Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1GCQ-21.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 10
poly-Ala
A
 A
A
 A G
G
 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 1.785 ΔGbinding -2.166
TOTAL
 -0.381
Backbone Hb -2.412 Cis_bond 0.000
Sidechain Hb -2.412 Torsional clash 0.337
Van der Waals -2.806 Backbone clash 0.133
Electrostatics -0.238 Helix dipole 0.000
Solvation Polar 4.365 Water bridges -0.078
Solvation Hyd -3.901 Disulfide 0.000
VdW clashes 0.354 Electrost. Kon -0.339
Entropy sc 2.258 Part.cov.bonds 0.000
Entropy mc

2.707

 ΔGstability

59.432
       

Predicted ligand sequences for model [BEM1-D2_1GCQ-21.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).
 
  BEM1-D2_1GCQ-21.PDB  

(data)
# Predicted Sequences Value Calculate
1 EWKLHRPTMK 0.0
2 EWKLRRPTMK 0.01
3 EWKMHRPTMK 0.02
4 EWKLHRPTMR 0.02
5 EWKLRRPTMR 0.03
6 EWKMRRPTMK 0.03
7 EWKMHRPTMR 0.04
8 EWKLGRPTMK 0.05
9 EWKMRRPTMR 0.05
10 EWKMGRPTMK 0.08
11 EWKLGRPTMR 0.08
12 EWKMGRPTMR 0.1
13 EWKRRRPTMK 0.24
14 EWKRHRPTMK 0.24
15 EWKRHRPTMR 0.26
16 EWKRRRPTMR 0.27
17 EFKLHRPTMK 0.28
18 EWKRGRPTMK 0.29
19 EFKLRRPTMK 0.29
20 EFKMHRPTMK 0.31
21 EFKMRRPTMK 0.31
22 EWKRGRPTMR 0.31
23 EFKLRRPTMR 0.31
24 EFKLHRPTMR 0.31
25 EFKMHRPTMR 0.33
26 EFKLGRPTMK 0.34
27 EFKMRRPTMR 0.34
28 EWRLHRPTMK 0.34
29 EWRLRRPTMK 0.35
30 EFKLGRPTMR 0.36
31 EWRMHRPTMK 0.36
32 EFKMGRPTMK 0.36
33 EWRLHRPTMR 0.36
34 EWRMRRPTMK 0.37
35 EWRLRRPTMR 0.37
36 EWKLRRTTMK 0.38
37 EFKMGRPTMR 0.38
38 EWKLHRTTMK 0.38
39 EWKLHRPTMM 0.39
40 EWRMHRPTMR 0.39
41 EWRMRRPTMR 0.39
42 EWKLRRPTMM 0.4
43 EWRLGRPTMK 0.4
44 EWKMHRTTMK 0.4
45 EWKLHRTTMR 0.4
46 EWKMRRTTMK 0.41
47 EWKLRRTTMR 0.41
48 EWKMHRPTMM 0.41
49 EWKMHRTTMR 0.42
50 EWRLGRPTMR 0.42
51 EWRMGRPTMK 0.42
52 EWKMRRPTMM 0.42
53 EWKMRRTTMR 0.43
54 EWKLGRTTMK 0.43
55 EWRMGRPTMR 0.44
56 EWKLGRPTMM 0.45
57 EWKMGRTTMK 0.45
58 EYKLHRPTMK 0.45
59 EWKLGRTTMR 0.45
60 EYKLRRPTMK 0.46
61 EWKMGRPTMM 0.47
62 EYKMHRPTMK 0.47
63 EWKMGRTTMR 0.47
64 EYKLHRPTMR 0.47
65 EYKLRRPTMR 0.48
66 EYKMRRPTMK 0.48
67 EWKLRRKTMK 0.48
68 EWKLHRKTMK 0.48
69 EYKMHRPTMR 0.49
70 EWKMHRKTMK 0.5
71 EYKLGRPTMK 0.5
72 EYKMRRPTMR 0.5
73 EWKLHRKTMR 0.5
74 EWKMRRKTMK 0.51
75 EWKLRRKTMR 0.51
76 EWKMHRKTMR 0.52
77 EFKRHRPTMK 0.52
78 EYKLGRPTMR 0.53
79 EFKRRRPTMK 0.53
80 EWKLGRKTMK 0.53
81 EWKMRRKTMR 0.53
82 EYKMGRPTMK 0.53
83 EFKRHRPTMR 0.54
84 EWKMGRKTMK 0.55
85 EFKRRRPTMR 0.55
86 EWKLGRKTMR 0.55
87 EYKMGRPTMR 0.55
88 EWKMGRKTMR 0.57
89 EFKRGRPTMK 0.57
90 EWRRHRPTMK 0.58
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 EWKMGRPTMK

5.39

-9.44

-4.05
2 EFKLGRPTMK

5.35

-8.64

-3.29
3 EFKMRRPTMK

6.67

-9.32

-2.65
4 EWKRGRPTMK

5.43

-7.91

-2.48
5 EFKLHRPTMK

6.23

-8.6

-2.37
6 EFKLRRPTMR

7.3

-9.62

-2.32
7 EWKRRRPTMK

6.35

-8.63

-2.28
8 EFKMHRPTMK

6.93

-9.21

-2.28
9 EWKLGRPTMK

5.59

-7.74

-2.15
10 EWKMRRPTMK

7.07

-9.03

-1.96
11 EWKLHRPTMK

7.06

-8.83

-1.77
12 EWRLHRPTMK

7.56

-9.17

-1.61
13 EFKLGRPTMR

6.36

-7.96

-1.6
14 EWKLHRPTMR

6.85

-8.09

-1.24
15 EWKMRRPTMR

7.48

-8.65

-1.17
16 EWRLRRPTMK

7.33

-8.48

-1.15
17 EWKLGRPTMR

6.14

-7.22

-1.08
18 EFKLRRPTMK

6.75

-7.7

-0.95
19 EFKMHRPTMR

6.94

-7.75

-0.81
20 EWKRRRPTMR

6.38

-7.03

-0.65
21 EWKRHRPTMR

7.48

-8.13

-0.65
22 EWKMHRPTMR

6.46

-6.98

-0.52
23 EWKRGRPTMR

5.55

-6.06

-0.51
24 EWKMHRPTMK

6.65

-7.14

-0.49
25 EWKLRRPTMR

7.34

-7.57

-0.23
26 EWKMGRPTMR

6.83

-6.99

-0.16
27 EFKMRRPTMR

8.12

-8.13

-0.01
28 EFKLHRPTMR

6.88

-6.58

0.3
29 EWKRHRPTMK

7.7

-6.54

1.16
30 EWKLRRPTMK

8.6

-6.83

1.77

 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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