Predicted ligand sequences


ADAN-name: 2C3I2.PDB (view again the scoring matrix)

PDB name: [2C3I.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT K R R R H P S G
position 1 2 3 4 5 6 7 8
poly-Ala A
A
 A
A
A
 A
A
G

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 2.056 ΔGbinding -24.799
TOTAL
 -22.743
Backbone Hb -2.375 Cis_bond 0.000
Sidechain Hb -8.438 Torsional clash 0.339
Van der Waals -10.189 Backbone clash 0.047
Electrostatics -15.688 Helix dipole -0.017
Solvation Polar 19.730 Water bridges -0.251
Solvation Hyd -9.651 Disulfide 0.000
VdW clashes 0.292 Electrost. Kon -8.561
Entropy sc 7.038 Part.cov.bonds 0.000
Entropy mc

2.972

 ΔGstability

-56.472
       

Predicted ligand sequences for template [2C3I2.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).
 
  2C3I2.PDB  

(data)
# Predicted Sequences Value Calculate
1 yRSRFRRR 0.0
2 yRSRFERR 0.03
3 yRRRFRRR 0.04
4 yRRRFERR 0.08
5 yRHRFRRR 0.14
6 yRHRFERR 0.17
7 RRSRFRRR 0.2
8 RRSRFERR 0.24
9 RRRRFRRR 0.25
10 yRMRFRRR 0.27
11 yRSRWRRR 0.28
12 RRRRFERR 0.28
13 yRMRFERR 0.31
14 yRSRWERR 0.31
15 yRRRWRRR 0.32
16 yRFRFRRR 0.33
17 RRHRFRRR 0.34
18 yRRRWERR 0.35
19 yRFRFERR 0.36
20 RRHRFERR 0.37
21 yRHRWRRR 0.41
22 yRHRWERR 0.45
23 WRSRFRRR 0.46
24 RRSRWRRR 0.48
25 RRMRFRRR 0.48
26 WRSRFERR 0.5
27 RRSRWERR 0.51
28 RRMRFERR 0.51
29 WRRRFRRR 0.51
30 RRRRWRRR 0.52
31 RRFRFRRR 0.53
32 WRRRFERR 0.54
33 RRRRWERR 0.55
34 yRMRWRRR 0.55
35 RRFRFERR 0.56
36 yRMRWERR 0.58
37 yRFRWRRR 0.6
38 WRHRFRRR 0.6
39 RRHRWRRR 0.62
40 yRFRWERR 0.63
41 WRHRFERR 0.64
42 RRHRWERR 0.65
43 yRSRFPRR 0.66
44 yRRRFPRR 0.71
45 WRMRFRRR 0.74
46 WRSRWRRR 0.74
47 RRMRWRRR 0.75
48 WRMRFERR 0.77
49 WRSRWERR 0.77
50 WRRRWRRR 0.78
51 RRMRWERR 0.78
52 WRFRFRRR 0.79
53 RRFRWRRR 0.8
54 yRHRFPRR 0.8
55 WRRRWERR 0.81
56 WRFRFERR 0.82
57 RRFRWERR 0.84
58 RRSRFPRR 0.87
59 WRHRWRRR 0.88
60 WRHRWERR 0.91
61 RRRRFPRR 0.91
62 yRMRFPRR 0.94
63 yRSRWPRR 0.94
64 yRRRWPRR 0.98
65 yRFRFPRR 0.99
66 WRMRWRRR 1.01
67 RRHRFPRR 1.01
68 WRMRWERR 1.04
69 WRFRWRRR 1.06
70 yRHRWPRR 1.08
71 WRFRWERR 1.1
72 WRSRFPRR 1.13
73 RRMRFPRR 1.14
74 RRSRWPRR 1.14
75 WRRRFPRR 1.17
76 RRRRWPRR 1.18
77 RRFRFPRR 1.19
78 yRMRWPRR 1.21
79 yRFRWPRR 1.27
80 WRHRFPRR 1.27
81 RRHRWPRR 1.28
82 WRSRWPRR 1.4
83 WRMRFPRR 1.4
84 RRMRWPRR 1.41
85 WRRRWPRR 1.45
86 WRFRFPRR 1.45
87 RRFRWPRR 1.47
88 WRHRWPRR 1.54
89 WRMRWPRR 1.68
90 WRFRWPRR 1.73
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 yRRRWRRR

2.73

-29.79

-27.06
2 RRRRWRRR

2.95

-29.98

-27.03
3 yRRRFRRR

2.79

-29.8

-27.01
4 yRHRFRRR

2.6

-29.2

-26.6
5 yRHRWRRR

3.01

-29.03

-26.02
6 RRHRFRRR

2.81

-28.74

-25.93
7 RRSRFERR

2.74

-28.43

-25.69
8 yRHRWERR

2.86

-28.52

-25.66
9 WRRRFRRR

2.69

-28.26

-25.57
10 yRSRFRRR

2.64

-27.96

-25.32
11 RRSRFRRR

2.81

-28.11

-25.3
12 yRRRFERR

2.72

-28.02

-25.3
13 yRFRFRRR

3.88

-29.05

-25.17
14 RRRRFRRR

3.16

-28.01

-24.85
15 RRRRFERR

2.51

-27.23

-24.72
16 RRMRFRRR

3.03

-27.54

-24.51
17 WRSRFRRR

2.6

-26.92

-24.32
18 yRHRFERR

2.54

-26.41

-23.87
19 yRSRFERR

2.5

-26.21

-23.71
20 yRMRFERR

2.99

-26.62

-23.63
21 yRSRWRRR

2.53

-26.06

-23.53
22 RRSRWRRR

2.87

-26.36

-23.49
23 WRSRFERR

2.82

-26.2

-23.38
24 yRSRWERR

2.5

-25.69

-23.19
25 RRHRFERR

2.54

-25.68

-23.14
26 yRRRWERR

3.12

-25.76

-22.64
27 yRFRFERR

2.74

-25.34

-22.6
28 yRMRFRRR

3.23

-25.6

-22.37
29 RRMRFERR

3.01

-24.02

-21.01
30 RRSRWERR

2.97

-23.19

-20.22

 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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