Aggrescan3D: 3eyv

Project name: 3eyv

Status: done

submitted: 2019-03-19 13:19:52, status changed: 2019-03-19 15:37:27

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Chain sequence(s)	A: LHKEPATLIKAIDGDTVKLMYKGQPMTFRLLLVDTPEVKHPKKGVEKYGPEASAFTKKMVENAKKIEVEFDKGQRTDKYGRGLAYIYADGKMVNEALVRQGLAKVAYVYKPNNTHEQHLRKSEAQAKKEKLNIWS
Distance of aggregation	5 Å
Dynamic mode	Yes

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Minimal score value: -2.4655
Maximal score value: 2.0252
Average score: -0.4251
Total score value: -57.3837

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
7	L	A	1.4757
8	H	A	-0.4180
9	K	A	-1.8343
10	E	A	-0.7010
11	P	A	-0.3009
12	A	A	0.0000
13	T	A	-0.0391
14	L	A	0.4892
15	I	A	1.4351
16	K	A	-1.2254
17	A	A	-0.1144
18	I	A	0.7183
19	D	A	-0.6096
20	G	A	0.0000
21	D	A	0.0000
22	T	A	0.0683
23	V	A	0.0000
24	K	A	-0.7318
25	L	A	0.0000
26	M	A	1.2035
27	Y	A	0.6450
28	K	A	-1.6288
29	G	A	-0.9102
30	Q	A	-0.9516
31	P	A	-0.4022
32	M	A	0.0000
33	T	A	-0.1335
34	F	A	0.0000
35	R	A	-0.2916
36	L	A	0.0000
37	L	A	0.0000
38	L	A	0.4099
39	V	A	0.0000
40	D	A	-0.4452
41	T	A	0.0000
42	P	A	-0.1681
43	E	A	0.0412
44	V	A	1.3114
45	K	A	-0.9958
46	H	A	-1.2479
47	P	A	-0.7325
48	K	A	-2.0792
49	K	A	-2.0373
50	G	A	-0.6887
51	V	A	0.0000
52	E	A	-1.9400
53	K	A	-1.9647
54	Y	A	0.0857
55	G	A	0.0000
56	P	A	-0.5009
57	E	A	-1.3718
58	A	A	0.0000
59	S	A	0.0000
60	A	A	0.1279
61	F	A	0.5750
62	T	A	0.0000
63	K	A	-0.9025
64	K	A	-1.9841
65	M	A	-0.1237
66	V	A	0.0000
67	E	A	-2.2454
68	N	A	-1.6016
69	A	A	0.0000
70	K	A	-2.0199
71	K	A	-2.0199
72	I	A	0.0000
73	E	A	-0.7664
74	V	A	0.0000
75	E	A	0.0000
76	F	A	0.0000
77	D	A	0.0000
78	K	A	-1.7272
79	G	A	-0.4973
80	Q	A	-0.3465
81	R	A	-0.6166
82	T	A	-0.4824
83	D	A	-1.9995
84	K	A	-1.7813
85	Y	A	0.7722
86	G	A	-0.3777
87	R	A	-0.4526
88	G	A	0.0000
89	L	A	0.0000
90	A	A	0.0000
91	Y	A	0.0000
92	I	A	0.0000
93	Y	A	0.3303
94	A	A	0.0000
95	D	A	-1.4044
96	G	A	-0.9942
97	K	A	-1.7321
98	M	A	0.0238
99	V	A	0.0000
100	N	A	0.0000
101	E	A	-0.2061
102	A	A	-0.0241
103	L	A	0.0000
104	V	A	0.0000
105	R	A	-1.0801
106	Q	A	-0.4415
107	G	A	0.0000
108	L	A	0.1904
109	A	A	0.0000
110	K	A	-0.7048
111	V	A	0.0000
112	A	A	0.0559
113	Y	A	0.5201
114	V	A	2.0252
115	Y	A	1.2019
116	K	A	-1.5723
117	P	A	-0.5460
118	N	A	0.0000
119	N	A	-0.5664
120	T	A	-0.1957
121	H	A	-0.3137
122	E	A	0.0000
123	Q	A	-1.4812
124	H	A	-1.3024
125	L	A	0.0000
126	R	A	-1.6685
127	K	A	-2.0137
128	S	A	0.0000
129	E	A	-0.3224
130	A	A	-0.4883
131	Q	A	-0.6519
132	A	A	0.0000
133	K	A	-2.0106
134	K	A	-2.4239
135	E	A	-2.4655
136	K	A	-1.9063
137	L	A	0.1599
138	N	A	-0.9231
139	I	A	0.2711
140	W	A	0.4596
141	S	A	-0.1320

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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, -0.4251 in this case) is selected and presented in A3D results.