Predicted ligand sequences (modelled structure)


ADAN-name: NBP2_1GCQ-21.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 10
poly-Ala
A
A
A
 A
G
G
 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 1.539 ΔGbinding -1.173
TOTAL
 0.366
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.189
Van der Waals -2.389 Backbone clash 0.114
Electrostatics 0.137 Helix dipole 0.000
Solvation Polar 2.881 Water bridges 0.128
Solvation Hyd -3.219 Disulfide 0.000
VdW clashes 0.429 Electrost. Kon 0.098
Entropy sc 0.676 Part.cov.bonds 0.000
Entropy mc

2.445

 ΔGstability

38.130
       

Predicted ligand sequences for model [NBP2_1GCQ-21.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).
 
  NBP2_1GCQ-21.PDB  

(data)
# Predicted Sequences Value Calculate
1 EWRMGRPTRR 0.0
2 EWKMGRPTRR 0.07
3 EWRLGRPTRR 0.09
4 EWRMRRPTRR 0.09
5 EWRMGRPHRR 0.09
6 EWRMGRPTMR 0.14
7 EWKLGRPTRR 0.16
8 EWKMRRPTRR 0.16
9 EWKMGRPHRR 0.16
10 EWRLGRPHRR 0.17
11 EWRLRRPTRR 0.17
12 EWRMRRPHRR 0.18
13 EWKMGRPTMR 0.21
14 EWRLGRPTMR 0.23
15 EWRMRRPTMR 0.23
16 EWRMGRPHMR 0.23
17 EWKLGRPHRR 0.25
18 EWKLRRPTRR 0.25
19 EWKMRRPHRR 0.25
20 EWRLRRPHRR 0.26
21 EWKMGRPHMR 0.3
22 EWKLGRPTMR 0.3
23 EWRMGRPRRR 0.3
24 EWKMRRPTMR 0.3
25 EWRLGRPHMR 0.32
26 EWRLRRPTMR 0.32
27 EWRMRRPHMR 0.32
28 EWKLRRPHRR 0.33
29 EWRMGRTTRR 0.34
30 EWRKGRPTRR 0.35
31 EWKMGRPRRR 0.37
32 EWKMRRPHMR 0.39
33 EWRLGRPRRR 0.39
34 EWRMRRPRRR 0.39
35 EWKLRRPTMR 0.39
36 EWKLGRPHMR 0.39
37 EWRLRRPHMR 0.41
38 EWKMGRTTRR 0.41
39 EWKKGRPTRR 0.42
40 EWRMRRTTRR 0.43
41 EWRMGRTHRR 0.43
42 EWRLGRTTRR 0.43
43 EWRMGRPRMR 0.44
44 EWRKRRPTRR 0.44
45 EWRKGRPHRR 0.44
46 EWRMGRQTRR 0.44
47 EWKLGRPRRR 0.46
48 EWKMRRPRRR 0.46
49 EWRLRRPRRR 0.47
50 EWRMGRTTMR 0.48
51 EWKLRRPHMR 0.48
52 EWKMGRTHRR 0.5
53 EWRKGRPTMR 0.5
54 EWKMRRTTRR 0.5
55 EWKLGRTTRR 0.5
56 EWKMGRPRMR 0.51
57 EWKKGRPHRR 0.51
58 EWKKRRPTRR 0.51
59 EWRLRRTTRR 0.51
60 EWRLGRTHRR 0.51
61 EWRMRRTHRR 0.52
62 EWKMGRQTRR 0.52
63 EWRMGRQHRR 0.53
64 EWRLGRPRMR 0.53
65 EWRLGRQTRR 0.53
66 EWRMRRPRMR 0.53
67 EWRKRRPHRR 0.53
68 EWRMRRQTRR 0.53
69 EWKMGRTTMR 0.55
70 EWKLRRPRRR 0.55
71 EWRMRRTTMR 0.57
72 EWKKGRPTMR 0.57
73 EWRLGRTTMR 0.57
74 EWRMGRTHMR 0.57
75 EWKLRRTTRR 0.58
76 EWRKGRPHMR 0.58
77 EWRKRRPTMR 0.58
78 EWKLGRTHRR 0.58
79 EWRMGRQTMR 0.59
80 EWKMRRTHRR 0.59
81 EWKLGRQTRR 0.6
82 EWKMRRPRMR 0.6
83 EWKKRRPHRR 0.6
84 EWKMGRQHRR 0.6
85 EWKMRRQTRR 0.6
86 EWKLGRPRMR 0.6
87 EWRLRRTHRR 0.6
88 EWRLRRPRMR 0.62
89 EWRLRRQTRR 0.62
90 EWRMRRQHRR 0.62
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 EWKMGRPTMR

3.58

-8.75

-5.17
2 EWRLGRPTMR

4.3

-8.77

-4.47
3 EWRMGRPTRR

4.65

-9.04

-4.39
4 EWRKGRPTRR

5.12

-9.46

-4.34
5 EWKLGRPTRR

5.94

-10.26

-4.32
6 EWRMGRPTMR

4.83

-8.99

-4.16
7 EWKMRRPTRR

7.33

-11.29

-3.96
8 EWRMGRPRRR

3.87

-7.8

-3.93
9 EWRMGRPHMR

4.5

-8.31

-3.81
10 EWRLGRPTRR

6.3

-10.08

-3.78
11 EWRLRRPTMR

5.96

-9.71

-3.75
12 EWRMRRPTRR

6.92

-10.65

-3.73
13 EWRMRRPTMR

5.86

-9.4

-3.54
14 EWKMRRPHRR

7.77

-11.17

-3.4
15 EWRLGRPHMR

4.95

-8.31

-3.36
16 EWKMGRPHMR

4.8

-8.14

-3.34
17 EWRMRRPHMR

6.21

-9.43

-3.22
18 EWKMGRPHRR

6.37

-9.51

-3.14
19 EWRMGRTTRR

4.15

-7.14

-2.99
20 EWRLGRPHRR

6.47

-9.42

-2.95
21 EWKMGRPTRR

5.07

-8.01

-2.94
22 EWKLGRPTMR

5.81

-8.41

-2.6
23 EWKMRRPTMR

5.17

-7.72

-2.55
24 EWKLRRPTRR

6.99

-9.08

-2.09
25 EWRMRRPHRR

7.95

-10.03

-2.08
26 EWKLGRPHRR

6.92

-8.95

-2.03
27 EWRMGRPHRR

6.04

-7.95

-1.91
28 EWRLRRPTRR

8.16

-9.92

-1.76
29 EWRLRRPHRR

8.03

-9.46

-1.43
30 EWKLRRPHRR

8.26

-9.67

-1.41

 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