Aggrescan3D: 20190218h8C12

Project name: 20190218h8C12

Status: done

submitted: 2019-02-18 02:21:36, status changed: 2019-02-18 04:45:14

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

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Minimal score value: -2.1823
Maximal score value: 2.3173
Average score: -0.2227
Total score value: -51.2269

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	-0.9146
2	V	H	1.2744
3	Q	H	-0.7698
4	L	H	-0.1048
5	Q	H	-1.0634
6	E	H	-1.6849
7	S	H	-0.4908
8	G	H	-0.1608
9	P	H	-0.3550
10	G	H	-0.2244
11	L	H	1.6260
12	V	H	0.9108
13	K	H	-1.5772
14	P	H	-0.6096
15	S	H	-0.5806
16	E	H	-1.8707
17	T	H	-0.3820
18	L	H	0.1096
19	S	H	-0.1824
20	L	H	0.0000
21	T	H	-0.0219
22	C	H	0.0000
23	T	H	-0.0542
24	V	H	0.0000
25	S	H	-0.1278
26	G	H	-0.3620
27	F	H	0.2289
28	S	H	-0.1144
29	L	H	-0.1269
30	N	H	-1.2778
31	S	H	-0.3885
32	F	H	0.1571
33	G	H	0.0100
34	W	H	0.0000
35	S	H	0.0000
36	W	H	0.0000
37	I	H	0.0000
38	R	H	-0.2214
39	Q	H	-0.4516
40	P	H	-0.2102
41	P	H	-0.3569
42	G	H	-0.8184
43	K	H	-1.7836
44	G	H	0.0000
45	L	H	0.0000
46	E	H	-0.3996
47	W	H	0.0000
48	I	H	0.0000
49	G	H	0.0000
50	Y	H	0.1675
51	I	H	0.0000
52	W	H	0.4628
53	A	H	-0.1303
54	G	H	-0.7899
55	K	H	-2.0239
56	N	H	-1.5937
57	T	H	-0.3781
58	N	H	-0.4721
59	Y	H	0.0000
60	N	H	-0.1898
61	P	H	-0.4286
62	S	H	-0.2058
63	L	H	-0.2634
64	K	H	-1.7288
65	S	H	-0.5703
66	R	H	-0.3663
67	V	H	0.0000
68	T	H	-0.1819
69	I	H	0.0000
70	S	H	0.0135
71	V	H	0.0383
72	D	H	-1.3905
73	T	H	-0.4211
74	S	H	-0.5968
75	K	H	-1.7882
76	N	H	-0.6704
77	Q	H	-0.3924
78	F	H	0.0000
79	S	H	-0.0224
80	L	H	0.0000
81	K	H	-1.1322
82	L	H	0.0000
83	S	H	-0.1394
84	S	H	-0.1844
85	V	H	0.1793
86	T	H	-0.0057
87	A	H	0.0481
88	A	H	0.0137
89	D	H	-0.2701
90	T	H	-0.1119
91	A	H	0.3429
92	V	H	1.8190
93	Y	H	0.7875
94	Y	H	1.3789
95	C	H	0.3466
96	A	H	-0.2862
97	R	H	-1.8417
98	A	H	-0.3615
99	G	H	0.0210
100	Y	H	0.0000
101	G	H	0.0000
102	N	H	0.0000
103	S	H	0.0000
104	L	H	0.0000
105	D	H	-0.0536
106	Y	H	1.1840
107	W	H	1.2951
108	G	H	-0.4845
109	Q	H	-1.3740
110	G	H	-0.7001
111	T	H	-0.1755
112	T	H	0.2126
113	L	H	1.5205
114	T	H	0.5499
115	V	H	1.7202
116	S	H	-0.1377
117	S	H	-0.5929
118	D	H	-1.4567
119	I	H	1.9710
120	V	H	2.3173
121	M	H	1.3593
122	T	H	-0.1013
123	Q	H	-1.2499
124	S	H	-0.4649
125	P	H	-0.5654
126	D	H	-1.7300
127	S	H	-0.4058
128	L	H	0.9109
129	A	H	0.0241
130	V	H	0.1942
131	S	H	0.1325
132	L	H	0.4955
133	G	H	-0.6642
134	E	H	-2.1707
135	R	H	-2.1823
136	A	H	0.0000
137	T	H	-0.0202
138	I	H	0.0000
139	N	H	-1.2756
140	C	H	0.0000
141	K	H	-1.8005
142	S	H	-0.5566
143	S	H	-0.3446
144	Q	H	-0.7300
145	S	H	-0.2185
146	L	H	0.0000
147	L	H	1.4858
148	N	H	0.0620
149	S	H	-0.4266
150	G	H	-0.5411
151	N	H	-1.5073
152	Q	H	-1.5059
153	R	H	-0.4526
154	N	H	-0.0959
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	-0.2892
161	Q	H	-0.3580
162	K	H	-0.9292
163	P	H	-0.4930
164	G	H	-0.6726
165	Q	H	-0.9854
166	P	H	-0.4211
167	P	H	-0.3087
168	K	H	-1.2694
169	L	H	-0.0539
170	L	H	0.0000
171	I	H	0.0000
172	Y	H	0.0000
173	W	H	0.3995
174	A	H	0.0000
175	S	H	-0.1513
176	T	H	-0.3108
177	R	H	-1.3811
178	E	H	0.0000
179	S	H	-0.2496
180	G	H	-0.4057
181	V	H	0.3760
182	P	H	-0.4203
183	D	H	-1.9527
184	R	H	-2.1337
185	F	H	0.0000
186	S	H	-0.0720
187	G	H	0.0000
188	S	H	-0.2373
189	G	H	-0.2141
190	S	H	-0.2384
191	G	H	-0.2297
192	T	H	-0.3707
193	D	H	-0.8723
194	F	H	0.0000
195	T	H	-0.1837
196	L	H	0.0000
197	T	H	-0.0225
198	I	H	0.0000
199	S	H	-0.0528
200	S	H	-0.2422
201	L	H	0.0556
202	Q	H	-1.1458
203	A	H	-0.4852
204	E	H	-1.9732
205	D	H	-1.1614
206	V	H	0.2142
207	A	H	0.0725
208	V	H	0.0000
209	Y	H	0.0000
210	Y	H	0.1874
211	C	H	0.0000
212	Q	H	0.0000
213	N	H	0.0000
214	N	H	0.0000
215	Y	H	0.5521
216	Y	H	1.1618
217	F	H	2.0479
218	P	H	0.1226
219	L	H	0.3304
220	T	H	0.2007
221	F	H	0.9639
222	G	H	0.0000
223	T	H	-0.2329
224	G	H	0.0000
225	T	H	0.0000
226	K	H	-0.8758
227	L	H	0.0060
228	E	H	-1.3002
229	I	H	1.3415
230	K	H	-1.3250

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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, -0.2227 in this case) is selected and presented in A3D results.