Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1GCQ-23.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7
poly-Ala
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 4.301 ΔGbinding -1.792
TOTAL
 2.509
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.325
Van der Waals -2.036 Backbone clash 0.000
Electrostatics -0.290 Helix dipole 0.000
Solvation Polar 2.847 Water bridges -0.020
Solvation Hyd -2.675 Disulfide 0.000
VdW clashes 0.420 Electrost. Kon -0.304
Entropy sc 0.874 Part.cov.bonds 0.000
Entropy mc

1.618

 ΔGstability

22.428
       

Predicted ligand sequences for model [HSE1_1GCQ-23.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).
 
  HSE1_1GCQ-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 KPRMPWY 0.0
2 KPRMRWY 0.01
3 KKRMPWY 0.05
4 KKRMRWY 0.06
5 KRRMPWY 0.09
6 KRRMRWY 0.1
7 RPRMPWY 0.14
8 RPRMRWY 0.15
9 KPRMPMY 0.17
10 KPRMRMY 0.18
11 KPRMPLY 0.19
12 RKRMPWY 0.19
13 RKRMRWY 0.2
14 KPRMRLY 0.2
15 KKRMPMY 0.22
16 RRRMPWY 0.23
17 KKRMRMY 0.23
18 KPRKPWY 0.23
19 RRRMRWY 0.24
20 KPRKRWY 0.24
21 KKRMPLY 0.24
22 KKRMRLY 0.25
23 KRRMPMY 0.26
24 KRRMRMY 0.27
25 KKRKPWY 0.28
26 KPRRPWY 0.28
27 KRRMPLY 0.28
28 KKRKRWY 0.29
29 KPRRRWY 0.29
30 KRRMRLY 0.29
31 RPRMPMY 0.31
32 KRRKPWY 0.32
33 RPRMRMY 0.32
34 RPRMPLY 0.33
35 KKRRPWY 0.33
36 KRRKRWY 0.33
37 RPRMRLY 0.34
38 KKRRRWY 0.34
39 KPRMFWY 0.34
40 RKRMPMY 0.36
41 RPRKPWY 0.36
42 RKRMRMY 0.37
43 KRRRPWY 0.37
44 RPRKRWY 0.38
45 KRRRRWY 0.38
46 RKRMPLY 0.38
47 KPRKPMY 0.39
48 RKRMRLY 0.39
49 KKRMFWY 0.39
50 KPRMPWF 0.4
51 RRRMPMY 0.4
52 RRRMRMY 0.41
53 KPRMRWF 0.41
54 KPRKRMY 0.41
55 KPRKPLY 0.41
56 RPRRPWY 0.42
57 RKRKPWY 0.42
58 RRRMPLY 0.42
59 RPRRRWY 0.43
60 KRRMFWY 0.43
61 KPRKRLY 0.43
62 RRRMRLY 0.43
63 RKRKRWY 0.43
64 KPRRPMY 0.45
65 KKRMPWF 0.45
66 KKRKPMY 0.45
67 RRRKPWY 0.46
68 KKRKRMY 0.46
69 KPRRRMY 0.46
70 KKRMRWF 0.46
71 RKRRPWY 0.47
72 KPRRPLY 0.47
73 RRRKRWY 0.47
74 KKRKPLY 0.47
75 RPRMFWY 0.48
76 KKRKRLY 0.48
77 RKRRRWY 0.48
78 KPRRRLY 0.48
79 KRRKPMY 0.49
80 KRRMPWF 0.49
81 KRRKRMY 0.5
82 KRRMRWF 0.5
83 KKRRPMY 0.5
84 KRRKPLY 0.51
85 KPRMFMY 0.51
86 KKRRRMY 0.51
87 RRRRPWY 0.51
88 RRRRRWY 0.52
89 KKRRPLY 0.52
90 KRRKRLY 0.52
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 KPRRPWY

3.99

-12.0

-8.01
2 RKRMPWY

4.06

-11.43

-7.37
3 RRRMPWY

4.06

-11.42

-7.36
4 KPRMPMY

3.92

-10.75

-6.83
5 RKRMRWY

4.77

-11.59

-6.82
6 KPRMPLY

3.78

-10.2

-6.42
7 KKRMPMY

3.87

-10.25

-6.38
8 KRRMRLY

3.29

-9.54

-6.25
9 KRRMRMY

4.06

-10.25

-6.19
10 RPRMRWY

4.12

-10.31

-6.19
11 KKRMRMY

4.09

-10.22

-6.13
12 KPRMRWY

4.18

-10.19

-6.01
13 KPRMRMY

3.26

-9.26

-6.0
14 KPRRRWY

4.52

-10.51

-5.99
15 KRRMPMY

3.55

-9.41

-5.86
16 KRRMRWY

4.16

-9.84

-5.68
17 KPRKPWY

3.86

-9.54

-5.68
18 KRRMPLY

4.24

-9.82

-5.58
19 RRRMRWY

4.15

-9.6

-5.45
20 RPRMPWY

3.98

-9.37

-5.39
21 KKRMPLY

3.86

-9.13

-5.27
22 KKRMRWY

4.35

-9.39

-5.04
23 KRRMPWY

4.05

-9.06

-5.01
24 KPRKRWY

4.31

-9.29

-4.98
25 KPRMPWY

4.08

-8.99

-4.91
26 KKRMRLY

4.1

-9.0

-4.9
27 KKRMPWY

4.07

-8.96

-4.89
28 KPRMRLY

4.3

-8.83

-4.53
29 KKRKPWY

4.59

-8.61

-4.02
30 KKRKRWY

4.21

-7.45

-3.24

 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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