Predicted ligand sequences (modelled structure)


ADAN-name: YSC84_1OOT-19.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
G
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 2.157 ΔGbinding 0.582
TOTAL
 2.739
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.550
Van der Waals -4.644 Backbone clash 0.058
Electrostatics 0.355 Helix dipole 0.000
Solvation Polar 4.479 Water bridges -0.014
Solvation Hyd -6.708 Disulfide 0.000
VdW clashes 1.446 Electrost. Kon 0.420
Entropy sc 0.576 Part.cov.bonds 0.000
Entropy mc

4.121

 ΔGstability

26.522
       

Predicted ligand sequences for model [YSC84_1OOT-19.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).
 
  YSC84_1OOT-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 NEKRHRRHM 0.0
2 KEKRHRRHM 0.0
3 KEKKHRRHM 0.01
4 NEKKHRRHM 0.01
5 NERRHRRHM 0.06
6 KERRHRRHM 0.06
7 NERKHRRHM 0.07
8 NEKRHRRHL 0.07
9 KERKHRRHM 0.07
10 KEKRHRRHL 0.07
11 KEKKHRRHL 0.08
12 NEKRHRRHK 0.08
13 KEKRHRRHK 0.08
14 NEKKHRRHL 0.08
15 KEKKHRRHK 0.09
16 NEKKHRRHK 0.09
17 NERRHRRHL 0.13
18 KERRHRRHL 0.13
19 NERRHRRHK 0.14
20 NERKHRRHL 0.14
21 KERKHRRHL 0.14
22 KERRHRRHK 0.14
23 NERKHRRHK 0.15
24 KERKHRRHK 0.15
25 KEKMHRRHM 0.17
26 NEKMHRRHM 0.17
27 NEFRHRRHM 0.18
28 NMKRHRRHM 0.18
29 KEFRHRRHM 0.18
30 KMKRHRRHM 0.18
31 KEFKHRRHM 0.19
32 KMKKHRRHM 0.19
33 NMKKHRRHM 0.19
34 NEFKHRRHM 0.19
35 NMRRHRRHM 0.24
36 KERMHRRHM 0.24
37 NERMHRRHM 0.24
38 KMRRHRRHM 0.24
39 KEKMHRRHL 0.25
40 NMKRHRRHL 0.25
41 KMRKHRRHM 0.25
42 KMKRHRRHL 0.25
43 NEKMHRRHL 0.25
44 NMRKHRRHM 0.25
45 KEKMHRRHK 0.26
46 NEFRHRRHL 0.26
47 NMKRHRRHK 0.26
48 KEFRHRRHL 0.26
49 KMKRHRRHK 0.26
50 NEKMHRRHK 0.26
51 KEFKHRRHL 0.26
52 KMKKHRRHL 0.26
53 NMKKHRRHL 0.26
54 NEFKHRRHL 0.26
55 NEFRHRRHK 0.27
56 NEKRNRRHM 0.27
57 KEKRNRRHM 0.27
58 KEFKHRRHK 0.27
59 KEFRHRRHK 0.27
60 KMKKHRRHK 0.27
61 NMKKHRRHK 0.27
62 NEFKHRRHK 0.27
63 KEKKNRRHM 0.28
64 NEKKNRRHM 0.28
65 NMRRHRRHL 0.31
66 KERMHRRHL 0.31
67 NERMHRRHL 0.31
68 KMRRHRRHL 0.31
69 KMRKHRRHL 0.32
70 NMRRHRRHK 0.32
71 KERMHRRHK 0.32
72 NMRKHRRHL 0.32
73 NERMHRRHK 0.32
74 IEKRHRRHM 0.32
75 KMRRHRRHK 0.32
76 IEKKHRRHM 0.32
77 KMRKHRRHK 0.33
78 NMRKHRRHK 0.33
79 NERRNRRHM 0.33
80 KERRNRRHM 0.33
81 NERKNRRHM 0.34
82 NEKRNRRHL 0.34
83 KEKRNRRHL 0.34
84 KERKNRRHM 0.34
85 KMKMHRRHM 0.35
86 NEKRNRRHK 0.35
87 KEKRNRRHK 0.35
88 KEKKNRRHL 0.35
89 NEKKNRRHL 0.35
90 NMKMHRRHM 0.35
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 KERKHRRHM

4.5

-6.92

-2.42
2 NERKHRRHL

4.66

-7.07

-2.41
3 KMKRHRRHM

4.79

-6.89

-2.1
4 NERKHRRHM

4.73

-6.75

-2.02
5 NEKKHRRHK

4.58

-6.58

-2.0
6 KEFRHRRHM

4.73

-6.7

-1.97
7 KERRHRRHK

4.66

-6.47

-1.81
8 KEKMHRRHM

4.7

-6.48

-1.78
9 KEKRHRRHM

4.64

-6.13

-1.49
10 KERKHRRHL

4.51

-5.86

-1.35
11 NEKKHRRHM

6.38

-7.63

-1.25
12 KEKKHRRHK

5.11

-6.32

-1.21
13 NERKHRRHK

4.66

-5.79

-1.13
14 NERRHRRHL

4.84

-5.78

-0.94
15 KERKHRRHK

4.43

-5.16

-0.73
16 NEKMHRRHM

4.5

-5.17

-0.67
17 NEFRHRRHM

4.73

-5.38

-0.65
18 NEKKHRRHL

3.56

-4.06

-0.5
19 NMKRHRRHM

6.17

-6.66

-0.49
20 KEKRHRRHK

4.6

-5.06

-0.46
21 KEKKHRRHM

4.48

-4.82

-0.34
22 KEKKHRRHL

4.3

-4.55

-0.25
23 KERRHRRHL

4.42

-4.57

-0.15
24 KEKRHRRHL

4.61

-4.67

-0.06
25 NERRHRRHK

4.54

-4.49

0.05
26 NERRHRRHM

4.62

-4.56

0.06
27 KERRHRRHM

5.1

-5.01

0.09
28 NEKRHRRHL

4.34

-4.21

0.13
29 NEKRHRRHK

4.68

-4.32

0.36
30 NEKRHRRHM

4.72

-4.23

0.49

 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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