Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1GCQ-9.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 8.422 ΔGbinding -2.733
TOTAL
 5.689
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.404
Van der Waals -3.217 Backbone clash 0.058
Electrostatics 0.007 Helix dipole 0.000
Solvation Polar 3.213 Water bridges -0.034
Solvation Hyd -4.788 Disulfide 0.000
VdW clashes 0.276 Electrost. Kon -0.015
Entropy sc 0.643 Part.cov.bonds 0.000
Entropy mc

2.053

 ΔGstability

55.980
       

Predicted ligand sequences for model [BEM1-D2_1GCQ-9.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-9.PDB  

(data)
# Predicted Sequences Value Calculate
1 YRPIPPRF 0.0
2 YRFIPPRF 0.06
3 YRWIPPRF 0.07
4 YRPMPPRF 0.07
5 YRPFPPRF 0.08
6 YRPIPFRF 0.12
7 YRFMPPRF 0.13
8 YRPIPPRM 0.14
9 YRFFPPRF 0.14
10 YRWMPPRF 0.14
11 YRWFPPRF 0.15
12 YRPIPMRF 0.15
13 YRFIPFRF 0.18
14 YRWIPFRF 0.18
15 YRPMPFRF 0.19
16 YRPFPFRF 0.2
17 YRFIPPRM 0.2
18 YRPMPPRM 0.21
19 YRPMPMRF 0.21
20 YRFIPMRF 0.21
21 YRWIPPRM 0.21
22 YRWIPMRF 0.21
23 YRPFPPRM 0.22
24 YRPFPMRF 0.23
25 YRWMPFRF 0.25
26 YRFMPFRF 0.25
27 YRPIPFRM 0.26
28 YRFFPFRF 0.26
29 YRWFPFRF 0.27
30 YRFMPPRM 0.27
31 YRWMPPRM 0.27
32 YRFMPMRF 0.28
33 YRWMPMRF 0.28
34 YRFFPPRM 0.28
35 YRFFPMRF 0.29
36 YRPIPMRM 0.29
37 YRWFPPRM 0.29
38 YRWFPMRF 0.3
39 YRFIPFRM 0.32
40 YRWIPFRM 0.32
41 YRPMPFRM 0.33
42 YRPFPFRM 0.34
43 YRWIPMRM 0.35
44 YRPMPMRM 0.35
45 YRFIPMRM 0.35
46 YRPFPMRM 0.37
47 YRWMPFRM 0.39
48 YRFMPFRM 0.39
49 YRPIFPRF 0.4
50 YRFFPFRM 0.4
51 YRWFPFRM 0.41
52 YRFMPMRM 0.42
53 YRWMPMRM 0.42
54 YRFFPMRM 0.43
55 YRPIPPRT 0.44
56 YRWFPMRM 0.44
57 RRPIPPRF 0.46
58 YRWIFPRF 0.47
59 YRFIFPRF 0.47
60 YRPMFPRF 0.47
61 YRPFFPRF 0.49
62 YRWIPPRT 0.5
63 YRFIPPRT 0.5
64 YRPMPPRT 0.51
65 YRPFPPRT 0.52
66 RRFIPPRF 0.52
67 YRPIFFRF 0.52
68 RRPMPPRF 0.53
69 RRWIPPRF 0.53
70 YRFMFPRF 0.53
71 YRPIFPRM 0.54
72 RRPFPPRF 0.54
73 YRWMFPRF 0.54
74 YRPIPFRT 0.55
75 YRFFFPRF 0.55
76 YRWFFPRF 0.55
77 YRPIFMRF 0.55
78 YRFMPPRT 0.57
79 YRWMPPRT 0.57
80 YRFIFFRF 0.58
81 YRFFPPRT 0.58
82 RRPIPFRF 0.58
83 YRPIPMRT 0.58
84 RRWMPPRF 0.59
85 YRWFPPRT 0.59
86 RRFMPPRF 0.59
87 YRWIFFRF 0.59
88 YRPMFFRF 0.59
89 YRPFFFRF 0.6
90 YRFIFPRM 0.6
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 YRPMPPRF

3.22

-11.79

-8.57
2 YRPIPPRM

2.9

-11.42

-8.52
3 YRPMPMRF

2.77

-11.2

-8.43
4 YRWMPPRF

3.22

-11.57

-8.35
5 YRFIPPRF

3.38

-11.5

-8.12
6 YRPIPPRF

3.39

-11.38

-7.99
7 YRFMPPRM

3.84

-11.78

-7.94
8 YRFMPPRF

3.45

-11.26

-7.81
9 YRPFPPRF

2.96

-10.67

-7.71
10 YRFIPPRM

4.08

-11.74

-7.66
11 YRWIPPRF

4.13

-11.52

-7.39
12 YRFIPFRF

3.74

-10.99

-7.25
13 YRPMPPRM

4.76

-11.95

-7.19
14 YRWIPFRF

3.87

-10.89

-7.02
15 YRFIPMRF

3.48

-10.45

-6.97
16 YRWMPFRF

4.23

-11.07

-6.84
17 YRFMPFRF

2.74

-9.56

-6.82
18 YRWIPPRM

2.65

-9.41

-6.76
19 YRWIPMRF

4.43

-11.16

-6.73
20 YRFFPPRF

3.33

-9.97

-6.64
21 YRPFPPRM

3.37

-10.0

-6.63
22 YRWFPPRF

4.87

-11.2

-6.33
23 YRPIPMRF

2.86

-9.16

-6.3
24 YRFFPFRF

4.57

-10.25

-5.68
25 YRPIPFRM

4.92

-10.4

-5.48
26 YRPMPFRF

4.49

-9.91

-5.42
27 YRPFPMRF

4.74

-9.21

-4.47
28 YRPIPFRF

6.14

-10.59

-4.45
29 YRWFPFRF

5.93

-10.35

-4.42
30 YRPFPFRF

5.23

-9.44

-4.21

 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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