Predicted ligand sequences (modelled structure)


ADAN-name: NBP2_1GCQ-14.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
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 4.527 ΔGbinding -2.519
TOTAL
 2.008
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.156
Van der Waals -3.880 Backbone clash 0.139
Electrostatics 0.110 Helix dipole 0.000
Solvation Polar 3.901 Water bridges 0.000
Solvation Hyd -6.125 Disulfide 0.000
VdW clashes 0.226 Electrost. Kon 0.028
Entropy sc 0.572 Part.cov.bonds 0.000
Entropy mc

3.767

 ΔGstability

38.782
       

Predicted ligand sequences for model [NBP2_1GCQ-14.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-14.PDB  

(data)
# Predicted Sequences Value Calculate
1 IHKRIHKHR 0.0
2 IPKRIHKHR 0.01
3 IHHRIHKHR 0.03
4 IPHRIHKHR 0.04
5 RHKRIHKHR 0.05
6 RPKRIHKHR 0.06
7 RHHRIHKHR 0.07
8 RPHRIHKHR 0.08
9 IHKRRHKHR 0.11
10 IPKRRHKHR 0.12
11 IHKRIHRHR 0.12
12 IPKRIHRHR 0.12
13 IHHRRHKHR 0.13
14 IHKRIHWHR 0.14
15 IHHRIHRHR 0.14
16 IPHRRHKHR 0.14
17 IHKRVHKHR 0.14
18 IPHRIHRHR 0.15
19 IPKRIHWHR 0.15
20 IPKRVHKHR 0.15
21 RHKRIHRHR 0.16
22 IHHRIHWHR 0.16
23 RHKRRHKHR 0.16
24 RPKRIHRHR 0.17
25 IHHRVHKHR 0.17
26 IPHRIHWHR 0.17
27 RPKRRHKHR 0.17
28 IPHRVHKHR 0.18
29 IHFRIHKHR 0.18
30 RHHRRHKHR 0.18
31 RHKRIHWHR 0.18
32 RHHRIHRHR 0.19
33 RPHRRHKHR 0.19
34 IPFRIHKHR 0.19
35 RHKRVHKHR 0.19
36 RPHRIHRHR 0.2
37 MHKRIHKHR 0.2
38 RPKRVHKHR 0.2
39 RPKRIHWHR 0.2
40 MPKRIHKHR 0.21
41 RHHRVHKHR 0.21
42 RHHRIHWHR 0.21
43 IHKRRHRHR 0.22
44 RPHRIHWHR 0.22
45 RPHRVHKHR 0.22
46 MHHRIHKHR 0.23
47 RHFRIHKHR 0.23
48 IPKRRHRHR 0.23
49 RPFRIHKHR 0.24
50 IHKRRHWHR 0.24
51 MPHRIHKHR 0.24
52 IHHRRHRHR 0.25
53 IPKRRHWHR 0.25
54 IHKRVHRHR 0.26
55 IPHRRHRHR 0.26
56 IPKRVHRHR 0.27
57 IHHRRHWHR 0.27
58 RHKRRHRHR 0.27
59 IHHRVHRHR 0.28
60 RPKRRHRHR 0.28
61 IPHRRHWHR 0.28
62 IHKRVHWHR 0.28
63 IHFRRHKHR 0.29
64 IPHRVHRHR 0.29
65 IHFRIHRHR 0.29
66 IPKRVHWHR 0.29
67 RHKRRHWHR 0.29
68 IHHRVHWHR 0.3
69 RPKRRHWHR 0.3
70 IPFRRHKHR 0.3
71 IPFRIHRHR 0.3
72 RHHRRHRHR 0.3
73 RHKRVHRHR 0.3
74 RPKRVHRHR 0.31
75 IPHRVHWHR 0.31
76 MHKRRHKHR 0.31
77 RPHRRHRHR 0.31
78 MPKRRHKHR 0.32
79 IHKRIHKHM 0.32
80 IHFRVHKHR 0.32
81 IHFRIHWHR 0.32
82 RHHRRHWHR 0.32
83 MHKRIHRHR 0.32
84 IPFRIHWHR 0.33
85 RHKRVHWHR 0.33
86 RPHRRHWHR 0.33
87 IPKRIHKHM 0.33
88 IPFRVHKHR 0.33
89 MPKRIHRHR 0.33
90 RHHRVHRHR 0.33
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPKRRHKHR

1.54

-14.84

-13.3
2 RHKRIHRHR

2.09

-14.46

-12.37
3 RHHRIHKHR

3.02

-15.35

-12.33
4 RPKRIHKHR

2.27

-13.81

-11.54
5 RPHRIHKHR

3.11

-14.34

-11.23
6 IPKRIHKHR

3.23

-14.37

-11.14
7 IPHRIHRHR

2.93

-13.99

-11.06
8 RHKRRHKHR

1.87

-12.86

-10.99
9 IHKRIHRHR

2.43

-13.31

-10.88
10 IPHRRHKHR

3.01

-13.83

-10.82
11 RHKRIHKHR

2.31

-13.1

-10.79
12 IPKRIHRHR

2.23

-12.67

-10.44
13 IHHRRHKHR

1.99

-12.35

-10.36
14 IPHRVHKHR

1.93

-12.17

-10.24
15 IPHRIHKHR

3.24

-13.46

-10.22
16 RHHRRHKHR

2.71

-12.93

-10.22
17 RPKRIHRHR

1.95

-12.01

-10.06
18 IHKRIHKHR

3.13

-12.87

-9.74
19 IPKRRHKHR

2.77

-12.48

-9.71
20 IHHRVHKHR

2.76

-11.96

-9.2
21 IHHRIHRHR

2.42

-11.6

-9.18
22 IHHRIHWHR

2.48

-11.51

-9.03
23 IHFRIHKHR

4.12

-12.8

-8.68
24 IHKRVHKHR

2.91

-11.54

-8.63
25 IPKRVHKHR

3.66

-11.95

-8.29
26 IPKRIHWHR

3.02

-10.96

-7.94
27 IPHRIHWHR

2.55

-10.49

-7.94
28 IHHRIHKHR

2.32

-10.26

-7.94
29 IHKRRHKHR

4.29

-11.9

-7.61
30 IHKRIHWHR

2.49

-9.81

-7.32

 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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