Predicted ligand sequences


ADAN-name: 1K3Q2.PDB (view again the scoring matrix)

PDB name: [1K3Q.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT S L E V p E A D A T F V Q
position 1 2 3 4 5 6 7 8 9 10 11 12 13
poly-Ala A
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    

(Help)

Intraclash 5.527 ΔGbinding 1.475
TOTAL
 7.002
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb -3.500 Torsional clash 3.786
Van der Waals -5.814 Backbone clash 0.747
Electrostatics -5.501 Helix dipole 0.000
Solvation Polar 12.100 Water bridges -0.246
Solvation Hyd -5.028 Disulfide 0.000
VdW clashes 2.878 Electrost. Kon -2.521
Entropy sc 1.955 Part.cov.bonds 0.000
Entropy mc

3.366

 ΔGstability

169.433
       

Predicted ligand sequences for template [1K3Q2.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).
 
  1K3Q2.PDB  

(data)
# Predicted Sequences Value Calculate
1 yypyDMRDsLWDy 0.0
2 yypyDMRDsPWDy 0.0
3 yypyDMRDsLWDH 0.03
4 yysyDMRDsLWDy 0.03
5 yysyDMRDsPWDy 0.03
6 yypyDMRDsPWDH 0.03
7 yypyDMRDsPWDF 0.05
8 yypyDWRDsLWDy 0.06
9 yypyDWRDsPWDy 0.06
10 yypyDMRDsLWDF 0.06
11 yysyDMRDsLWDH 0.06
12 yysyDMRDsPWDH 0.06
13 yypyDMRDsPWIy 0.07
14 yypyDMRDsIWDy 0.07
15 yypyDMRDsLWIy 0.07
16 yypyDWRDsPWDH 0.08
17 yysyDMRDsPWDF 0.08
18 yypyDMRDsPWIH 0.09
19 yypyDMRDsIWDH 0.09
20 yysyDMRDsPWIy 0.09
21 yypyDMRDsPWMy 0.09
22 yysyDWRDsPWDy 0.09
23 yypyDWRDsLWDH 0.09
24 yysyDWRDsLWDy 0.09
25 yysyDMRDsLWDF 0.09
26 yypyDMRTsPWDy 0.1
27 yypyDMRDsLWIH 0.1
28 yysyDMRDsIWDy 0.1
29 yysyDMRDsLWIy 0.1
30 yypyDIRDsLWDy 0.1
31 yypEDMRDsPWDy 0.1
32 yypyDMRDsLWMy 0.1
33 yypyDIRDsPWDy 0.1
34 yypyDMRTsLWDy 0.11
35 yysyDWRDsPWDH 0.11
36 yypyDWRDsLWDF 0.11
37 yypyDWRDsPWDF 0.11
38 yypEDMRDsLWDy 0.11
39 yypyDWRDsIWDy 0.12
40 yypyDMRDsPWIF 0.12
41 yypyDMRDsIWDF 0.12
42 yysyDMRDsPWIH 0.12
43 yypyDMRDsLWIF 0.12
44 yysyDMRDsIWDH 0.12
45 yypyDMRDsPWMH 0.12
46 yysyDMRDsLWIH 0.12
47 yypyDWRDsPWIy 0.12
48 yysyDMRDsPWMy 0.12
49 yysyDWRDsLWDH 0.12
50 yypyEMRDsPWDy 0.12
51 yypyDMRDsLWMH 0.12
52 yypyDMRTsPWDH 0.13
53 yypyDWRDsLWIy 0.13
54 yysyDMRDsLWMy 0.13
55 yypyEMRDsLWDy 0.13
56 yysEDMRDsPWDy 0.13
57 yypyDMRTsLWDH 0.13
58 yypyDIRDsLWDH 0.13
59 yypEDMRDsPWDH 0.13
60 yysyDIRDsLWDy 0.13
61 yypyDMRDsIWIy 0.13
62 yysyDIRDsPWDy 0.13
63 yysyDMRTsPWDy 0.13
64 yypyDIRDsPWDH 0.13
65 yypEDMRDsLWDH 0.13
66 yysEDMRDsLWDy 0.14
67 yysyDWRDsPWDF 0.14
68 yysyDWRDsLWDF 0.14
69 yysyDMRTsLWDy 0.14
70 yypyDWRDsIWDH 0.15
71 yypyDWRDsLWIH 0.15
72 yysyDMRDsLWMH 0.15
73 WypyDMRDsLWDy 0.15
74 WypyDMRDsPWDy 0.15
75 yysyDMRDsPWIF 0.15
76 yysyEMRDsLWDy 0.15
77 yysyDWRDsLWIy 0.15
78 yysyDMRDsIWDF 0.15
79 yypyDMRDsPWMF 0.15
80 yysyDMRDsLWIF 0.15
81 yysyDWRDsPWIy 0.15
82 yysyDMRDsPWMH 0.15
83 yysyDWRDsIWDy 0.15
84 yypyEMRDsPWDH 0.15
85 yypyDWRDsLWMy 0.15
86 yypyDWRDsPWMy 0.15
87 yypyEMRDsLWDH 0.15
88 yypyDMRDsLWMF 0.15
89 yypyDMRMsPWDy 0.15
90 yypyDWRDsPWIH 0.15
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 yypyDMRDsPWDF

2.22

-8.52

-6.3
2 yypyDMRDsPWIy

2.21

-8.5

-6.29
3 yysyDMRDsLWIy

2.24

-8.37

-6.13
4 yypyDMRDsLWDF

2.18

-8.17

-5.99
5 yypyDMRDsIWDy

2.19

-8.12

-5.93
6 yypyDMRDsPWMy

2.34

-8.22

-5.88
7 yysyDWRDsPWDy

2.0

-7.85

-5.85
8 yypyDMRDsPWDH

2.08

-7.86

-5.78
9 yysyDMRDsLWDy

2.3

-8.05

-5.75
10 yysyDMRDsLWDH

2.04

-7.71

-5.67
11 yypyDWRDsLWDy

2.89

-8.5

-5.61
12 yypyDIRDsLWDy

1.94

-7.53

-5.59
13 yysyDMRDsLWDF

2.08

-7.67

-5.59
14 yysyDMRDsPWIy

2.15

-7.7

-5.55
15 yysyDMRDsPWDH

2.72

-8.14

-5.42
16 yysyDMRDsIWDy

2.43

-7.8

-5.37
17 yysyDMRDsPWDF

2.39

-7.68

-5.29
18 yypyDMRDsIWDH

2.87

-8.13

-5.26
19 yypyDMRDsLWDy

3.08

-8.26

-5.18
20 yypyDWRDsPWDy

2.47

-7.61

-5.14
21 yypyDMRDsPWIH

3.09

-8.22

-5.13
22 yypyDMRDsLWIy

3.0

-7.93

-4.93
23 yypyDWRDsLWDH

2.03

-6.93

-4.9
24 yypyDMRDsLWDH

2.7

-7.53

-4.83
25 yysyDWRDsLWDy

2.15

-6.88

-4.73
26 yysyDMRDsPWDy

2.92

-7.54

-4.62
27 yypyDMRDsLWIH

2.61

-7.03

-4.42
28 yypyDMRDsPWDy

2.5

-6.79

-4.29
29 yypyDWRDsPWDH

3.71

-7.98

-4.27
30 yypyDMRTsPWDy

3.88

-7.03

-3.15

 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.

  Comments or questions on the site? Send a mail to adandatabase@umh.es                                                             DISCLAIMER