Aggrescan3D: insulin chain B

Project name: insulin chain B

Status: done

submitted: 2018-12-03 09:21:29, status changed: 2018-12-03 10:53:19

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Chain sequence(s)	B: FVNQHLCGSHLVEALYLVCGERGFFYTPKA
Distance of aggregation	5 Å
Dynamic mode	Yes

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Minimal score value: -2.2569
Maximal score value: 2.381
Average score: 0.2325
Total score value: 6.9759

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	F	B	2.2639
2	V	B	1.8877
3	N	B	-1.1438
4	Q	B	-1.5905
5	H	B	-0.9722
6	L	B	1.2678
7	C	B	0.9171
8	G	B	-0.1131
9	S	B	-0.3102
10	H	B	-0.7526
11	L	B	1.5484
12	V	B	1.6985
13	E	B	-1.3418
14	A	B	-0.0485
15	L	B	0.5826
16	Y	B	1.4347
17	L	B	2.1173
18	V	B	2.0930
19	C	B	0.4110
20	G	B	-0.7501
21	E	B	-2.2220
22	R	B	-2.2569
23	G	B	-0.5074
24	F	B	2.2135
25	F	B	2.3810
26	Y	B	0.8132
27	T	B	-0.0342
28	P	B	-0.5716
29	K	B	-1.7347
30	A	B	-0.3042

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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, 0.2325 in this case) is selected and presented in A3D results.