Predicted ligand sequences


ADAN-name: 1SHC2.PDB (view again the scoring matrix)

PDB name: [1SHC.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT H I I E N P Q y F S D A
position 1 2 3 4 5 6 7 8 9 10 11 12
poly-Ala A A
A
A
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 27.268 ΔGbinding 5.039
TOTAL
 32.307
Backbone Hb -4.463 Cis_bond 0.000
Sidechain Hb -5.375 Torsional clash 2.553
Van der Waals -17.312 Backbone clash 1.539
Electrostatics -1.854 Helix dipole 0.013
Solvation Polar 18.576 Water bridges -0.427
Solvation Hyd -25.358 Disulfide 0.000
VdW clashes 23.833 Electrost. Kon -1.925
Entropy sc 7.084 Part.cov.bonds 0.000
Entropy mc

9.693

 ΔGstability

439.745
       

Predicted ligand sequences for template [1SHC2.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).
 
  1SHC2.PDB  

(data)
# Predicted Sequences Value Calculate
1 YINMGFRGWCNF 0.0
2 YINMGFRGWCHF 0.06
3 QINMGFRGWCNF 0.1
4 IINMGFRGWCNF 0.1
5 YINMGFRGWWNF 0.12
6 YICMGFRGWCNF 0.13
7 YINMGFRGFCNF 0.15
8 QINMGFRGWCHF 0.16
9 IINMGFRGWCHF 0.16
10 YINMGFRGWCQF 0.17
11 YINMGFRGWWHF 0.18
12 YICMGFRGWCHF 0.19
13 YINMGFRGWCNW 0.2
14 YINMGFRGFCHF 0.21
15 IINMGFRGWWNF 0.22
16 IICMGFRGWCNF 0.22
17 QINMGFRGWWNF 0.22
18 QICMGFRGWCNF 0.23
19 YINMGFRGWDNF 0.23
20 YICMGFRGWWNF 0.25
21 IINMGFRGFCNF 0.25
22 QINMGFRGFCNF 0.26
23 YINMGFRGWCHW 0.26
24 YINMGFRGFWNF 0.27
25 IINMGFRGWCQF 0.27
26 IINMGFRGWWHF 0.28
27 QINMGFRGWCQF 0.28
28 YICMGFRGFCNF 0.28
29 YINMGFRGWWQF 0.29
30 IICMGFRGWCHF 0.29
31 QICMGFRGWCHF 0.29
32 QINMGFRGWWHF 0.29
33 QINMGFRGWCNW 0.3
34 YICMGFRGWCQF 0.3
35 IINMGFRGWCNW 0.3
36 YINMGFRGWDHF 0.3
37 YICMGFRGWWHF 0.31
38 IINMGFRGFCHF 0.31
39 QINMGFRGFCHF 0.32
40 YICMGFRGWCNW 0.32
41 YINMGFRGWWNW 0.32
42 YINMGFRGFCQF 0.33
43 IINMGFRGWDNF 0.33
44 YINMGFRGFWHF 0.33
45 IICMGFRGWWNF 0.34
46 QINMGFRGWDNF 0.34
47 YICMGFRGFCHF 0.34
48 YINMGFGGWCNF 0.35
49 YINMGFRGFCNW 0.35
50 QICMGFRGWWNF 0.35
51 YICMGFRGWDNF 0.36
52 QINMGFRGWCHW 0.36
53 IINMGFRGWCHW 0.36
54 YENMGFRGWCNF 0.37
55 YINMGFRGWCQW 0.37
56 IINMGFRGFWNF 0.37
57 IICMGFRGFCNF 0.38
58 QICMGFRGFCNF 0.38
59 QINMGFRGFWNF 0.38
60 YINMGFRGWWHW 0.38
61 IINMGFRGWWQF 0.39
62 YINMGFRGFDNF 0.39
63 YICMGFRGWCHW 0.39
64 IINMGFRGWDHF 0.39
65 QINMGFRGWDHF 0.4
66 QINMGFRGWWQF 0.4
67 QICMGFRGWCQF 0.4
68 YICMGFRGFWNF 0.4
69 IICMGFRGWCQF 0.4
70 YINMGFRGWDQF 0.41
71 YINMGFGGWCHF 0.41
72 YINMGFRGFCHW 0.41
73 QICMGFRGWWHF 0.41
74 IICMGFRGWWHF 0.41
75 YICMGFRGWDHF 0.42
76 IINMGFRGWWNW 0.42
77 IICMGFRGWCNW 0.42
78 IINMGFRGFCQF 0.42
79 YICMGFRGWWQF 0.42
80 QINMGFRGWWNW 0.42
81 QICMGFRGWCNW 0.43
82 QINMGFRGFCQF 0.43
83 IINMGFRGFWHF 0.43
84 YINMGFRGWDNW 0.43
85 YENMGFRGWCHF 0.43
86 QICMGFRGFCHF 0.44
87 QINMGFRGFWHF 0.44
88 YKNMGFRGWCNF 0.44
89 IICMGFRGFCHF 0.44
90 QINMGFRGFCNW 0.45
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 QINMGFRGFCNF

13.02

-17.8

-4.78
2 IINMGFRGFCNF

13.27

-18.01

-4.74
3 QINMGFRGWCQF

12.6

-16.31

-3.71
4 YINMGFRGFCHF

12.86

-15.65

-2.79
5 YINMGFRGWCNF

13.56

-16.29

-2.73
6 IICMGFRGWCNF

12.84

-15.31

-2.47
7 YICMGFRGWCHF

12.75

-15.15

-2.4
8 YINMGFRGFCNF

12.8

-15.15

-2.35
9 QINMGFRGWCHF

12.57

-14.91

-2.34
10 YINMGFRGWCQF

13.03

-15.33

-2.3
11 YINMGFRGWCHW

12.69

-14.92

-2.23
12 YICMGFRGWCNF

12.92

-15.08

-2.16
13 IINMGFRGWCHF

12.76

-14.91

-2.15
14 YINMGFRGWWQF

12.73

-14.85

-2.12
15 IICMGFRGWCHF

12.88

-14.97

-2.09
16 YINMGFRGWCNW

12.85

-14.86

-2.01
17 QINMGFRGWWNF

13.01

-15.01

-2.0
18 YINMGFRGFWNF

12.81

-14.8

-1.99
19 QICMGFRGWCNF

14.62

-16.52

-1.9
20 YINMGFRGWDNF

15.43

-16.97

-1.54
21 IINMGFRGWCNF

14.75

-16.25

-1.5
22 YICMGFRGWWNF

12.74

-14.1

-1.36
23 QINMGFRGWCNF

12.94

-13.99

-1.05
24 YINMGFRGWCHF

13.25

-14.25

-1.0
25 IINMGFRGWCQF

14.36

-14.85

-0.49
26 IINMGFRGWWNF

14.42

-14.57

-0.15
27 YICMGFRGFCNF

13.11

-13.25

-0.14
28 IINMGFRGWWHF

14.84

-14.36

0.48
29 YINMGFRGWWHF

15.41

-14.65

0.76
30 YINMGFRGWWNF

15.63

-14.67

0.96

 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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