRKIHPF

1.49

-0.5

0.99
19 RRPIHGF

3.02

-1.49

1.53
20 HRPIHGF

1.48

0.35

1.83
21 IRRIHPF

4.33

-1.75

2.58
22 IRPMHPF

4.05

-1.28

2.77
23 RRPIHKF

4.66

-1.85

2.81
24 MRPIHSF

4.57

-1.72

2.85
25 IRPIHSF

2.3

0.56

2.86
26 RRRIHPF

4.93

-2.07

2.86
27 HRPIHSF

2.94

0.3

3.24
28 RRPIHPF

4.85

-1.6

3.25
29 IRKIHPF

4.2

-0.49

3.71
30 HRPMHPF

4.02

-0.29

3.73

 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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