Aggrescan3D: insulin aggregation

Project name: insulin aggregation

Status: done

submitted: 2018-12-03 06:25:17, status changed: 2018-12-03 07:36:38

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Chain sequence(s)	A: GIVEQCCTSICSLYQLENYCN
Distance of aggregation	5 Å
Dynamic mode	Yes

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Minimal score value: -1.9491
Maximal score value: 2.0539
Average score: 0.2558
Total score value: 5.3719

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
residue index	residue name	chain	Aggrescan3D score	mutation
1	G	A	-0.3583
2	I	A	1.7409
3	V	A	1.7242
4	E	A	-1.6490
5	Q	A	-0.8004
6	C	A	0.2574
7	C	A	0.7623
8	T	A	-0.0254
9	S	A	0.2308
10	I	A	2.0539
11	C	A	0.8186
12	S	A	0.2864
13	L	A	1.7820
14	Y	A	1.5234
15	Q	A	-0.2770
16	L	A	-0.1641
17	E	A	-1.9491
18	N	A	-1.3140
19	Y	A	1.2558
20	C	A	0.7186
21	N	A	-1.2451

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Above is the comparison between the input structure and the most aggregation prone model (predicted in the flexibility simulations, download both models in the PDB file format , download table with rmsd values ). The picture presents the most aggregation prone model (in blue) superimposed on the input structure (in red). The plot shows rmsd profile (distances between residues of the superimposed structures).

Dynamic mode uses CABS-flex simulations of protein structure fluctuations. The structure fluctuations may have impact on the size and extent of aggregation "hot-spots" on the protein surface. The dynamic mode uses the following pipeline: (1) based on the input structure, CABS-flex predicts a set of different models reflecting protein dynamics in solution; (2) for each of these models A3D score is calculated; (3) finally, the most aggregation prone model (the model with the highest A3D score, 0.2558 in this case) is selected and presented in A3D results.