Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-LCK-13.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 4.210 ΔGbinding -1.051
TOTAL
 3.159
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.497
Van der Waals -2.810 Backbone clash 0.087
Electrostatics -0.156 Helix dipole 0.000
Solvation Polar 2.910 Water bridges -0.020
Solvation Hyd -3.839 Disulfide 0.000
VdW clashes 0.957 Electrost. Kon -0.198
Entropy sc 0.552 Part.cov.bonds 0.000
Entropy mc

2.332

 ΔGstability

59.163
       

Predicted ligand sequences for model [BEM1-D1_JO8-LCK-13.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-D1_JO8-LCK-13.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPRPHPLW 0.0
2 RPPPHPLW 0.03
3 RPKPHPLW 0.07
4 RRRPHPLW 0.09
5 RRPPHPLW 0.12
6 RRKPHPLW 0.16
7 RPRAHPLW 0.17
8 RPRPHPVW 0.18
9 RPPPHPVW 0.21
10 RPPAHPLW 0.21
11 RPRSHPLW 0.22
12 RPRPHPFW 0.23
13 RPKAHPLW 0.24
14 RPKPHPVW 0.25
15 RRRAHPLW 0.26
16 RPPPHPFW 0.26
17 RRRPHPVW 0.26
18 RPPSHPLW 0.26
19 RRPAHPLW 0.29
20 RPKSHPLW 0.29
21 RRPPHPVW 0.3
22 RPKPHPFW 0.3
23 RRRSHPLW 0.31
24 RRRPHPFW 0.31
25 RRKPHPVW 0.33
26 RRKAHPLW 0.33
27 RPRPHVLW 0.33
28 RRPSHPLW 0.34
29 RPRAHPVW 0.35
30 RRPPHPFW 0.35
31 RPPPHVLW 0.37
32 RPPAHPVW 0.38
33 RPRPHFLW 0.38
34 RLRPHPLW 0.38
35 RRKSHPLW 0.38
36 RRKPHPFW 0.39
37 RPRAHPFW 0.4
38 RPRSHPVW 0.4
39 RPKPHVLW 0.41
40 RPPPHFLW 0.41
41 RLPPHPLW 0.42
42 RRRPHVLW 0.42
43 RPKAHPVW 0.42
44 RPPAHPFW 0.43
45 RPPSHPVW 0.43
46 RRRAHPVW 0.43
47 RRPPHVLW 0.45
48 RPKPHFLW 0.45
49 RPRSHPFW 0.45
50 RRRPHFLW 0.46
51 RLKPHPLW 0.46
52 RPKSHPVW 0.47
53 RRPAHPVW 0.47
54 RPKAHPFW 0.47
55 RRRSHPVW 0.49
56 RRPPHFLW 0.49
57 RRKPHVLW 0.49
58 RPPSHPFW 0.49
59 RRRAHPFW 0.49
60 RPRPHVVW 0.51
61 RRKAHPVW 0.51
62 RPRAHVLW 0.51
63 RPKSHPFW 0.52
64 RRPAHPFW 0.52
65 RRPSHPVW 0.52
66 RRKPHFLW 0.53
67 RPPPHVVW 0.54
68 RPPAHVLW 0.54
69 RRRSHPFW 0.54
70 RLRAHPLW 0.55
71 RPRAHFLW 0.55
72 RPRPHFVW 0.55
73 RRKSHPVW 0.56
74 RPRPHVFW 0.56
75 RRKAHPFW 0.56
76 RLRPHPVW 0.56
77 RPRSHVLW 0.56
78 RRPSHPFW 0.57
79 RPPAHFLW 0.58
80 RPKAHVLW 0.58
81 RPKPHVVW 0.58
82 RRRAHVLW 0.59
83 RPPSHVLW 0.59
84 RLPAHPLW 0.59
85 RLPPHPVW 0.59
86 RPPPHFVW 0.59
87 RPPPHVFW 0.6
88 RPRSHFLW 0.6
89 RPRPHFFW 0.6
90 RRRPHVVW 0.6
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPPPHPFW

8.27

-10.9

-2.63
2 RPKPHPFW

7.57

-9.92

-2.35
3 RPRPHPFW

8.37

-10.54

-2.17
4 RPRAHPLW

7.82

-9.16

-1.34
5 RPRSHPLW

7.64

-8.74

-1.1
6 RPPSHPLW

8.01

-9.11

-1.1
7 RPKAHPLW

7.76

-8.73

-0.97
8 RPKPHPVW

7.94

-8.86

-0.92
9 RPPPHPVW

7.38

-8.23

-0.85
10 RPPPHPLW

7.35

-8.17

-0.82
11 RPRPHPVW

7.42

-8.12

-0.7
12 RPPAHPLW

7.6

-8.24

-0.64
13 RRRPHPFW

8.64

-9.27

-0.63
14 RPKPHPLW

7.26

-7.77

-0.51
15 RPRPHVLW

7.18

-7.65

-0.47
16 RPRPHPLW

8.19

-8.39

-0.2
17 RRKPHPLW

8.01

-8.16

-0.15
18 RRKPHPVW

5.37

-5.51

-0.14
19 RRPPHPVW

5.48

-5.53

-0.05
20 RPRAHPVW

8.09

-8.04

0.05
21 RRPPHPLW

7.95

-7.69

0.26
22 RPKSHPLW

7.8

-7.42

0.38
23 RRKAHPLW

8.19

-7.74

0.45
24 RRPPHPFW

5.06

-4.52

0.54
25 RRRPHPVW

7.73

-7.11

0.62
26 RRRAHPLW

8.12

-7.34

0.78
27 RRPAHPLW

8.67

-7.43

1.24
28 RRPSHPLW

8.0

-6.11

1.89
29 RRRPHPLW

8.64

-6.5

2.14
30 RRRSHPLW

8.07

-5.59

2.48

 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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