Predicted ligand sequences (modelled structure)


ADAN-name: YSC84_1OOT-11.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7
poly-Ala 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 0.481 ΔGbinding -1.850
TOTAL
 -1.369
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.694
Van der Waals -3.070 Backbone clash 0.077
Electrostatics 0.246 Helix dipole 0.000
Solvation Polar 2.971 Water bridges -0.009
Solvation Hyd -4.287 Disulfide 0.000
VdW clashes 0.068 Electrost. Kon 0.290
Entropy sc 0.484 Part.cov.bonds 0.000
Entropy mc

2.038

 ΔGstability

17.764
       

Predicted ligand sequences for model [YSC84_1OOT-11.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).
 
  YSC84_1OOT-11.PDB  

(data)
# Predicted Sequences Value Calculate
1 MPPRPPW 0.0
2 MPPKPPW 0.02
3 RPPRPPW 0.05
4 RPPKPPW 0.07
5 MWPRPPW 0.14
6 MPPRPSW 0.15
7 MWPKPPW 0.16
8 MPPKPSW 0.17
9 RWPRPPW 0.19
10 MPPRPCW 0.19
11 MRPRPPW 0.2
12 RPPRPSW 0.2
13 MPPKPCW 0.21
14 RWPKPPW 0.21
15 IPPRPPW 0.21
16 MRPKPPW 0.22
17 RPPKPSW 0.22
18 IPPKPPW 0.23
19 MPPRMPW 0.24
20 RPPRPCW 0.24
21 RRPRPPW 0.25
22 RPPKPCW 0.26
23 MPPKMPW 0.26
24 RRPKPPW 0.27
25 MPRRPPW 0.28
26 MWPRPSW 0.29
27 RPPRMPW 0.29
28 RPPKMPW 0.3
29 MPRKPPW 0.3
30 MWPKPSW 0.31
31 RPRRPPW 0.33
32 RWPRPSW 0.34
33 MWPRPCW 0.34
34 MPPMPPW 0.35
35 MRPRPSW 0.35
36 RPRKPPW 0.35
37 MWPKPCW 0.35
38 IWPRPPW 0.36
39 RWPKPSW 0.36
40 MRPKPSW 0.37
41 IPPRPSW 0.37
42 MPKRPPW 0.37
43 IWPKPPW 0.38
44 MWPRMPW 0.38
45 MPKKPPW 0.38
46 IPPKPSW 0.38
47 RWPRPCW 0.39
48 MPPRMSW 0.39
49 MRPRPCW 0.4
50 MWPKMPW 0.4
51 RPPMPPW 0.4
52 MPPKMSW 0.41
53 RWPKPCW 0.41
54 RRPRPSW 0.41
55 IPPRPCW 0.41
56 RRPKPSW 0.42
57 IRPRPPW 0.42
58 MRPKPCW 0.42
59 RPKRPPW 0.42
60 MWRRPPW 0.43
61 IPPKPCW 0.43
62 MPPRMCW 0.43
63 RWPRMPW 0.43
64 RPKKPPW 0.43
65 MRPRMPW 0.44
66 RPPRMSW 0.44
67 IRPKPPW 0.44
68 MWRKPPW 0.44
69 MPRRPSW 0.44
70 RRPRPCW 0.45
71 IPPRMPW 0.45
72 MPRKPSW 0.45
73 RWPKMPW 0.45
74 MPPKMCW 0.45
75 RPPKMSW 0.46
76 MRPKMPW 0.46
77 RRPKPCW 0.47
78 IPPKMPW 0.47
79 RPPRMCW 0.48
80 MPRRPCW 0.48
81 RWRRPPW 0.48
82 RPRRPSW 0.49
83 MRRRPPW 0.49
84 MWPMPPW 0.49
85 RWRKPPW 0.49
86 RRPRMPW 0.49
87 MPPMPSW 0.5
88 IPRRPPW 0.5
89 RPPKMCW 0.5
90 RPRKPSW 0.5
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MPPRPPW

0.84

-7.28

-6.44
2 MPPKPPW

0.92

-7.34

-6.42
3 MPPKPCW

0.94

-7.27

-6.33
4 MPPRPSW

0.95

-7.27

-6.32
5 MPPRPCW

1.02

-7.3

-6.28
6 MPPKPSW

0.97

-7.23

-6.26
7 MPRRPPW

1.0

-7.16

-6.16
8 MPRKPPW

0.83

-6.86

-6.03
9 MRPKPPW

1.15

-7.06

-5.91
10 RPPKPPW

1.3

-7.04

-5.74
11 RPPRPSW

1.61

-7.25

-5.64
12 RRPKPPW

1.18

-6.75

-5.57
13 MPPKMPW

1.44

-6.85

-5.41
14 MPPRMPW

1.68

-7.04

-5.36
15 RPPRPPW

1.69

-7.0

-5.31
16 RPPKPSW

0.99

-6.3

-5.31
17 MWPKPPW

1.29

-6.55

-5.26
18 RPPRPCW

1.27

-6.52

-5.25
19 MRPRPPW

1.39

-6.61

-5.22
20 RRPRPPW

1.57

-6.79

-5.22
21 RPPKPCW

1.16

-6.37

-5.21
22 RPPRMPW

1.26

-6.4

-5.14
23 RPPKMPW

1.73

-6.79

-5.06
24 MWPKPSW

1.09

-5.87

-4.78
25 MWPRPPW

1.27

-5.94

-4.67
26 IPPKPPW

1.56

-5.72

-4.16
27 RWPRPPW

1.83

-5.57

-3.74
28 IPPRPPW

1.6

-5.3

-3.7
29 MWPRPSW

1.33

-5.0

-3.67
30 RWPKPPW

1.15

-4.75

-3.6

 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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