Predicted ligand sequences (modelled structure)


ADAN-name: YSC84_1CSK-17.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
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 5.496 ΔGbinding 4.037
TOTAL
 9.533
Backbone Hb -2.800 Cis_bond 0.000
Sidechain Hb -2.800 Torsional clash 0.446
Van der Waals -6.459 Backbone clash 0.077
Electrostatics 0.561 Helix dipole 0.000
Solvation Polar 9.196 Water bridges -0.016
Solvation Hyd -8.372 Disulfide 0.000
VdW clashes 6.346 Electrost. Kon 0.470
Entropy sc 1.926 Part.cov.bonds 0.000
Entropy mc

5.539

 ΔGstability

38.143
       

Predicted ligand sequences for model [YSC84_1CSK-17.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_1CSK-17.PDB  

(data)
# Predicted Sequences Value Calculate
1 YRIRHGHHW 0.0
2 YRIIHGHHW 0.03
3 YRWRHGHHW 0.04
4 YRIMHGHHW 0.05
5 YRWIHGHHW 0.07
6 YRIRGGHHW 0.07
7 YRIIGGHHW 0.09
8 YRWMHGHHW 0.1
9 YRWRGGHHW 0.11
10 YRIMGGHHW 0.12
11 FRIRHGHHW 0.13
12 YRWIGGHHW 0.14
13 YRRRHGHHW 0.15
14 YRWMGGHHW 0.16
15 FRIIHGHHW 0.16
16 YRRIHGHHW 0.17
17 YRYRHGHHW 0.17
18 FRWRHGHHW 0.18
19 FRIMHGHHW 0.18
20 YRYIHGHHW 0.19
21 FRIRGGHHW 0.2
22 FRWIHGHHW 0.2
23 YRRMHGHHW 0.2
24 YRRRGGHHW 0.21
25 YRYMHGHHW 0.22
26 FRWMHGHHW 0.23
27 FRIIGGHHW 0.23
28 YRYRGGHHW 0.24
29 YRRIGGHHW 0.24
30 FRWRGGHHW 0.24
31 KRIRHGHHW 0.25
32 FRIMGGHHW 0.25
33 YRYIGGHHW 0.26
34 YRRMGGHHW 0.27
35 FRWIGGHHW 0.27
36 KRIIHGHHW 0.28
37 FRRRHGHHW 0.28
38 FRWMGGHHW 0.29
39 YRYMGGHHW 0.29
40 KRIMHGHHW 0.3
41 FRYRHGHHW 0.3
42 KRWRHGHHW 0.3
43 FRRIHGHHW 0.31
44 KRWIHGHHW 0.32
45 KRIRGGHHW 0.32
46 FRRMHGHHW 0.33
47 FRYIHGHHW 0.33
48 YRIRNGHHW 0.33
49 YRIKHGHHW 0.34
50 FRRRGGHHW 0.35
51 FRYMHGHHW 0.35
52 KRWMHGHHW 0.35
53 KRIIGGHHW 0.35
54 YRIINGHHW 0.36
55 KRWRGGHHW 0.36
56 KRIMGGHHW 0.37
57 FRYRGGHHW 0.37
58 FRRIGGHHW 0.37
59 YRWRNGHHW 0.38
60 YRWKHGHHW 0.38
61 YRIMNGHHW 0.38
62 FRYIGGHHW 0.39
63 KRWIGGHHW 0.39
64 YRWINGHHW 0.4
65 FRRMGGHHW 0.4
66 KRRRHGHHW 0.4
67 YRIKGGHHW 0.4
68 KRWMGGHHW 0.42
69 KRYRHGHHW 0.42
70 FRYMGGHHW 0.42
71 KRRIHGHHW 0.43
72 NRIRHGHHW 0.43
73 YRWMNGHHW 0.43
74 KRYIHGHHW 0.45
75 YRWKGGHHW 0.45
76 KRRMHGHHW 0.45
77 NRIIHGHHW 0.46
78 FRIRNGHHW 0.47
79 KRYMHGHHW 0.47
80 NRWRHGHHW 0.47
81 KRRRGGHHW 0.47
82 FRIKHGHHW 0.47
83 YRRRNGHHW 0.48
84 YRRKHGHHW 0.48
85 NRIMHGHHW 0.48
86 FRIINGHHW 0.49
87 KRYRGGHHW 0.49
88 YRYKHGHHW 0.5
89 NRIRGGHHW 0.5
90 YRYRNGHHW 0.5
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 YRRIGGHHW

3.24

-6.25

-3.01
2 YRWMGGHHW

3.1

-5.94

-2.84
3 FRIIGGHHW

3.75

-6.4

-2.65
4 YRIMGGHHW

2.97

-5.57

-2.6
5 YRYRGGHHW

4.07

-6.44

-2.37
6 FRIRGGHHW

3.54

-5.6

-2.06
7 YRIIGGHHW

4.45

-6.48

-2.03
8 YRWIGGHHW

4.26

-6.24

-1.98
9 YRWRGGHHW

3.66

-5.59

-1.93
10 FRWRGGHHW

4.22

-5.98

-1.76
11 YRIRGGHHW

3.91

-5.21

-1.3
12 YRRRGGHHW

3.16

-4.01

-0.85
13 YRIMHGHHW

3.61

-4.31

-0.7
14 FRIIHGHHW

3.74

-4.0

-0.26
15 YRWMHGHHW

3.83

-3.72

0.11
16 YRYIHGHHW

3.57

-3.41

0.16
17 FRWMHGHHW

3.73

-3.49

0.24
18 FRIMHGHHW

4.0

-3.69

0.31
19 FRWIHGHHW

4.01

-3.67

0.34
20 YRIRHGHHW

3.76

-3.41

0.35
21 YRWIHGHHW

4.13

-3.77

0.36
22 YRRMHGHHW

3.77

-3.3

0.47
23 YRRIHGHHW

4.31

-3.78

0.53
24 YRRRHGHHW

3.53

-2.63

0.9
25 YRIIHGHHW

3.71

-2.76

0.95
26 YRYMHGHHW

4.25

-3.28

0.97
27 FRIRHGHHW

4.05

-2.69

1.36
28 FRWRHGHHW

4.15

-2.79

1.36
29 YRWRHGHHW

3.58

-1.81

1.77
30 YRYRHGHHW

3.27

-1.24

2.03

 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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