Aggrescan3D: glp1

Project name: glp1

Status: done

submitted: 2019-03-01 15:01:02, status changed: 2019-03-01 16:28:42

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

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Show buried residues

Minimal score value: -2.0241
Maximal score value: 3.2297
Average score: 0.2801
Total score value: 8.4026

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	H	A	-1.1539
2	A	A	-1.1992
3	E	A	-2.0241
4	G	A	-0.9892
5	T	A	-0.3637
6	F	A	1.0305
7	T	A	0.0270
8	S	A	-0.0799
9	D	A	0.0544
10	V	A	1.6355
11	S	A	0.6602
12	S	A	0.1094
13	Y	A	1.2958
14	L	A	1.1576
15	E	A	-1.1436
16	G	A	-0.8384
17	Q	A	-0.8776
18	A	A	-0.4482
19	A	A	-0.2905
20	K	A	-0.9609
21	E	A	0.0350
22	F	A	2.8184
23	I	A	3.2297
24	A	A	1.9310
25	W	A	2.1649
26	L	A	2.7106
27	V	A	2.2226
28	K	A	-0.2254
29	G	A	-0.6301
30	R	A	-1.4553

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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, 0.2801 in this case) is selected and presented in A3D results.