Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKB-19.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
A
 A
A
A
G
 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 5.725 ΔGbinding -0.828
TOTAL
 4.897
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.432
Van der Waals -4.927 Backbone clash 0.002
Electrostatics 0.229 Helix dipole 0.000
Solvation Polar 4.913 Water bridges 0.000
Solvation Hyd -7.222 Disulfide 0.000
VdW clashes 1.836 Electrost. Kon 0.193
Entropy sc 0.564 Part.cov.bonds 0.000
Entropy mc

4.429

 ΔGstability

41.674
       

Predicted ligand sequences for model [PIN3_1CKB-19.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-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 IRSRWGRHM 0.0
2 IRSRWGFHM 0.01
3 IRSKWGRHM 0.08
4 IRSKWGFHM 0.09
5 IRSRWGRRM 0.15
6 RRSRWGRHM 0.15
7 RRSRWGFHM 0.15
8 IRSRWGFRM 0.16
9 RRSKWGRHM 0.23
10 IRSRWGRKM 0.23
11 IRSKWGRRM 0.23
12 RRSKWGFHM 0.23
13 IRSKWGFRM 0.24
14 IRSRWGFKM 0.24
15 IRSRWGRHL 0.27
16 IRSRWGFHL 0.28
17 KRSRWGFHM 0.29
18 KRSRWGRHM 0.29
19 RRSRWGRRM 0.3
20 RRSRWGFRM 0.3
21 IRSKWGRKM 0.32
22 IRSKWGFKM 0.32
23 IRSKWGRHL 0.35
24 IRSKWGFHL 0.36
25 KRSKWGRHM 0.37
26 RRSKWGRRM 0.38
27 RRSRWGRKM 0.38
28 IRFRWGRHM 0.38
29 KRSKWGFHM 0.38
30 RRSKWGFRM 0.38
31 IRFRWGFHM 0.39
32 RRSRWGFKM 0.39
33 IRSRWGMHM 0.41
34 IPSRWGRHM 0.41
35 IRSRWGRRL 0.42
36 RRSRWGRHL 0.42
37 IPSRWGFHM 0.42
38 IRSRWGFRL 0.43
39 RRSRWGFHL 0.43
40 KRSRWGFRM 0.44
41 KRSRWGRRM 0.44
42 RRSKWGRKM 0.46
43 IRFKWGRHM 0.46
44 IRFKWGFHM 0.47
45 RRSKWGFKM 0.47
46 IRSRWGRHF 0.47
47 IRSRWGFHF 0.48
48 IPSKWGRHM 0.49
49 IRSKWGMHM 0.49
50 RRSKWGRHL 0.5
51 IRSKWGRRL 0.5
52 IRIRWGRHM 0.5
53 IRIRWGFHM 0.5
54 IPSKWGFHM 0.5
55 IRSKWGFRL 0.51
56 IRSRWGRKL 0.51
57 IRSRWGFKL 0.51
58 RRSKWGFHL 0.51
59 KRSKWGRRM 0.52
60 KRSRWGRKM 0.52
61 KRSRWGFKM 0.53
62 KRSKWGFRM 0.53
63 RRFRWGFHM 0.53
64 IRFRWGRRM 0.53
65 RRFRWGRHM 0.53
66 IRFRWGFRM 0.54
67 IRSKWGRHF 0.55
68 RPSRWGRHM 0.56
69 IRSRWGMRM 0.56
70 IPSRWGRRM 0.56
71 IRSKWGFHF 0.56
72 KRSRWGRHL 0.56
73 RRSRWGMHM 0.56
74 RPSRWGFHM 0.56
75 IPSRWGFRM 0.57
76 KRSRWGFHL 0.57
77 RRSRWGRRL 0.57
78 IRIKWGRHM 0.58
79 IRIKWGFHM 0.58
80 RRSRWGFRL 0.58
81 IRSKWGRKL 0.59
82 IRSKWGFKL 0.59
83 KRSKWGRKM 0.6
84 RRFKWGFHM 0.61
85 RRFKWGRHM 0.61
86 IRFKWGRRM 0.61
87 KRSKWGFKM 0.61
88 IRSRWGRRF 0.62
89 RRSRWGRHF 0.62
90 IRFRWGFKM 0.62
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRSKWGRRM

5.09

-13.7

-8.61
2 RRSKWGFHM

4.62

-12.1

-7.48
3 RRSKWGFRM

4.68

-10.31

-5.63
4 RRSRWGFRM

4.84

-10.29

-5.45
5 KRSRWGFHM

4.3

-9.56

-5.26
6 IRFRWGRHM

4.6

-9.75

-5.15
7 RRSRWGRHM

4.96

-10.09

-5.13
8 IRSRWGFHM

5.02

-10.05

-5.03
9 KRSKWGFHM

4.54

-9.54

-5.0
10 KRSRWGRHM

4.55

-9.5

-4.95
11 RRSKWGRHM

4.71

-9.4

-4.69
12 IRSKWGRHL

4.35

-8.97

-4.62
13 IRSKWGRHM

4.91

-9.51

-4.6
14 IRSRWGRHL

4.73

-9.19

-4.46
15 IRSKWGFHM

5.01

-9.22

-4.21
16 IRSKWGFHL

5.13

-9.34

-4.21
17 IRSRWGFHL

5.02

-9.18

-4.16
18 IRSRWGRHM

4.78

-8.9

-4.12
19 IRSRWGRRM

5.0

-9.03

-4.03
20 IRSKWGFRM

4.81

-8.81

-4.0
21 IRSRWGRKM

5.06

-9.01

-3.95
22 RRSRWGRRM

5.27

-9.17

-3.9
23 IRSKWGRKM

4.88

-8.69

-3.81
24 KRSKWGRHM

4.87

-8.5

-3.63
25 RRSRWGFHM

4.82

-8.43

-3.61
26 IRSKWGRRM

4.78

-8.3

-3.52
27 IRSRWGFRM

5.35

-8.75

-3.4
28 RRSRWGRKM

4.76

-8.0

-3.24
29 IRSRWGFKM

5.52

-8.3

-2.78
30 IRSKWGFKM

5.51

-7.78

-2.27

 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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