Aggrescan3D: insulin

Project name: insulin

Status: done

submitted: 2019-09-19 07:18:20, status changed: 2019-09-23 22:48:16

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

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Minimal score value: -2.2546
Maximal score value: 2.4787
Average score: 0.2227
Total score value: 6.6799

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	2.1307
2	V	B	1.9140
3	N	B	-0.9598
4	Q	B	-1.5976
5	H	B	-0.9860
6	L	B	1.0347
7	C	B	0.7533
8	G	B	-0.1024
9	S	B	-0.3726
10	H	B	-0.9050
11	L	B	1.1133
12	V	B	1.0806
13	E	B	-1.2808
14	A	B	0.1185
15	L	B	0.5682
16	Y	B	1.6776
17	L	B	2.1437
18	V	B	2.1111
19	C	B	0.5473
20	G	B	-0.7380
21	E	B	-2.2286
22	R	B	-2.2546
23	G	B	-0.4943
24	F	B	1.7983
25	F	B	2.4787
26	Y	B	1.6730
27	T	B	0.1308
28	P	B	-0.5485
29	K	B	-1.7542
30	T	B	-0.3715

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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, 0.2227 in this case) is selected and presented in A3D results.