Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKA-7.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7 8
poly-Ala A G 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 3.968 ΔGbinding -3.350
TOTAL
 0.618
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.224
Van der Waals -2.771 Backbone clash 0.000
Electrostatics 0.072 Helix dipole 0.000
Solvation Polar 2.395 Water bridges -0.017
Solvation Hyd -4.104 Disulfide 0.000
VdW clashes 0.440 Electrost. Kon 0.086
Entropy sc 0.452 Part.cov.bonds 0.000
Entropy mc

1.147

 ΔGstability

37.650
       

Predicted ligand sequences for model [PIN3_1CKA-7.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-7.PDB  

(data)
# Predicted Sequences Value Calculate
1 MRRWPPIW 0.0
2 MKRWPPIW 0.01
3 MDRWPPIW 0.07
4 MRKWPPIW 0.07
5 MRPWPPIW 0.07
6 MRRWPPYW 0.07
7 MKPWPPIW 0.08
8 MKKWPPIW 0.08
9 MKRWPPYW 0.08
10 MDRWPPYW 0.14
11 MDKWPPIW 0.14
12 MDPWPPIW 0.14
13 MRPWPPYW 0.14
14 MRKWPPYW 0.14
15 MKPWPPYW 0.15
16 MKKWPPYW 0.15
17 MRRPPPIW 0.16
18 MKRPPPIW 0.17
19 WRRWPPIW 0.2
20 WKRWPPIW 0.21
21 MDPWPPYW 0.21
22 MDKWPPYW 0.21
23 MRRFPPIW 0.22
24 MRRWHPIW 0.23
25 MDRPPPIW 0.23
26 MRPPPPIW 0.23
27 MKRFPPIW 0.23
28 MRKPPPIW 0.23
29 MRRPPPYW 0.23
30 MKRWHPIW 0.24
31 MKKPPPIW 0.24
32 MKPPPPIW 0.24
33 MKRPPPYW 0.24
34 VRRWPPIW 0.24
35 VKRWPPIW 0.25
36 WRRWPPYW 0.27
37 WDRWPPIW 0.27
38 WRKWPPIW 0.27
39 WRPWPPIW 0.27
40 WKPWPPIW 0.28
41 WKRWPPYW 0.28
42 WKKWPPIW 0.28
43 MRPWHPIW 0.29
44 MRKFPPIW 0.29
45 MDRFPPIW 0.29
46 MRRFPPYW 0.29
47 MRPFPPIW 0.29
48 MRKPPPYW 0.3
49 MKKFPPIW 0.3
50 MKPWHPIW 0.3
51 MKKWHPIW 0.3
52 MDPPPPIW 0.3
53 MRKWHPIW 0.3
54 MKPFPPIW 0.3
55 MDKPPPIW 0.3
56 MRRWHPYW 0.3
57 MDRPPPYW 0.3
58 MDRWHPIW 0.3
59 MKRFPPYW 0.3
60 MRPPPPYW 0.3
61 MKKPPPYW 0.31
62 VRKWPPIW 0.31
63 VDRWPPIW 0.31
64 VRPWPPIW 0.31
65 MKRWHPYW 0.31
66 MKPPPPYW 0.31
67 VKKWPPIW 0.32
68 VRRWPPYW 0.32
69 VKPWPPIW 0.32
70 VKRWPPYW 0.33
71 WRPWPPYW 0.34
72 WDKWPPIW 0.34
73 WDRWPPYW 0.34
74 WRKWPPYW 0.34
75 WDPWPPIW 0.34
76 WKKWPPYW 0.35
77 WKPWPPYW 0.35
78 MRPFPPYW 0.36
79 MRKFPPYW 0.36
80 MDPWHPIW 0.36
81 MDRFPPYW 0.36
82 MDPFPPIW 0.36
83 MDKWHPIW 0.36
84 WRRPPPIW 0.36
85 MDKFPPIW 0.36
86 MRPWHPYW 0.37
87 MKKFPPYW 0.37
88 MDPPPPYW 0.37
89 WKRPPPIW 0.37
90 MDKPPPYW 0.37
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MRKPPPIW

3.43

-7.81

-4.38
2 MRRFPPIW

3.06

-7.42

-4.36
3 MRRPPPIW

3.21

-7.33

-4.12
4 MKRFPPIW

3.42

-7.4

-3.98
5 MKRWPPIW

3.54

-7.38

-3.84
6 MDRPPPIW

3.36

-7.08

-3.72
7 MDRWPPIW

2.8

-6.48

-3.68
8 MKKWPPIW

3.03

-6.64

-3.61
9 MKRPPPIW

4.08

-7.68

-3.6
10 MRKWPPIW

3.53

-6.95

-3.42
11 MDPWPPIW

2.69

-6.1

-3.41
12 MRRWPPIW

3.55

-6.94

-3.39
13 WKRWPPIW

2.7

-6.06

-3.36
14 MRRPPPYW

5.07

-8.35

-3.28
15 MRPWPPYW

5.62

-8.81

-3.19
16 MRPWPPIW

3.55

-6.73

-3.18
17 MDKWPPIW

3.65

-6.56

-2.91
18 MRPPPPIW

4.57

-7.47

-2.9
19 WRRWPPIW

3.38

-6.23

-2.85
20 MRRWHPIW

3.06

-5.89

-2.83
21 MKPWPPIW

3.92

-6.62

-2.7
22 MKRWHPIW

3.23

-5.83

-2.6
23 MKRWPPYW

5.18

-7.56

-2.38
24 MKPWPPYW

5.22

-6.98

-1.76
25 MDRWPPYW

5.57

-6.98

-1.41
26 MRKWPPYW

6.58

-7.85

-1.27
27 MRRWPPYW

6.31

-7.55

-1.24
28 MKKWPPYW

5.77

-6.38

-0.61
29 MDPWPPYW

5.41

-6.01

-0.6
30 MDKWPPYW

6.66

-7.12

-0.46

 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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