Aggrescan3D: 20190215h8C12

Project name: 20190215h8C12

Status: done

submitted: 2019-02-15 03:25:25, status changed: 2019-02-15 05:50:17

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Chain sequence(s)	H: QVQLQESGPGLVKPSETLSLTCTVSGFSLNSFGWSWIRQPPGKGLEWIGYIWAGKNTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARAGYGNSLDYWGQGTTLTVSSDIVMTQSPDSLAVSLGERATINCKSSQSLLNSGNQRNYLTWYQQKPGQPPKLLIYWASTRESGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCQNNYYFPLTFGTGTKLEIK
Distance of aggregation	5 Å
Dynamic mode	Yes

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Minimal score value: -2.1153
Maximal score value: 2.161
Average score: -0.2123
Total score value: -48.8332

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	Q	H	-1.1343
2	V	H	-0.0484
3	Q	H	-0.7146
4	L	H	0.0000
5	Q	H	-1.1983
6	E	H	0.0000
7	S	H	-0.2211
8	G	H	-0.1332
9	P	H	-0.2638
10	G	H	0.0000
11	L	H	1.5477
12	V	H	0.0000
13	K	H	-1.7502
14	P	H	-0.6265
15	S	H	-0.5546
16	E	H	-1.5317
17	T	H	-0.3206
18	L	H	0.0000
19	S	H	-0.2129
20	L	H	0.0000
21	T	H	-0.0189
22	C	H	0.0000
23	T	H	-0.0806
24	V	H	0.0000
25	S	H	-0.2318
26	G	H	-0.1722
27	F	H	0.5101
28	S	H	-0.0177
29	L	H	0.0000
30	N	H	-1.3121
31	S	H	-0.4469
32	F	H	0.0000
33	G	H	0.0000
34	W	H	0.0000
35	S	H	0.0000
36	W	H	0.0000
37	I	H	0.0000
38	R	H	0.0000
39	Q	H	0.0000
40	P	H	0.0000
41	P	H	-0.0356
42	G	H	0.0000
43	K	H	-0.3994
44	G	H	0.0000
45	L	H	0.0000
46	E	H	0.0000
47	W	H	0.2149
48	I	H	0.0000
49	G	H	0.0000
50	Y	H	0.3188
51	I	H	0.0000
52	W	H	0.5804
53	A	H	0.0314
54	G	H	-0.7835
55	K	H	-2.0155
56	N	H	-1.4942
57	T	H	-0.5090
58	N	H	-1.0974
59	Y	H	0.7106
60	N	H	-0.0403
61	P	H	-0.3242
62	S	H	-0.0799
63	L	H	0.9774
64	K	H	0.0000
65	S	H	-0.3056
66	R	H	-1.0864
67	V	H	0.0000
68	T	H	-0.0602
69	I	H	0.3078
70	S	H	-0.0316
71	V	H	0.0000
72	D	H	-0.6809
73	T	H	-0.4369
74	S	H	-0.4528
75	K	H	-1.3932
76	N	H	-0.9135
77	Q	H	-0.4973
78	F	H	0.0000
79	S	H	-0.1098
80	L	H	0.0000
81	K	H	-0.9557
82	L	H	0.0000
83	S	H	-0.0396
84	S	H	-0.1124
85	V	H	0.0000
86	T	H	-0.0675
87	A	H	-0.0113
88	A	H	0.0207
89	D	H	-0.2314
90	T	H	-0.0532
91	A	H	0.0000
92	V	H	0.2072
93	Y	H	0.0000
94	Y	H	0.0000
95	C	H	0.0000
96	A	H	0.0000
97	R	H	-0.3764
98	A	H	0.0000
99	G	H	-0.1372
100	Y	H	1.1568
101	G	H	-0.3057
102	N	H	-0.5027
103	S	H	-0.1082
104	L	H	0.0000
105	D	H	-1.6656
106	Y	H	0.3734
107	W	H	0.0000
108	G	H	0.0000
109	Q	H	-0.5878
110	G	H	-0.2695
111	T	H	-0.0526
112	T	H	-0.0417
113	L	H	0.0000
114	T	H	0.1828
115	V	H	1.1322
116	S	H	-0.0397
117	S	H	-0.5716
118	D	H	-1.7663
119	I	H	0.4534
120	V	H	1.9263
121	M	H	0.8169
122	T	H	-0.0320
123	Q	H	-0.2587
124	S	H	-0.1647
125	P	H	-0.3165
126	D	H	-0.3252
127	S	H	-0.2142
128	L	H	0.1818
129	A	H	0.1000
130	V	H	0.0000
131	S	H	0.1669
132	L	H	1.4277
133	G	H	-0.5303
134	E	H	-2.1153
135	R	H	-1.5187
136	A	H	0.0000
137	T	H	-0.0178
138	I	H	0.0000
139	N	H	-0.4131
140	C	H	0.0000
141	K	H	-1.7104
142	S	H	-0.3902
143	S	H	-0.2554
144	Q	H	-0.2588
145	S	H	-0.2334
146	L	H	0.0000
147	L	H	0.6827
148	N	H	-0.2343
149	S	H	-0.3559
150	G	H	-0.7349
151	N	H	-1.5662
152	Q	H	-1.5705
153	R	H	-1.0327
154	N	H	-0.1693
155	Y	H	0.0000
156	L	H	0.0000
157	T	H	0.0000
158	W	H	0.0000
159	Y	H	0.0000
160	Q	H	-0.3103
161	Q	H	-0.2114
162	K	H	-0.2745
163	P	H	-0.3762
164	G	H	-0.6912
165	Q	H	-1.0766
166	P	H	-0.2430
167	P	H	-0.3370
168	K	H	-1.3795
169	L	H	0.0663
170	L	H	0.0000
171	I	H	0.0000
172	Y	H	0.2586
173	W	H	0.6864
174	A	H	0.1116
175	S	H	-0.2165
176	T	H	-0.4216
177	R	H	-2.0394
178	E	H	-1.3684
179	S	H	-0.4675
180	G	H	-0.4149
181	V	H	0.3286
182	P	H	-0.2440
183	D	H	-0.7402
184	R	H	-1.9085
185	F	H	0.0000
186	S	H	-0.1560
187	G	H	-0.2137
188	S	H	-0.3254
189	G	H	-0.5253
190	S	H	-0.3518
191	G	H	-0.1551
192	T	H	-0.4369
193	D	H	-1.1779
194	F	H	0.0000
195	T	H	-0.0204
196	L	H	0.0000
197	T	H	-0.0641
198	I	H	0.0000
199	S	H	-0.0644
200	S	H	-0.1737
201	L	H	0.0000
202	Q	H	-1.1871
203	A	H	-0.5254
204	E	H	-1.8085
205	D	H	0.0000
206	V	H	0.6314
207	A	H	0.0000
208	V	H	0.2908
209	Y	H	0.0000
210	Y	H	0.0000
211	C	H	0.0000
212	Q	H	-0.1155
213	N	H	0.0000
214	N	H	-0.1066
215	Y	H	0.3439
216	Y	H	1.6875
217	F	H	2.1610
218	P	H	0.2328
219	L	H	0.0000
220	T	H	-0.0161
221	F	H	0.0000
222	G	H	0.0000
223	T	H	0.0000
224	G	H	-0.0737
225	T	H	0.0000
226	K	H	-1.3183
227	L	H	0.0000
228	E	H	-0.2383
229	I	H	-0.1767
230	K	H	-1.6562

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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, -0.2123 in this case) is selected and presented in A3D results.