Predicted ligand sequences (modelled structure)


ADAN-name: SHO1_1QCF-9.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7 8
poly-Ala 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 10.285 ΔGbinding -2.785
TOTAL
 7.500
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.585
Van der Waals -4.549 Backbone clash 0.000
Electrostatics 0.157 Helix dipole 0.000
Solvation Polar 4.622 Water bridges -0.065
Solvation Hyd -5.980 Disulfide 0.000
VdW clashes 0.908 Electrost. Kon 0.231
Entropy sc 0.872 Part.cov.bonds 0.000
Entropy mc

2.985

 ΔGstability

53.073
       

Predicted ligand sequences for model [SHO1_1QCF-9.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).
 
  SHO1_1QCF-9.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPYMPEVW 0.0
2 RPYMPPVW 0.03
3 RPYMPEPW 0.03
4 RPYMPGVW 0.05
5 RPYMPPPW 0.06
6 RPYMPGPW 0.07
7 RPYMPECW 0.16
8 RPYMPPCW 0.19
9 RPYMPEVF 0.2
10 RPYMPGCW 0.21
11 RPFMPEVW 0.22
12 KPYMPEVW 0.23
13 RPYMPEPF 0.23
14 RPFMPEPW 0.24
15 RPYMPPVF 0.24
16 RPYMPEVM 0.24
17 RPFMPPVW 0.25
18 RPYMPGVF 0.25
19 KPYMPEPW 0.26
20 RPYMPPPF 0.26
21 RPYMPEPM 0.26
22 RPFMPGVW 0.27
23 RPYMPPVM 0.27
24 KPYMPPVW 0.27
25 KPYMPGVW 0.28
26 RPYMPGPF 0.28
27 RPFMPPPW 0.28
28 KPYMPPPW 0.29
29 RPYMPGVM 0.29
30 RPFMPGPW 0.29
31 RPYMPPPM 0.3
32 RPYMPGPM 0.31
33 KPYMPGPW 0.31
34 LPYMPEVW 0.35
35 RPYMPECF 0.36
36 LPYMPEPW 0.37
37 RPFMPECW 0.38
38 LPYMPPVW 0.38
39 LPYMPGVW 0.39
40 KPYMPECW 0.39
41 RPYMPECM 0.4
42 RPPMPEVW 0.4
43 RPYMPPCF 0.4
44 RPYMPGCF 0.41
45 RPFMPPCW 0.41
46 LPYMPPPW 0.41
47 LPYMPGPW 0.42
48 RPFMPEVF 0.42
49 KPYMPPCW 0.43
50 RPFMPGCW 0.43
51 KPYMPEVF 0.43
52 RPPMPEPW 0.43
53 RPYMPPCM 0.43
54 KPYMPGCW 0.44
55 RPPMPPVW 0.44
56 RPFMPEPF 0.45
57 KPFMPEVW 0.45
58 RPFMPPVF 0.45
59 RPYMPGCM 0.45
60 RPYWPEVW 0.45
61 RPPMPGVW 0.45
62 RPPMPPPW 0.46
63 KPYMPEPF 0.46
64 RPFMPEVM 0.46
65 RPFMPGVF 0.47
66 KPYMPEVM 0.47
67 KPYMPPVF 0.47
68 RRYMPEVW 0.47
69 RPFMPEPM 0.48
70 KPFMPEPW 0.48
71 RPYWPEPW 0.48
72 RPYQPEVW 0.48
73 RPYWPPVW 0.48
74 KPFMPPVW 0.48
75 KPYMPGVF 0.48
76 RPPMPGPW 0.48
77 RPFMPPPF 0.48
78 RPFMPPVM 0.49
79 RRYMPEPW 0.49
80 KPYMPPPF 0.49
81 KPYMPEPM 0.49
82 RRYMPPVW 0.5
83 RPYWPGVW 0.5
84 KPYMPPVM 0.5
85 KPFMPGVW 0.5
86 RPFMPGPF 0.5
87 RPFMPGVM 0.51
88 RPYWPPPW 0.51
89 LPYMPECW 0.51
90 KPYMPGPF 0.51
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPYMPGVM

4.68

-11.22

-6.54
2 RPYMPPVF

4.65

-11.08

-6.43
3 RPFMPGPW

4.29

-10.2

-5.91
4 RPYMPGPF

4.32

-9.93

-5.61
5 KPYMPGVW

3.92

-9.28

-5.36
6 RPYMPGVF

5.24

-9.81

-4.57
7 RPFMPGVW

4.46

-7.76

-3.3
8 RPYMPPPW

9.18

-11.71

-2.53
9 RPYMPEPW

4.49

-6.91

-2.42
10 RPYMPPVM

9.09

-11.02

-1.93
11 RPYMPPCW

8.96

-10.81

-1.85
12 RPYMPGCW

8.5

-10.11

-1.61
13 RPYMPGPW

8.76

-10.19

-1.43
14 KPYMPPPW

8.83

-10.08

-1.25
15 RPYMPEVM

9.37

-9.83

-0.46
16 RPYMPEVW

9.61

-9.85

-0.24
17 KPYMPEVW

9.32

-9.55

-0.23
18 RPYMPPPF

8.75

-8.89

-0.14
19 RPFMPPPW

9.14

-9.16

-0.02
20 KPYMPPVW

9.42

-9.05

0.37
21 KPYMPEPW

9.09

-8.69

0.4
22 RPYMPEPF

8.87

-8.37

0.5
23 RPYMPEPM

8.98

-8.19

0.79
24 RPFMPEPW

8.78

-7.72

1.06
25 RPYMPEVF

8.89

-7.68

1.21
26 RPYMPECW

8.97

-7.63

1.34
27 RPFMPPVW

9.07

-7.56

1.51
28 RPYMPGVW

8.94

-7.28

1.66
29 RPYMPPVW

9.05

-7.39

1.66
30 RPFMPEVW

9.02

-7.24

1.78

 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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