Predicted ligand sequences


ADAN-name: 1R1Q2.PDB (view again the scoring matrix)

PDB name: [1R1Q.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT R E y V N V
position 1 2 3 4 5 6
poly-Ala A
A
y
 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 4.861 ΔGbinding -18.930
TOTAL
 -14.069
Backbone Hb -6.360 Cis_bond 0.000
Sidechain Hb -9.190 Torsional clash 0.460
Van der Waals -10.650 Backbone clash 1.500
Electrostatics -5.470 Helix dipole -0.060
Solvation Polar 16.950 Water bridges -1.180
Solvation Hyd -11.310 Disulfide 0.000
VdW clashes 0.280 Electrost. Kon -1.680
Entropy sc 3.620 Part.cov.bonds 0.000
Entropy mc

5.680

 ΔGstability

0.390
       

Predicted ligand sequences for template [1R1Q2.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).
 
  1R1Q2.PDB  

(data)
# Predicted Sequences Value Calculate
1 DDyENL 0.0
2 DsyENL 0.19
3 DDyENy 0.21
4 DDyENY 0.32
5 DDyENp 0.37
6 DDyFNL 0.39
7 DsyENy 0.4
8 sDyENL 0.41
9 DDyENK 0.41
10 DsyENY 0.51
11 DDyMNL 0.55
12 DsyENp 0.56
13 DsyFNL 0.58
14 DDyFNy 0.6
15 ssyENL 0.6
16 DsyENK 0.6
17 sDyENy 0.62
18 DDyFNY 0.71
19 sDyENY 0.73
20 DsyMNL 0.74
21 DDyFNp 0.76
22 DDyMNy 0.76
23 sDyENp 0.78
24 DDyDNL 0.78
25 DsyFNy 0.79
26 DDyFNK 0.8
27 sDyFNL 0.8
28 ssyENy 0.81
29 sDyENK 0.82
30 DDyMNY 0.87
31 DsyFNY 0.9
32 DDyMNp 0.92
33 ssyENY 0.92
34 DDyLNL 0.92
35 EDyENL 0.93
36 DsyFNp 0.95
37 DsyMNy 0.95
38 DDyMNK 0.96
39 sDyMNL 0.96
40 ssyENp 0.97
41 DsyDNL 0.97
42 ssyFNL 0.99
43 DDyDNy 0.99
44 DsyFNK 0.99
45 ssyENK 1.01
46 sDyFNy 1.01
47 DsyMNY 1.06
48 DDyDNY 1.1
49 DsyMNp 1.11
50 DsyLNL 1.11
51 sDyFNY 1.12
52 EsyENL 1.12
53 DDyLNy 1.13
54 EDyENy 1.14
55 DDyDNp 1.15
56 ssyMNL 1.15
57 DsyMNK 1.16
58 sDyFNp 1.17
59 sDyMNy 1.17
60 DsyDNy 1.18
61 sDyDNL 1.19
62 DDyDNK 1.19
63 ssyFNy 1.2
64 sDyFNK 1.21
65 DDyLNY 1.24
66 EDyENY 1.25
67 sDyMNY 1.28
68 DDyLNp 1.28
69 DsyDNY 1.29
70 EDyENp 1.3
71 ssyFNY 1.31
72 EDyFNL 1.32
73 DsyLNy 1.32
74 sDyLNL 1.33
75 sDyMNp 1.33
76 DDyLNK 1.33
77 EsyENy 1.33
78 EDyENK 1.34
79 DsyDNp 1.34
80 ssyFNp 1.36
81 ssyMNy 1.36
82 sDyMNK 1.37
83 ssyDNL 1.38
84 DsyDNK 1.38
85 ssyFNK 1.4
86 sDyDNy 1.4
87 DsyLNY 1.43
88 EsyENY 1.44
89 ssyMNY 1.47
90 EDyMNL 1.48
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 sDyENp

3.1

-24.14

-21.04
2 DsyENp

3.33

-24.11

-20.78
3 DDyFNL

3.82

-24.45

-20.63
4 DDyFNp

3.71

-24.23

-20.52
5 DDyENK

2.26

-22.61

-20.35
6 DsyENL

2.58

-22.81

-20.23
7 DDyFNy

2.58

-22.41

-19.83
8 DDyENy

2.89

-22.55

-19.66
9 DDyMNY

2.17

-21.7

-19.53
10 DDyFNK

2.45

-21.8

-19.35
11 ssyENy

3.42

-22.74

-19.32
12 DDyENp

3.32

-22.6

-19.28
13 DDyFNY

2.47

-21.75

-19.28
14 sDyFNL

3.13

-22.39

-19.26
15 DsyENy

2.66

-21.63

-18.97
16 ssyENL

3.69

-22.46

-18.77
17 sDyENy

2.92

-21.65

-18.73
18 DDyMNy

3.73

-22.36

-18.63
19 DDyENL

2.93

-21.41

-18.48
20 DsyMNL

3.64

-22.06

-18.42
21 DsyFNy

3.31

-21.65

-18.34
22 DsyENY

2.94

-21.18

-18.24
23 DDyENY

2.41

-20.46

-18.05
24 DsyFNL

3.4

-21.43

-18.03
25 sDyENK

2.86

-20.75

-17.89
26 DsyENK

2.76

-20.64

-17.88
27 DDyDNL

3.14

-20.92

-17.78
28 sDyENY

3.56

-21.13

-17.57
29 sDyENL

2.99

-19.77

-16.78
30 DDyMNL

4.09

-20.47

-16.38

 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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