Aggrescan3D: 79326f056b16618

Project name: 79326f056b16618

Status: done

submitted: 2019-10-04 08:17:31, status changed: 2019-10-07 19:31:34

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Chain sequence(s)	A: KKKPLDGEYFTLQIRGRERFEMFRELNEALELKDAQAGKEPG
Distance of aggregation	10 Å
Dynamic mode	Yes

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Minimal score value: -3.5423
Maximal score value: 1.1122
Average score: -1.3997
Total score value: -58.7888

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	K	A	-2.8614
2	K	A	-3.3763
3	K	A	-3.1195
4	P	A	-2.1610
5	L	A	-0.9048
6	D	A	-1.6318
7	G	A	-1.3643
8	E	A	-1.5589
9	Y	A	0.1655
10	F	A	1.1122
11	T	A	0.2033
12	L	A	0.6980
13	Q	A	-0.4380
14	I	A	0.3947
15	R	A	-1.7071
16	G	A	-1.7112
17	R	A	-2.4640
18	E	A	-2.5921
19	R	A	-1.2112
20	F	A	0.2707
21	E	A	-1.0718
22	M	A	-0.4567
23	F	A	-0.0297
24	R	A	-1.2363
25	E	A	-1.4330
26	L	A	0.0541
27	N	A	-1.0687
28	E	A	-1.5420
29	A	A	-0.4841
30	L	A	-0.3975
31	E	A	-1.9900
32	L	A	-0.4334
33	K	A	-2.2734
34	D	A	-2.9859
35	A	A	-1.5246
36	Q	A	-2.1102
37	A	A	-2.5740
38	G	A	-2.7285
39	K	A	-3.5423
40	E	A	-3.2203
41	P	A	-1.8269
42	G	A	-1.6564

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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, -1.3997 in this case) is selected and presented in A3D results.