Predicted ligand sequences (modelled structure)


ADAN-name: YSC84_1OOT-28.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 10
poly-Ala A A
A
 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 1.187 ΔGbinding 0.608
TOTAL
 1.795
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.324
Van der Waals -4.256 Backbone clash 0.107
Electrostatics 0.301 Helix dipole 0.000
Solvation Polar 4.726 Water bridges -0.031
Solvation Hyd -5.837 Disulfide 0.000
VdW clashes 2.079 Electrost. Kon 0.372
Entropy sc 0.797 Part.cov.bonds 0.000
Entropy mc

3.409

 ΔGstability

19.156
       

Predicted ligand sequences for model [YSC84_1OOT-28.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).
 
  YSC84_1OOT-28.PDB  

(data)
# Predicted Sequences Value Calculate
1 REPIRRRPRR 0.0
2 REHIRRRPRR 0.01
3 REPIDRRPRR 0.03
4 REPIRRRKRR 0.03
5 REPIRPRPRR 0.03
6 REHIRPRPRR 0.04
7 REHIDRRPRR 0.04
8 REHIRRRKRR 0.05
9 REPIDPRPRR 0.06
10 RERIRRRPRR 0.06
11 REPIRPRKRR 0.07
12 REPIDRRKRR 0.07
13 REHIDPRPRR 0.08
14 REHIRPRKRR 0.08
15 REHIDRRKRR 0.08
16 RERIRPRPRR 0.09
17 REPIFRRPRR 0.09
18 REPIDPRKRR 0.1
19 RERIDRRPRR 0.1
20 REHIFRRPRR 0.1
21 RERIRRRKRR 0.1
22 REPRRRRPRR 0.11
23 REHIDPRKRR 0.11
24 REPIRKRPRR 0.12
25 REPIFPRPRR 0.12
26 REHRRRRPRR 0.12
27 REPIFRRKRR 0.12
28 RERIDPRPRR 0.13
29 REHIFPRPRR 0.13
30 RERIDRRKRR 0.13
31 RERIRPRKRR 0.13
32 REHIFRRKRR 0.14
33 REPRRPRPRR 0.14
34 REPRDRRPRR 0.14
35 REHIRKRPRR 0.14
36 REPRRRRKRR 0.14
37 RIPIRRRPRR 0.14
38 REHRRRRKRR 0.15
39 REHRRPRPRR 0.15
40 RERIFRRPRR 0.15
41 REHRDRRPRR 0.15
42 REPIFPRKRR 0.15
43 RIHIRRRPRR 0.16
44 REPIDKRPRR 0.16
45 REPIRKRKRR 0.16
46 RERIDPRKRR 0.16
47 RIPIRPRPRR 0.17
48 REHIDKRPRR 0.17
49 REPRDRRKRR 0.17
50 RERRRRRPRR 0.17
51 REPIRRRRRR 0.17
52 REHIRKRKRR 0.17
53 REPRRPRKRR 0.17
54 REHIFPRKRR 0.17
55 REPRDPRPRR 0.17
56 REHRDPRPRR 0.18
57 RERIFPRPRR 0.18
58 REHRRPRKRR 0.18
59 RERIFRRKRR 0.18
60 RIPIRRRKRR 0.18
61 REHIRRRRRR 0.18
62 REHRDRRKRR 0.18
63 RIPIDRRPRR 0.18
64 REPIDKRKRR 0.19
65 RERIRKRPRR 0.19
66 RIHIDRRPRR 0.19
67 RIHIRPRPRR 0.19
68 RIHIRRRKRR 0.19
69 REPRDPRKRR 0.2
70 REHIDKRKRR 0.2
71 REPIDRRRRR 0.2
72 RERRDRRPRR 0.2
73 REPRFRRPRR 0.2
74 REPIRPRRRR 0.2
75 RERRRPRPRR 0.2
76 RERRRRRKRR 0.2
77 KEPIRRRPRR 0.2
78 RIRIRRRPRR 0.21
79 RIPIDPRPRR 0.21
80 REHIRPRRRR 0.21
81 REHIDRRRRR 0.21
82 REHRFRRPRR 0.21
83 REPIFKRPRR 0.21
84 RIPIDRRKRR 0.21
85 KEHIRRRPRR 0.21
86 RIPIRPRKRR 0.21
87 RERIRKRKRR 0.22
88 RIHIRPRKRR 0.22
89 RERIFPRKRR 0.22
90 RERIDKRPRR 0.22
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 REPIDPRKRR

1.96

-9.46

-7.5
2 REPIRKRPRR

2.53

-9.68

-7.15
3 REPIRPRKRR

3.54

-10.03

-6.49
4 REPIDPRPRR

2.58

-8.72

-6.14
5 REPIRRRPRR

2.82

-8.91

-6.09
6 REPIDRRKRR

2.11

-8.18

-6.07
7 RERIRRRPRR

2.23

-8.27

-6.04
8 REPIFPRPRR

2.95

-8.93

-5.98
9 RERIDRRPRR

2.41

-8.26

-5.85
10 REPIDRRPRR

2.71

-8.52

-5.81
11 RERIRRRKRR

1.91

-7.48

-5.57
12 REHIDRRKRR

2.32

-7.73

-5.41
13 RERIDPRPRR

2.74

-7.95

-5.21
14 REHIRRRPRR

2.52

-7.67

-5.15
15 REPIRPRPRR

2.28

-7.4

-5.12
16 REHIFPRPRR

3.26

-8.37

-5.11
17 REPIRRRKRR

2.34

-7.4

-5.06
18 REHIDPRPRR

2.58

-7.58

-5.0
19 REHIFRRPRR

3.42

-8.38

-4.96
20 REHRRRRPRR

2.6

-7.33

-4.73
21 REPIFRRPRR

2.88

-7.58

-4.7
22 REHIRRRKRR

2.11

-6.81

-4.7
23 REHIRPRKRR

3.18

-7.5

-4.32
24 REPRRRRPRR

3.1

-7.24

-4.14
25 REHIDRRPRR

2.4

-6.44

-4.04
26 RERIDRRKRR

2.26

-6.03

-3.77
27 REHIDPRKRR

2.8

-6.44

-3.64
28 REHIRPRPRR

3.22

-6.65

-3.43
29 REPIFRRKRR

3.68

-6.86

-3.18
30 RERIRPRPRR

2.83

-5.71

-2.88

 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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