Predicted ligand sequences


ADAN-name: 1BK62.PDB (view again the scoring matrix)

PDB name: [1BK6.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT A K K A A
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 2.564 ΔGbinding -5.741
TOTAL
 -3.177
Backbone Hb -3.988 Cis_bond 0.000
Sidechain Hb -5.987 Torsional clash 0.101
Van der Waals -5.255 Backbone clash 1.450
Electrostatics -2.630 Helix dipole -0.041
Solvation Polar 13.351 Water bridges -0.182
Solvation Hyd -5.400 Disulfide 0.000
VdW clashes 0.132 Electrost. Kon -1.011
Entropy sc 2.260 Part.cov.bonds 0.000
Entropy mc

2.908

 ΔGstability

-17.645
       

Predicted ligand sequences for template [1BK62.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).
 
  1BK62.PDB  

(data)
# Predicted Sequences Value Calculate
1 HRRMY 0.0
2 HRRWY 0.1
3 HRRFY 0.36
4 HRRyY 0.39
5 HRRKY 0.44
6 FRRMY 0.47
7 FRRWY 0.57
8 NRRMY 0.66
9 QRRMY 0.7
10 KRRMY 0.7
11 HRRMW 0.71
12 NRRWY 0.76
13 HRRMS 0.76
14 HRMMY 0.77
15 KRRWY 0.8
16 QRRWY 0.8
17 HRRWW 0.81
18 FRRFY 0.83
19 HRRWS 0.85
20 FRRyY 0.86
21 HRMWY 0.87
22 FRRKY 0.91
23 NRRFY 1.02
24 NRRyY 1.05
25 QRRFY 1.06
26 KRRFY 1.06
27 HRRFW 1.07
28 KRRyY 1.09
29 QRRyY 1.09
30 HRRyW 1.1
31 NRRKY 1.1
32 HRRFS 1.12
33 HRMFY 1.13
34 QRRKY 1.14
35 KRRKY 1.14
36 HRRyS 1.15
37 HRRKW 1.15
38 HRMyY 1.16
39 FRRMW 1.18
40 HRRKS 1.2
41 HRMKY 1.21
42 FRRMS 1.23
43 FRMMY 1.24
44 FRRWW 1.28
45 FRRWS 1.33
46 FRMWY 1.34
47 NRRMW 1.38
48 QRRMW 1.41
49 NRRMS 1.42
50 KRRMW 1.42
51 NRMMY 1.44
52 QRRMS 1.46
53 KRRMS 1.46
54 QRMMY 1.47
55 NRRWW 1.47
56 KRMMY 1.48
57 HRMMW 1.48
58 QRRWW 1.51
59 KRRWW 1.51
60 NRRWS 1.52
61 NRMWY 1.53
62 HRMMS 1.53
63 FRRFW 1.54
64 QRRWS 1.56
65 KRRWS 1.56
66 KRMWY 1.57
67 QRMWY 1.57
68 FRRyW 1.57
69 HRMWW 1.58
70 FRRFS 1.59
71 FRMFY 1.6
72 FRRKW 1.62
73 FRRyS 1.62
74 HRMWS 1.63
75 FRMyY 1.63
76 FRRKS 1.67
77 FRMKY 1.68
78 NRRFW 1.73
79 NRRyW 1.76
80 KRRFW 1.77
81 QRRFW 1.77
82 NRRFS 1.78
83 NRMFY 1.79
84 KRRyW 1.8
85 QRRyW 1.8
86 NRRyS 1.81
87 NRRKW 1.81
88 QRRFS 1.82
89 KRRFS 1.82
90 NRMyY 1.82
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 QRRyY

3.36

-15.74

-12.38
2 HRRMY

2.43

-14.54

-12.11
3 FRRWY

2.12

-11.88

-9.76
4 HRRFY

2.87

-12.61

-9.74
5 FRRFY

2.89

-12.47

-9.58
6 HRRFW

2.82

-12.13

-9.31
7 FRRKY

2.51

-11.52

-9.01
8 HRRKY

2.48

-11.48

-9.0
9 HRRWY

2.76

-11.68

-8.92
10 KRRFY

2.2

-11.11

-8.91
11 HRRyY

3.15

-11.99

-8.84
12 KRRyY

2.74

-11.54

-8.8
13 KRRMY

3.64

-12.33

-8.69
14 NRRyY

2.79

-11.15

-8.36
15 HRRWW

3.01

-11.35

-8.34
16 FRRMY

3.0

-11.22

-8.22
17 QRRWY

2.71

-10.9

-8.19
18 HRRWS

1.86

-9.88

-8.02
19 QRRFY

2.76

-10.73

-7.97
20 NRRWY

3.04

-10.98

-7.94
21 HRRyW

3.16

-11.1

-7.94
22 NRRFY

2.71

-10.64

-7.93
23 NRRMY

2.53

-10.39

-7.86
24 KRRWY

2.71

-10.36

-7.65
25 FRRyY

2.51

-10.1

-7.59
26 QRRMY

3.21

-10.67

-7.46
27 HRRMW

2.85

-10.24

-7.39
28 HRRMS

2.01

-9.28

-7.27
29 HRMWY

2.79

-10.05

-7.26
30 HRMMY

2.97

-9.79

-6.82

 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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