Predicted ligand sequences


ADAN-name: 1SHA2.PDB (view again the scoring matrix)

PDB name: [1SHA.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT y V P M L
position 1 2 3 4 5
poly-Ala
y
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 2.415 ΔGbinding -9.000
TOTAL
 -6.585
Backbone Hb -3.400 Cis_bond 0.000
Sidechain Hb -6.130 Torsional clash 0.170
Van der Waals -8.190 Backbone clash 0.990
Electrostatics -4.480 Helix dipole -0.230
Solvation Polar 16.620 Water bridges -0.560
Solvation Hyd -9.050 Disulfide 0.000
VdW clashes 0.500 Electrost. Kon -1.560
Entropy sc 4.720 Part.cov.bonds 0.000
Entropy mc

2.570

 ΔGstability

28.490
       

Predicted ligand sequences for template [1SHA2.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).
 
  1SHA2.PDB  

(data)
# Predicted Sequences Value Calculate
1 yEyMP 0.0
2 yEyMG 0.02
3 yEyMs 0.32
4 yEyMA 0.35
5 yMyMP 0.4
6 yEyME 0.41
7 yMyMG 0.42
8 yEEMP 0.48
9 yEEMG 0.5
10 yEsMP 0.62
11 yEsMG 0.64
12 yEDMP 0.65
13 yEDMG 0.67
14 yEyKP 0.69
15 yEpMP 0.69
16 yEyKG 0.71
17 yEpMG 0.71
18 yMyMs 0.72
19 yMyMA 0.76
20 yEEMs 0.8
21 yMyME 0.81
22 yEEMA 0.83
23 yMEMP 0.88
24 yEEME 0.89
25 yMEMG 0.9
26 yEsMs 0.94
27 yEDMs 0.97
28 yEsMA 0.97
29 yEDMA 1.0
30 yEyKs 1.01
31 yEpMs 1.02
32 yMsMP 1.02
33 yEsME 1.03
34 yMsMG 1.04
35 yMDMP 1.05
36 yEyKA 1.05
37 yEpMA 1.05
38 yEDME 1.06
39 yMDMG 1.07
40 yMpMP 1.09
41 yMyKP 1.09
42 yEyKE 1.11
43 yMpMG 1.11
44 yEpME 1.11
45 yMyKG 1.11
46 yEEKP 1.17
47 yEEKG 1.19
48 yMEMs 1.2
49 yMEMA 1.23
50 yMEME 1.29
51 yEsKP 1.31
52 yEsKG 1.33
53 yEDKP 1.34
54 yMsMs 1.34
55 yEDKG 1.36
56 yMDMs 1.37
57 yMsMA 1.38
58 yEpKP 1.38
59 yEpKG 1.4
60 yMDMA 1.41
61 yMpMs 1.42
62 yMyKs 1.42
63 yMsME 1.43
64 yMpMA 1.45
65 yMyKA 1.45
66 yMDME 1.47
67 yEEKs 1.49
68 yMpME 1.51
69 yMyKE 1.51
70 yEEKA 1.53
71 yMEKP 1.57
72 yMEKG 1.59
73 yEEKE 1.59
74 yEsKs 1.63
75 yEDKs 1.67
76 yEsKA 1.67
77 yEDKA 1.7
78 yMsKP 1.71
79 yEpKs 1.71
80 yMsKG 1.73
81 yEsKE 1.73
82 yMDKP 1.74
83 yEpKA 1.74
84 yEDKE 1.76
85 yMDKG 1.76
86 yMpKP 1.79
87 yEpKE 1.8
88 yMpKG 1.81
89 yMEKs 1.9
90 yMEKA 1.93
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 yEDMP

1.7

-11.25

-9.55
2 yEyMA

2.37

-11.83

-9.46
3 yEsMP

2.16

-11.58

-9.42
4 yEyMs

2.41

-11.73

-9.32
5 yEpMP

2.24

-11.44

-9.2
6 yMyMs

3.35

-12.51

-9.16
7 yEsMG

2.23

-11.28

-9.05
8 yEpMG

2.18

-11.21

-9.03
9 yEEMP

2.12

-11.15

-9.03
10 yMyME

2.23

-11.13

-8.9
11 yEDMs

2.39

-11.2

-8.81
12 yEyME

2.57

-11.36

-8.79
13 yEEMA

2.24

-11.0

-8.76
14 yEEME

2.23

-10.95

-8.72
15 yEDMA

2.32

-10.95

-8.63
16 yEEMG

2.95

-11.53

-8.58
17 yEEMs

2.35

-10.89

-8.54
18 yMyMP

3.25

-11.72

-8.47
19 yEyMG

2.54

-11.0

-8.46
20 yMyMG

2.89

-11.26

-8.37
21 yMEMG

2.87

-11.2

-8.33
22 yMEMP

2.88

-11.12

-8.24
23 yMyMA

3.22

-11.24

-8.02
24 yEsMs

3.51

-11.52

-8.01
25 yEsMA

3.12

-10.75

-7.63
26 yEyMP

3.36

-10.75

-7.39
27 yEDMG

2.85

-10.21

-7.36
28 yEyKG

2.45

-9.57

-7.12
29 yEyKP

1.9

-8.39

-6.49
30 yEyKs

3.62

-9.73

-6.11

 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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