Predicted ligand sequences (modelled structure)


ADAN-name: YSC84_1OOT-23.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7
poly-Ala
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    

(Help)

Intraclash 0.266 ΔGbinding -1.457
TOTAL
 -1.191
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.216
Van der Waals -1.984 Backbone clash 0.000
Electrostatics -0.138 Helix dipole 0.000
Solvation Polar 2.220 Water bridges -0.017
Solvation Hyd -2.777 Disulfide 0.000
VdW clashes 0.383 Electrost. Kon -0.166
Entropy sc 0.505 Part.cov.bonds 0.000
Entropy mc

1.576

 ΔGstability

17.140
       

Predicted ligand sequences for model [YSC84_1OOT-23.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-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPLMRMM 0.0
2 RPLMPMM 0.02
3 RRLMRMM 0.1
4 RRLMPMM 0.12
5 RPLLRMM 0.12
6 RPLMRYM 0.12
7 RPLMPYM 0.14
8 RPLLPMM 0.14
9 RPLMEMM 0.19
10 RRLMRYM 0.22
11 RRLLRMM 0.23
12 RQLMRMM 0.24
13 RPLLRYM 0.24
14 RRLMPYM 0.24
15 RPLMRML 0.24
16 RRLLPMM 0.25
17 RQLMPMM 0.26
18 RPLMPML 0.27
19 RPLLPYM 0.27
20 RPLMRRM 0.28
21 RRLMEMM 0.29
22 RPLMPRM 0.3
23 RPLLEMM 0.31
24 RPLMEYM 0.31
25 RRLMRML 0.35
26 RRLLRYM 0.35
27 RQLMRYM 0.36
28 RQLLRMM 0.37
29 RRLLPYM 0.37
30 RRLMPML 0.37
31 RPLLRML 0.37
32 RPLMRYL 0.37
33 RRLMRRM 0.38
34 RPLMPYL 0.39
35 RPLLPML 0.39
36 RQLMPYM 0.39
37 RQLLPMM 0.39
38 RPLLRRM 0.4
39 RRLMPRM 0.4
40 RRLMEYM 0.41
41 RRLLEMM 0.41
42 RPLLPRM 0.42
43 RPLLEYM 0.43
44 RPLMEML 0.43
45 RQLMEMM 0.43
46 RRLLRML 0.47
47 RPLMERM 0.47
48 RRLMRYL 0.47
49 RQLLRYM 0.49
50 RQLMRML 0.49
51 RPLLRYL 0.49
52 RRLMPYL 0.49
53 RRLLPML 0.49
54 RQLLPYM 0.51
55 RRLLRRM 0.51
56 RQLMPML 0.51
57 RPLLPYL 0.51
58 RPLMRRL 0.52
59 RQLMRRM 0.52
60 RRLLPRM 0.53
61 RRLLEYM 0.54
62 RQLMPRM 0.54
63 RRLMEML 0.54
64 RQLMEYM 0.55
65 RPLMPRL 0.55
66 RQLLEMM 0.55
67 RPLMEYL 0.55
68 RPLLEML 0.56
69 RRLMERM 0.57
70 RPLLERM 0.59
71 RRLLRYL 0.59
72 RQLLRML 0.61
73 RRLLPYL 0.61
74 RQLMRYL 0.61
75 RQLMPYL 0.63
76 RRLMRRL 0.63
77 RQLLPML 0.63
78 RQLLRRM 0.65
79 RPLLRRL 0.65
80 RRLMPRL 0.65
81 RRLMEYL 0.66
82 RRLLEML 0.66
83 RQLLPRM 0.67
84 RPLLPRL 0.67
85 RPLLEYL 0.68
86 RQLMEML 0.68
87 RQLLEYM 0.68
88 RRLLERM 0.69
89 RPLMERL 0.71
90 RQLMERM 0.71
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RPLMEMM

1.97

-9.0

-7.03
2 RPLLEMM

1.24

-8.19

-6.95
3 RRLMPMM

1.08

-7.89

-6.81
4 RRLMRMM

1.38

-8.15

-6.77
5 RRLMEMM

1.26

-7.83

-6.57
6 RRLMRML

1.2

-7.74

-6.54
7 RRLLPMM

1.4

-7.75

-6.35
8 RRLLRMM

1.46

-7.81

-6.35
9 RPLMRMM

2.0

-8.2

-6.2
10 RPLLRMM

1.54

-7.63

-6.09
11 RPLMPML

1.86

-7.95

-6.09
12 RPLMPYM

1.56

-7.53

-5.97
13 RQLMPMM

1.19

-7.05

-5.86
14 RPLLPYM

1.51

-7.34

-5.83
15 RPLMRYM

1.21

-7.01

-5.8
16 RPLLPMM

1.67

-7.43

-5.76
17 RRLMRYM

1.15

-6.84

-5.69
18 RRLLRYM

1.95

-7.6

-5.65
19 RRLMPYM

1.85

-7.45

-5.6
20 RPLMRML

1.19

-6.72

-5.53
21 RRLLPYM

1.48

-6.97

-5.49
22 RPLLRYM

1.32

-6.76

-5.44
23 RQLMRYM

1.45

-6.85

-5.4
24 RPLMPRM

1.13

-6.41

-5.28
25 RQLLRMM

1.87

-7.07

-5.2
26 RPLMRRM

1.22

-6.4

-5.18
27 RPLMEYM

1.37

-6.5

-5.13
28 RQLMRMM

2.49

-7.52

-5.03
29 RRLMPML

2.42

-7.12

-4.7
30 RPLMPMM

2.27

-6.52

-4.25

 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.

  Comments or questions on the site? Send a mail to adandatabase@umh.es                                                             DISCLAIMER