Predicted ligand sequences


ADAN-name: 1Q1S2.PDB (view again the scoring matrix)

PDB name: [1Q1S.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT K K R K V
position 1 2 3 4 5
poly-Ala
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 1.518 ΔGbinding -8.716
TOTAL
 -7.198
Backbone Hb -3.900 Cis_bond 0.000
Sidechain Hb -9.012 Torsional clash 0.482
Van der Waals -8.330 Backbone clash 1.334
Electrostatics -4.167 Helix dipole -0.066
Solvation Polar 16.928 Water bridges 0.111
Solvation Hyd -8.788 Disulfide 0.000
VdW clashes 0.613 Electrost. Kon -2.231
Entropy sc 5.547 Part.cov.bonds 0.000
Entropy mc

4.097

 ΔGstability

-30.839
       

Predicted ligand sequences for template [1Q1S2.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).
 
  1Q1S2.PDB  

(data)
# Predicted Sequences Value Calculate
1 RHRRW 0.0
2 RHRyW 0.07
3 RKRRW 0.07
4 RKRyW 0.14
5 RHRRy 0.17
6 RHRyy 0.23
7 RYRRW 0.23
8 RKRRy 0.24
9 RHRRY 0.28
10 RYRyW 0.29
11 RWRRW 0.31
12 RKRyy 0.31
13 RHRyY 0.35
14 RKRRY 0.35
15 RWRyW 0.37
16 RYRRy 0.39
17 RHRHW 0.42
18 RHRRF 0.42
19 RKRyY 0.42
20 RYRyy 0.46
21 RHRKW 0.46
22 RHHRW 0.48
23 RWRRy 0.48
24 RHRyF 0.49
25 RKRHW 0.5
26 RKRRF 0.5
27 RYRRY 0.51
28 RWRyy 0.54
29 RHHyW 0.54
30 RKRKW 0.54
31 RKHRW 0.55
32 RKRyF 0.56
33 RYRyY 0.57
34 RHRHy 0.59
35 RWRRY 0.59
36 RKHyW 0.62
37 RHRKy 0.63
38 RYRHW 0.65
39 RYRRF 0.65
40 RWRyY 0.65
41 RHHRy 0.65
42 RKRHy 0.66
43 RYRKW 0.69
44 RHRHY 0.7
45 RYHRW 0.7
46 RKRKy 0.7
47 RHHyy 0.71
48 RYRyF 0.72
49 RKHRy 0.72
50 RWRHW 0.73
51 RWRRF 0.73
52 RHRKY 0.74
53 RHHRY 0.76
54 RWRKW 0.77
55 RYHyW 0.77
56 RKRHY 0.78
57 RKHyy 0.78
58 RWHRW 0.79
59 RWRyF 0.8
60 RYRHy 0.82
61 RKRKY 0.82
62 RHHyY 0.82
63 RKHRY 0.83
64 RHRHF 0.85
65 RWHyW 0.85
66 RYRKy 0.86
67 RYHRy 0.87
68 RHRKF 0.89
69 RHHHW 0.9
70 RWRHy 0.9
71 RKHyY 0.9
72 RHHRF 0.9
73 RKRHF 0.92
74 RYRHY 0.93
75 RHHKW 0.94
76 RWRKy 0.94
77 RYHyy 0.94
78 RWHRy 0.95
79 RKRKF 0.96
80 RHHyF 0.97
81 RYRKY 0.97
82 RKHHW 0.97
83 RYHRY 0.98
84 RKHRF 0.98
85 RWRHY 1.01
86 RKHKW 1.01
87 RWHyy 1.02
88 RKHyF 1.04
89 RYHyY 1.05
90 RWRKY 1.05
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RYRRW

1.47

-12.96

-11.49
2 RKRRW

1.99

-13.08

-11.09
3 RYRRY

1.62

-12.66

-11.04
4 RKRRy

2.06

-12.97

-10.91
5 RKRKW

1.87

-12.66

-10.79
6 RKRRY

1.79

-12.55

-10.76
7 RWRRy

1.4

-12.09

-10.69
8 RKRyy

2.34

-12.9

-10.56
9 RKRHW

1.81

-12.22

-10.41
10 RKRyW

2.14

-12.31

-10.17
11 RHRRY

1.44

-11.61

-10.17
12 RYRyy

1.43

-11.59

-10.16
13 RWRRW

1.19

-11.28

-10.09
14 RHRHW

1.4

-11.22

-9.82
15 RHHRW

1.21

-10.68

-9.47
16 RWRyW

1.58

-11.0

-9.42
17 RHRRy

1.42

-10.73

-9.31
18 RYRRy

2.07

-11.35

-9.28
19 RKRRF

2.0

-11.08

-9.08
20 RHRKW

1.24

-10.32

-9.08
21 RHRRW

1.34

-10.27

-8.93
22 RWRyy

1.39

-10.22

-8.83
23 RHRyY

1.48

-10.22

-8.74
24 RHRyW

1.35

-9.3

-7.95
25 RHHyW

1.27

-8.94

-7.67
26 RHRRF

1.37

-9.02

-7.65
27 RHRyy

1.49

-9.13

-7.64
28 RHRyF

1.25

-7.8

-6.55
29 RYRyW

1.16

-7.45

-6.29
30 RKRyY

1.86

-8.15

-6.29

 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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