Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKB-23.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 1.941 ΔGbinding -3.103
TOTAL
 -1.162
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.229
Van der Waals -2.278 Backbone clash 0.000
Electrostatics -0.086 Helix dipole 0.000
Solvation Polar 2.531 Water bridges -0.049
Solvation Hyd -3.260 Disulfide 0.000
VdW clashes 0.233 Electrost. Kon -0.083
Entropy sc 0.702 Part.cov.bonds 0.000
Entropy mc

1.508

 ΔGstability

33.549
       

Predicted ligand sequences for model [PIN3_1CKB-23.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-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 MPRPRRL 0.0
2 MPRPRRM 0.02
3 MPRPRRR 0.09
4 MPRPRFL 0.13
5 MRRPRRL 0.13
6 MPRPRFM 0.15
7 MRRPRRM 0.15
8 MPRPRML 0.15
9 MPRPRMM 0.17
10 MKRPRRL 0.18
11 MKRPRRM 0.2
12 MPRPRFR 0.22
13 MRRPRRR 0.22
14 MPRPRMR 0.24
15 MRRPRFL 0.26
16 MKRPRRR 0.27
17 MPRLRRL 0.27
18 MRRPRML 0.28
19 MRRPRFM 0.28
20 MPRLRRM 0.29
21 MRRPRMM 0.3
22 MKRPRFL 0.31
23 MKRPRFM 0.33
24 MKRPRML 0.33
25 MKRPRMM 0.35
26 MRRPRFR 0.35
27 MPRLRRR 0.36
28 MRRPRMR 0.37
29 MKRPRFR 0.4
30 MRRLRRL 0.41
31 MPRLRFL 0.41
32 MPRLRML 0.42
33 MKRPRMR 0.42
34 MRRLRRM 0.43
35 MPRLRFM 0.43
36 MPRLRMM 0.44
37 MPSPRRL 0.45
38 MKRLRRL 0.45
39 MPSPRRM 0.47
40 MKRLRRM 0.47
41 MPRKRRL 0.48
42 MRRLRRR 0.49
43 MPRLRFR 0.49
44 MPRKRRM 0.5
45 MPRLRMR 0.51
46 MPSPRRR 0.54
47 MRRLRFL 0.54
48 MKRLRRR 0.54
49 MRRLRML 0.56
50 MRRLRFM 0.56
51 MPRKRRR 0.57
52 MPSPRFL 0.58
53 MRRLRMM 0.58
54 MKRLRFL 0.58
55 MRSPRRL 0.58
56 MPSPRFM 0.6
57 MKRLRML 0.6
58 MKRLRFM 0.6
59 MRSPRRM 0.6
60 MPSPRML 0.6
61 MRRKRRL 0.61
62 MPRKRFL 0.61
63 MKRLRMM 0.62
64 MPSPRMM 0.62
65 MRRKRRM 0.63
66 MPRKRML 0.63
67 MKSPRRL 0.63
68 MPRKRFM 0.63
69 MRRLRFR 0.63
70 MRRLRMR 0.65
71 MPRKRMM 0.65
72 MKSPRRM 0.65
73 MKRKRRL 0.66
74 MPSPRFR 0.67
75 MKRLRFR 0.67
76 MRSPRRR 0.67
77 MKRKRRM 0.68
78 MKRLRMR 0.69
79 MPSPRMR 0.69
80 MRRKRRR 0.7
81 MPRKRFR 0.7
82 MRSPRFL 0.71
83 MPSLRRL 0.72
84 MPRKRMR 0.72
85 MKSPRRR 0.72
86 MRSPRML 0.73
87 MRSPRFM 0.73
88 MPSLRRM 0.74
89 MRRKRFL 0.74
90 MKRKRRR 0.75
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MRRPRML

2.37

-8.16

-5.79
2 MPRLRRL

3.17

-8.93

-5.76
3 MKRPRMM

2.26

-7.96

-5.7
4 MPRPRMM

2.17

-7.76

-5.59
5 MPRPRFM

2.15

-7.65

-5.5
6 MPRPRMR

2.27

-7.73

-5.46
7 MPRPRRL

2.61

-8.07

-5.46
8 MPRPRML

2.33

-7.68

-5.35
9 MPRPRRR

2.47

-7.79

-5.32
10 MPRPRFL

2.24

-7.45

-5.21
11 MRRPRFM

2.21

-7.39

-5.18
12 MKRPRFM

2.14

-7.29

-5.15
13 MRRPRMR

2.12

-7.24

-5.12
14 MKRPRRM

2.62

-7.74

-5.12
15 MRRPRFL

2.31

-7.43

-5.12
16 MKRPRML

2.23

-7.34

-5.11
17 MKRPRFL

2.25

-7.35

-5.1
18 MPRPRRM

3.15

-8.24

-5.09
19 MRRPRMM

2.22

-7.14

-4.92
20 MKRPRRR

2.7

-7.6

-4.9
21 MRRPRRR

2.95

-7.81

-4.86
22 MRRPRRL

2.47

-7.24

-4.77
23 MRRPRRM

2.13

-6.8

-4.67
24 MKRPRFR

2.24

-6.89

-4.65
25 MPRLRRM

2.43

-6.99

-4.56
26 MKRPRRL

2.41

-6.82

-4.41
27 MRRPRFR

2.29

-6.62

-4.33
28 MPRLRRR

2.52

-6.85

-4.33
29 MPRPRFR

2.32

-6.56

-4.24
30 MRRLRRL

3.87

-7.01

-3.14

 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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