Predicted ligand sequences (modelled structure)


ADAN-name: BOI2_JO8-YCS-26.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7 8 9
poly-Ala
A
 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 12.795 ΔGbinding 0.982
TOTAL
 13.777
Backbone Hb -0.888 Cis_bond 0.000
Sidechain Hb -0.887 Torsional clash 0.560
Van der Waals -4.589 Backbone clash 0.086
Electrostatics -0.615 Helix dipole 0.000
Solvation Polar 6.328 Water bridges -0.131
Solvation Hyd -6.162 Disulfide 0.000
VdW clashes 2.949 Electrost. Kon -0.476
Entropy sc 1.915 Part.cov.bonds 0.000
Entropy mc

2.977

 ΔGstability

71.872
       

Predicted ligand sequences for model [BOI2_JO8-YCS-26.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).
 
  BOI2_JO8-YCS-26.PDB  

(data)
# Predicted Sequences Value Calculate
1 YRMKPSPDP 0.0
2 YRMRPSPDP 0.0
3 YRMKFSPDP 0.03
4 YRMRFSPDP 0.04
5 YRMKHSPDP 0.06
6 YRMRHSPDP 0.06
7 YKMKPSPDP 0.09
8 YKMRPSPDP 0.1
9 YKMKFSPDP 0.12
10 YKMRFSPDP 0.13
11 YKMKHSPDP 0.15
12 YKMRHSPDP 0.15
13 YDMKPSPDP 0.21
14 YDMRPSPDP 0.21
15 YRMKPMPDP 0.23
16 YDMRFSPDP 0.24
17 YRMRPMPDP 0.24
18 YDMKFSPDP 0.24
19 YRMMPSPDP 0.26
20 YRMRFMPDP 0.27
21 YDMKHSPDP 0.27
22 YDMRHSPDP 0.27
23 YRMKFMPDP 0.27
24 YRMKHMPDP 0.29
25 YRMRHMPDP 0.29
26 YRMMFSPDP 0.29
27 YRMMHSPDP 0.31
28 YKMKPMPDP 0.32
29 YKMRPMPDP 0.33
30 YRRKPSPDP 0.35
31 YKMMPSPDP 0.35
32 YKMKFMPDP 0.36
33 YRRRPSPDP 0.36
34 YKMRFMPDP 0.36
35 YRMKPIPDP 0.37
36 YKMKHMPDP 0.38
37 YRMRPIPDP 0.38
38 YKMMFSPDP 0.38
39 YRRRFSPDP 0.39
40 YKMRHMPDP 0.39
41 YRRKFSPDP 0.39
42 YRLRPSPDP 0.4
43 YRLKPSPDP 0.4
44 YRMKFIPDP 0.4
45 YKMMHSPDP 0.41
46 YRMRFIPDP 0.41
47 YRRKHSPDP 0.41
48 YRRRHSPDP 0.42
49 YRMKHIPDP 0.43
50 YRMRHIPDP 0.43
51 YRLKFSPDP 0.43
52 YRLRFSPDP 0.44
53 YDMRPMPDP 0.44
54 YRMKPSMDP 0.44
55 YDMKPMPDP 0.44
56 YKRRPSPDP 0.45
57 YRMRPSMDP 0.45
58 YKRKPSPDP 0.45
59 YDMMPSPDP 0.46
60 YRLRHSPDP 0.46
61 YRLKHSPDP 0.46
62 YKMKPIPDP 0.46
63 YDMKFMPDP 0.47
64 YKMRPIPDP 0.47
65 YRMKFSMDP 0.47
66 YRMRFSMDP 0.48
67 YDMRFMPDP 0.48
68 YKRRFSPDP 0.48
69 YKRKFSPDP 0.48
70 YRMMPMPDP 0.49
71 YKLKPSPDP 0.49
72 YKRKHSPDP 0.5
73 YRMRHSMDP 0.5
74 YKMKFIPDP 0.5
75 YDMMFSPDP 0.5
76 YDMRHMPDP 0.5
77 YDMKHMPDP 0.5
78 YKLRPSPDP 0.5
79 YKMRFIPDP 0.5
80 YRMKHSMDP 0.5
81 YKRRHSPDP 0.51
82 YKMKHIPDP 0.52
83 YDMMHSPDP 0.52
84 YRMMFMPDP 0.52
85 YKMKPSMDP 0.53
86 YKLRFSPDP 0.53
87 YKLKFSPDP 0.53
88 YKMRHIPDP 0.53
89 YKMRPSMDP 0.54
90 YKLRHSPDP 0.55
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 YRMKPMPDP

3.11

-8.06

-4.95
2 YRRKPSPDP

3.5

-7.79

-4.29
3 YRMRFMPDP

3.28

-7.55

-4.27
4 YKMRPMPDP

3.17

-7.12

-3.95
5 YRMRPSPDP

3.13

-6.72

-3.59
6 YRMRPMPDP

4.34

-7.7

-3.36
7 YKMKPMPDP

4.43

-7.7

-3.27
8 YKMRPSPDP

6.18

-9.26

-3.08
9 YDMRHSPDP

2.92

-5.84

-2.92
10 YDMKPSPDP

3.9

-6.78

-2.88
11 YRMKPSPDP

3.8

-6.34

-2.54
12 YRMMFSPDP

2.93

-5.44

-2.51
13 YDMRFSPDP

3.9

-6.14

-2.24
14 YRMMHSPDP

3.57

-5.8

-2.23
15 YRMRHSPDP

3.75

-5.81

-2.06
16 YKMKHSPDP

3.93

-5.93

-2.0
17 YRMRHMPDP

4.6

-6.42

-1.82
18 YDMRPSPDP

4.97

-6.44

-1.47
19 YKMKPSPDP

5.45

-6.75

-1.3
20 YRMKFMPDP

5.33

-6.04

-0.71
21 YDMKFSPDP

5.87

-6.48

-0.61
22 YRMRFSPDP

6.04

-6.47

-0.43
23 YDMKHSPDP

5.78

-6.17

-0.39
24 YRMKFSPDP

5.85

-5.91

-0.06
25 YRMMPSPDP

6.49

-6.41

0.08
26 YKMRFSPDP

6.62

-6.47

0.15
27 YRMKHMPDP

7.01

-6.65

0.36
28 YKMKFSPDP

7.15

-6.79

0.36
29 YKMRHSPDP

7.51

-6.65

0.86
30 YRMKHSPDP

6.8

-5.85

0.95

 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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