Aggrescan3D: native

Project name: native

Status: done

submitted: 2019-01-30 09:10:25, status changed: 2019-01-30 11:31:39

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Chain sequence(s)	X: EVTIKVNLIFADGKIQTAEFKGTFEEATAEAYRYADLLAKVNGEYTADLEDGGNHMNIKFA
Distance of aggregation	10 Å
Dynamic mode	Yes

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Show buried residues

Minimal score value: -2.6423
Maximal score value: 1.0721
Average score: -0.8192
Total score value: -49.1492

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
820	E	X	-1.5306
821	V	X	-0.6498
822	T	X	-0.9912
823	I	X	0.0000
824	K	X	-2.3167
825	V	X	0.0000
826	N	X	-0.8794
827	L	X	0.0000
828	I	X	1.0007
829	F	X	0.5331
830	A	X	-0.6841
831	D	X	-1.8952
832	G	X	-1.2384
833	K	X	-1.0159
834	I	X	1.0721
835	Q	X	0.4701
836	T	X	-0.3245
837	A	X	-1.4564
838	E	X	-2.1994
839	F	X	-1.5916
840	K	X	-2.3211
841	G	X	-1.6321
842	T	X	-0.7526
843	F	X	0.1377
844	E	X	-1.7827
845	E	X	-2.2179
846	A	X	0.0000
847	T	X	-1.0992
848	A	X	-1.1522
849	E	X	-1.4934
850	A	X	0.0000
851	Y	X	0.0687
852	R	X	-1.2586
853	Y	X	-0.3957
854	A	X	0.0488
855	D	X	-0.7210
856	L	X	0.4058
857	L	X	0.0000
858	A	X	-0.7333
859	K	X	-1.2314
860	V	X	0.3167
861	N	X	-1.3309
862	G	X	-0.9143
863	E	X	-1.5599
864	Y	X	-0.0105
865	T	X	-0.3537
866	A	X	-0.6186
867	D	X	-1.1858
868	L	X	-0.2319
869	E	X	-2.0287
870	D	X	-2.6423
871	G	X	-2.0182
872	G	X	-1.6009
873	N	X	-1.5002
874	H	X	-2.0508
875	M	X	0.0000
876	N	X	-0.9448
877	I	X	0.0000
878	K	X	-0.8423
879	F	X	0.1953

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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, -0.8192 in this case) is selected and presented in A3D results.