Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKB-20.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
G
 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 5.057 ΔGbinding -3.594
TOTAL
 1.463
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.207
Van der Waals -4.358 Backbone clash 0.066
Electrostatics 0.209 Helix dipole 0.000
Solvation Polar 4.235 Water bridges 0.000
Solvation Hyd -6.509 Disulfide 0.000
VdW clashes 0.630 Electrost. Kon 0.134
Entropy sc 0.828 Part.cov.bonds 0.000
Entropy mc

3.580

 ΔGstability

33.739
       

Predicted ligand sequences for model [PIN3_1CKB-20.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).
 
  PIN3_1CKB-20.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPPFRGFWM 0.0
2 RPRFRGFWM 0.1
3 RPPFRGWWM 0.1
4 RPKFRGFWM 0.14
5 RRPFRGFWM 0.14
6 RPRFRGWWM 0.2
7 RRPFRGWWM 0.24
8 RRRFRGFWM 0.24
9 RPKFRGWWM 0.24
10 RRKFRGFWM 0.28
11 RPPMRGFWM 0.3
12 RPPFRGRWM 0.3
13 RTPFRGFWM 0.33
14 RRRFRGWWM 0.34
15 RRKFRGWWM 0.38
16 RPRFRGRWM 0.4
17 RPPMRGWWM 0.4
18 RPRMRGFWM 0.41
19 RTPFRGWWM 0.43
20 RTRFRGFWM 0.43
21 RPKMRGFWM 0.44
22 RPKFRGRWM 0.44
23 RRPFRGRWM 0.44
24 RRPMRGFWM 0.45
25 RTKFRGFWM 0.47
26 RPPFTGFWM 0.48
27 RPPFRGFWF 0.5
28 RPRMRGWWM 0.5
29 RTRFRGWWM 0.53
30 RPKMRGWWM 0.54
31 RRRFRGRWM 0.54
32 RRRMRGFWM 0.55
33 RRPMRGWWM 0.55
34 RTKFRGWWM 0.57
35 RRKFRGRWM 0.58
36 RPRFTGFWM 0.58
37 RPPFTGWWM 0.58
38 RRKMRGFWM 0.59
39 RPRFRGFWF 0.6
40 RPPFRGWWF 0.6
41 RPPMRGRWM 0.6
42 RRPFTGFWM 0.62
43 RPKFTGFWM 0.62
44 RTPFRGRWM 0.63
45 RTPMRGFWM 0.64
46 RPKFRGFWF 0.64
47 RRPFRGFWF 0.64
48 RRRMRGWWM 0.65
49 RPRFTGWWM 0.68
50 RRKMRGWWM 0.69
51 RPRFRGWWF 0.7
52 RPRMRGRWM 0.7
53 RPKFTGWWM 0.72
54 RRPFTGWWM 0.72
55 RRRFTGFWM 0.72
56 RTRFRGRWM 0.73
57 RTPMRGWWM 0.73
58 RTRMRGFWM 0.74
59 RRPFRGWWF 0.74
60 RPKMRGRWM 0.74
61 RPKFRGWWF 0.74
62 RRRFRGFWF 0.74
63 RRPMRGRWM 0.74
64 RRKFTGFWM 0.76
65 RTKFRGRWM 0.77
66 RPPFTGRWM 0.78
67 RRKFRGFWF 0.78
68 RTKMRGFWM 0.78
69 RPPMTGFWM 0.79
70 RPPMRGFWF 0.8
71 RPPFRGRWF 0.8
72 RTPFTGFWM 0.81
73 RRRFTGWWM 0.82
74 RTPFRGFWF 0.83
75 RTRMRGWWM 0.83
76 RRRMRGRWM 0.84
77 RRRFRGWWF 0.84
78 RRKFTGWWM 0.86
79 RTKMRGWWM 0.87
80 RPRFTGRWM 0.88
81 RRKFRGWWF 0.88
82 RRKMRGRWM 0.88
83 RPPMTGWWM 0.89
84 RPRMTGFWM 0.89
85 RPRFRGRWF 0.9
86 RPPMRGWWF 0.9
87 RTRFTGFWM 0.91
88 RTPFTGWWM 0.91
89 RPRMRGFWF 0.91
90 RPKFTGRWM 0.92
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPRFRGRWM

3.82

-13.7

-9.88
2 RPPMRGWWM

3.22

-12.9

-9.68
3 RPPFRGRWM

3.74

-13.1

-9.36
4 RPRMRGFWM

3.65

-12.95

-9.3
5 RPKMRGFWM

3.59

-12.45

-8.86
6 RPRMRGWWM

3.71

-12.46

-8.75
7 RPPMRGFWM

3.68

-11.85

-8.17
8 RTPFRGWWM

4.36

-12.53

-8.17
9 RPPFRGFWM

3.7

-11.74

-8.04
10 RPKMRGWWM

3.46

-11.01

-7.55
11 RRPMRGFWM

3.86

-11.24

-7.38
12 RPKFRGRWM

4.93

-12.24

-7.31
13 RPPFRGFWF

5.21

-12.43

-7.22
14 RPRFRGWWM

3.39

-10.59

-7.2
15 RRRFRGFWM

4.63

-11.01

-6.38
16 RRRFRGWWM

5.04

-11.36

-6.32
17 RTPFRGFWM

4.67

-10.81

-6.14
18 RRPFRGRWM

5.04

-10.94

-5.9
19 RPPFRGWWM

3.3

-9.17

-5.87
20 RPKFRGFWM

4.31

-10.12

-5.81
21 RTKFRGFWM

3.97

-9.58

-5.61
22 RRKFRGWWM

5.45

-11.02

-5.57
23 RPRFRGFWM

4.43

-9.85

-5.42
24 RTRFRGFWM

5.04

-9.53

-4.49
25 RRKFRGFWM

5.06

-9.28

-4.22
26 RPPFTGFWM

4.41

-7.97

-3.56
27 RRPFRGFWM

5.22

-8.49

-3.27
28 RPKFRGWWM

7.55

-8.67

-1.12
29 RTRFRGWWM

7.47

-7.44

0.03
30 RRPFRGWWM

8.34

-8.24

0.1

 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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