Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKA-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 2.678 ΔGbinding -2.725
TOTAL
 -0.047
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.226
Van der Waals -2.264 Backbone clash 0.000
Electrostatics -0.091 Helix dipole 0.000
Solvation Polar 2.638 Water bridges -0.060
Solvation Hyd -3.122 Disulfide 0.000
VdW clashes 0.214 Electrost. Kon -0.112
Entropy sc 0.731 Part.cov.bonds 0.000
Entropy mc

1.666

 ΔGstability

38.553
       

Predicted ligand sequences for model [PIN3_1CKA-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_1CKA-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 MESPPWF 0.0
2 MENPPWF 0.06
3 MECPPWF 0.08
4 MESPRWF 0.09
5 MEDPPWF 0.1
6 MEHPPWF 0.12
7 MENPRWF 0.15
8 MECPRWF 0.17
9 MEDPRWF 0.19
10 MEHPRWF 0.21
11 MPSPPWF 0.23
12 MPNPPWF 0.29
13 MQSPPWF 0.29
14 MPCPPWF 0.31
15 MKSPPWF 0.32
16 MPSPRWF 0.33
17 MPDPPWF 0.33
18 MRSPPWF 0.34
19 MQNPPWF 0.35
20 MPHPPWF 0.35
21 MQCPPWF 0.37
22 MKNPPWF 0.38
23 MPNPRWF 0.39
24 MQSPRWF 0.39
25 MQDPPWF 0.39
26 MKCPPWF 0.4
27 MRNPPWF 0.4
28 MPCPRWF 0.41
29 MQHPPWF 0.41
30 MESPMWF 0.41
31 MKDPPWF 0.42
32 MPDPRWF 0.42
33 MESPKWF 0.42
34 MRCPPWF 0.42
35 MKSPRWF 0.42
36 MRSPRWF 0.43
37 MRDPPWF 0.43
38 MQNPRWF 0.44
39 MKHPPWF 0.44
40 MESPIWF 0.44
41 MPHPRWF 0.45
42 MQCPRWF 0.46
43 MRHPPWF 0.46
44 MENPMWF 0.47
45 MENPKWF 0.48
46 MQDPRWF 0.48
47 MKNPRWF 0.48
48 MRNPRWF 0.49
49 MECPMWF 0.49
50 MKCPRWF 0.5
51 MEDPMWF 0.5
52 MENPIWF 0.5
53 MECPKWF 0.5
54 MKDPRWF 0.51
55 MQHPRWF 0.51
56 MRCPRWF 0.51
57 MECPIWF 0.52
58 MEDPKWF 0.52
59 MRDPRWF 0.53
60 MEHPMWF 0.53
61 MEDPIWF 0.54
62 MKHPRWF 0.54
63 MEHPKWF 0.55
64 MRHPRWF 0.55
65 MEHPIWF 0.56
66 MPSPMWF 0.64
67 MPSPKWF 0.66
68 MPSPIWF 0.68
69 MPNPMWF 0.7
70 MQSPMWF 0.7
71 MPCPMWF 0.72
72 MPNPKWF 0.72
73 MQSPKWF 0.72
74 MKSPMWF 0.73
75 MQSPIWF 0.73
76 MPCPKWF 0.74
77 MPNPIWF 0.74
78 MRSPMWF 0.74
79 MPDPMWF 0.74
80 MKSPKWF 0.75
81 MPDPKWF 0.75
82 MPCPIWF 0.76
83 MRSPKWF 0.76
84 MQNPMWF 0.76
85 MPHPMWF 0.76
86 MPDPIWF 0.77
87 MKSPIWF 0.77
88 MQCPMWF 0.78
89 MQNPKWF 0.78
90 MRSPIWF 0.78
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MPNPRWF

4.37

-7.44

-3.07
2 MQHPPWF

4.38

-7.32

-2.94
3 MKCPPWF

4.32

-7.26

-2.94
4 MPCPPWF

4.3

-7.16

-2.86
5 MQNPPWF

4.38

-7.17

-2.79
6 MEHPPWF

4.34

-7.12

-2.78
7 MQCPPWF

4.29

-6.95

-2.66
8 MPCPRWF

4.5

-7.09

-2.59
9 MPHPPWF

4.29

-6.83

-2.54
10 MENPPWF

4.38

-6.88

-2.5
11 MECPPWF

4.35

-6.79

-2.44
12 MRNPPWF

4.64

-7.01

-2.37
13 MECPRWF

4.43

-6.71

-2.28
14 MKNPPWF

4.34

-6.55

-2.21
15 MPNPPWF

4.19

-6.36

-2.17
16 MPDPPWF

4.54

-6.53

-1.99
17 MRSPPWF

4.43

-6.24

-1.81
18 MEDPRWF

4.6

-6.34

-1.74
19 MPSPPWF

4.54

-6.28

-1.74
20 MENPRWF

4.55

-6.26

-1.71
21 MQSPPWF

4.35

-6.03

-1.68
22 MPSPRWF

4.41

-6.05

-1.64
23 MESPPWF

4.63

-6.18

-1.55
24 MKSPPWF

4.56

-6.09

-1.53
25 MQDPPWF

4.54

-6.05

-1.51
26 MEDPPWF

4.39

-5.87

-1.48
27 MQSPRWF

4.53

-5.99

-1.46
28 MESPRWF

4.48

-5.59

-1.11
29 MESPMWF

4.37

-5.45

-1.08
30 MEHPRWF

4.98

-6.03

-1.05

 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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