Project name: Human IL-2 Precursor [mutate: MT105A]

Status: done

Started: 2026-02-08 08:53:22
Chain sequence(s) A: APTSSSTKKTQLQLEHLLLDLQMVILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADEKTATIVEFLNRWITFCQSIISTLT
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode Yes
Automated mutations No
Mutated residues MT105A
Energy difference between WT (input) and mutated protein (by FoldX) 0.814365 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:07:00)
[INFO]       CABS:     Running CABS flex simulation                                                (00:07:22)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:28:11)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:28:11)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:28:12)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:28:12)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:28:13)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:28:13)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:28:14)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:28:14)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:28:15)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:28:15)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:28:16)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:28:16)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:28:17)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:28:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:28:21)
Show buried residues
Minimal score value
-2.1925
Maximal score value
1.9235
Average score
-0.3329
Total score value
-44.9387
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 A A 0.0419
2 P A -0.0476
3 T A -0.1206
4 S A -0.2677
5 S A -0.2844
6 S A -0.4284
7 T A 0.0000
8 K A -2.0252
9 K A -1.8966
10 T A 0.0000
11 Q A -0.1293
12 L A 0.8463
13 Q A 0.0624
14 L A 0.0000
15 E A -1.8354
16 H A -1.2530
17 L A 0.0000
18 L A 0.7066
19 L A 1.5811
20 D A 0.1158
21 L A 0.0000
22 Q A -0.0255
23 M A 0.4732
24 V A 0.0000
25 I A 0.0000
26 L A 0.1143
27 N A -0.5169
28 G A 0.0000
29 I A 0.0000
30 N A -1.0758
31 N A -0.8621
32 Y A -0.1727
33 K A -1.9145
34 N A -1.6263
35 P A -1.1620
36 K A -1.7455
37 L A 0.0000
38 T A -0.4112
39 R A -1.8648
40 M A 0.0000
41 L A 0.2267
42 T A -0.1591
43 F A 0.1443
44 K A -1.1663
45 F A 0.0000
46 Y A 0.2814
47 M A 0.0000
48 P A 0.0000
49 K A 0.0000
50 K A -1.6940
51 A A -0.2906
52 T A 0.0000
53 E A -0.5371
54 L A 0.1628
55 K A -0.6234
56 H A 0.0000
57 L A 0.0000
58 Q A -0.3281
59 C A 0.0000
60 L A 0.0000
61 E A -0.6930
62 E A -1.2523
63 E A 0.0000
64 L A 0.0000
65 K A -0.9735
66 P A 0.0000
67 L A 0.0000
68 E A -0.5268
69 E A -1.0676
70 V A 0.0000
71 L A 0.0000
72 N A -1.2502
73 L A 0.3930
74 A A -0.0958
75 Q A -1.2191
76 S A -0.6691
77 K A -1.7987
78 N A -0.6185
79 F A 0.0000
80 H A -0.2689
81 L A 1.1305
82 R A -1.5779
83 P A 0.0000
84 R A -2.1925
85 D A -2.1066
86 L A -0.1937
87 I A 0.0000
88 S A -0.2917
89 N A -0.7908
90 I A 0.0000
91 N A 0.0063
92 V A 1.6447
93 I A 0.4161
94 V A 0.0000
95 L A 0.7365
96 E A -1.6009
97 L A 0.0000
98 K A -0.1701
99 G A -0.5379
100 S A -0.6311
101 E A -1.7806
102 T A -0.4262
103 T A 0.3373
104 F A 1.9235
105 T A 0.3594 mutated: MT105A
106 C A -0.0661
107 E A -1.3316
108 Y A 1.0135
109 A A 0.0475
110 D A -1.4700
111 E A -1.9657
112 K A -1.9784
113 T A -0.3945
114 A A 0.0000
115 T A -0.0292
116 I A 0.0000
117 V A 0.4217
118 E A -0.3145
119 F A 0.0000
120 L A 0.0000
121 N A -1.4205
122 R A -1.0219
123 W A 0.0000
124 I A 0.2710
125 T A -0.1964
126 F A 0.0000
127 C A 0.0000
128 Q A -1.2131
129 S A -0.2908
130 I A 0.0000
131 I A 0.5869
132 S A -0.1096
133 T A -0.0796
134 L A 0.1359
135 T A -0.0398
Download PDB file
View in 3Dmol

CABS-flex predictions of flexibility of input structure

In dynamic mode, A4D analysis is performed on the set of models reflecting fluctuations of the input structure (predicted by CABS-flex method, models are numbered from 0 to 11) and the input model. Their A4D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A4D score, -0.3329 in this case) with the input model (the most aggregation prone model in blue, input in red) and RMSF plot which shows the extent of residue fluctuations in Angstroms (predicted by CABS-flex).

Model
Average A4D Score
model_4 -0.3329 View CSV PDB
model_7 -0.3378 View CSV PDB
model_9 -0.3546 View CSV PDB
model_8 -0.3612 View CSV PDB
model_3 -0.3654 View CSV PDB
model_2 -0.366 View CSV PDB
CABS_average -0.3662 View CSV PDB
model_1 -0.3672 View CSV PDB
model_11 -0.3733 View CSV PDB
model_0 -0.3819 View CSV PDB
model_5 -0.3829 View CSV PDB
model_6 -0.3836 View CSV PDB
input -0.384 View CSV PDB
model_10 -0.3884 View CSV PDB