Aggrescan3D: 201902158C124

Project name: 201902158C124

Status: done

submitted: 2019-02-15 08:35:48, status changed: 2019-02-15 11:00:33

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

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Minimal score value: -2.0422
Maximal score value: 1.9081
Average score: -0.2063
Total score value: -47.4376

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	-1.0411
2	V	H	0.8989
3	Q	H	0.0114
4	L	H	0.0000
5	Q	H	-0.4140
6	E	H	0.0000
7	S	H	-0.1235
8	G	H	-0.1386
9	P	H	-0.2889
10	G	H	0.1172
11	L	H	1.6656
12	V	H	0.6807
13	K	H	-1.5991
14	P	H	-0.4690
15	S	H	-0.5859
16	E	H	-1.8660
17	T	H	-0.3794
18	L	H	0.0000
19	S	H	-0.2996
20	L	H	0.0000
21	T	H	-0.0338
22	C	H	0.0000
23	T	H	0.0209
24	V	H	0.1517
25	S	H	-0.2223
26	G	H	-0.4106
27	F	H	0.4422
28	S	H	-0.1213
29	L	H	0.0000
30	N	H	-1.3095
31	S	H	-0.4311
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	-0.2976
42	G	H	-0.5628
43	K	H	-0.4429
44	G	H	0.0000
45	L	H	0.0000
46	E	H	0.0000
47	W	H	0.0000
48	I	H	0.0000
49	G	H	0.0915
50	Y	H	0.0000
51	I	H	0.0000
52	W	H	0.2987
53	A	H	-0.1684
54	G	H	-0.7625
55	K	H	-1.9427
56	N	H	-1.5899
57	T	H	-0.4298
58	N	H	-0.7564
59	Y	H	1.0989
60	N	H	0.0535
61	P	H	-0.4231
62	S	H	-0.2414
63	L	H	0.0000
64	K	H	-1.7038
65	S	H	-0.6846
66	R	H	-1.2780
67	V	H	0.0842
68	T	H	0.0547
69	I	H	0.1886
70	S	H	0.0075
71	V	H	0.0275
72	D	H	-1.2955
73	T	H	-0.3355
74	S	H	-0.5597
75	K	H	-1.8709
76	N	H	-1.0782
77	Q	H	-0.4313
78	F	H	0.0000
79	S	H	-0.0738
80	L	H	0.0000
81	K	H	-0.9721
82	L	H	0.0000
83	S	H	-0.0397
84	S	H	0.0133
85	V	H	0.3696
86	T	H	0.0093
87	A	H	0.0311
88	A	H	0.0264
89	D	H	-0.2755
90	T	H	0.0000
91	A	H	0.0000
92	V	H	0.3957
93	Y	H	0.0000
94	Y	H	0.0000
95	C	H	0.0000
96	A	H	0.0000
97	R	H	0.0000
98	L	H	0.0000
99	G	H	0.1289
100	Y	H	1.2144
101	G	H	-0.2329
102	N	H	0.0000
103	S	H	0.0000
104	L	H	0.0000
105	D	H	-1.7520
106	Y	H	-0.1356
107	W	H	0.0000
108	G	H	0.0000
109	Q	H	-0.8086
110	G	H	-0.6015
111	T	H	-0.1114
112	T	H	-0.0156
113	L	H	0.0000
114	T	H	0.0143
115	V	H	0.4083
116	S	H	-0.2442
117	S	H	-0.5658
118	D	H	-1.7313
119	I	H	0.5852
120	V	H	1.9081
121	M	H	0.4551
122	T	H	-0.0761
123	Q	H	-0.1872
124	S	H	-0.1406
125	P	H	-0.2539
126	D	H	-0.3938
127	S	H	-0.2236
128	L	H	0.2562
129	A	H	0.1576
130	V	H	0.2145
131	S	H	0.0828
132	L	H	1.4273
133	G	H	-0.3601
134	E	H	-1.4414
135	R	H	-2.0422
136	A	H	0.0000
137	T	H	-0.0439
138	I	H	0.0000
139	N	H	-0.6742
140	C	H	0.0000
141	K	H	-0.9940
142	S	H	0.0000
143	S	H	-0.2129
144	Q	H	0.0000
145	S	H	-0.1949
146	L	H	0.0000
147	L	H	0.2865
148	N	H	-0.0003
149	I	H	1.5414
150	G	H	-0.3244
151	N	H	-1.3593
152	Q	H	-1.3413
153	R	H	-1.0686
154	N	H	-0.2801
155	Y	H	0.4023
156	L	H	0.0000
157	T	H	0.0000
158	W	H	0.0000
159	Y	H	0.0000
160	Q	H	0.0000
161	Q	H	0.0000
162	K	H	-0.7089
163	P	H	-0.4723
164	G	H	-0.7523
165	Q	H	-1.3060
166	P	H	-0.3209
167	P	H	-0.4141
168	K	H	-1.5942
169	L	H	0.2884
170	L	H	0.0000
171	I	H	0.0000
172	Y	H	0.6989
173	W	H	0.9386
174	A	H	0.0000
175	S	H	-0.1483
176	T	H	-0.4180
177	R	H	-1.8524
178	A	H	-0.4232
179	S	H	-0.2724
180	G	H	-0.3206
181	V	H	0.1720
182	P	H	-0.3539
183	D	H	-1.2590
184	R	H	-1.9745
185	F	H	-0.1184
186	S	H	0.0031
187	G	H	0.0000
188	S	H	-0.2016
189	G	H	-0.2819
190	S	H	-0.3236
191	G	H	-0.4273
192	T	H	-0.1882
193	D	H	-0.2217
194	F	H	0.0000
195	T	H	-0.0527
196	L	H	0.0000
197	T	H	-0.0213
198	I	H	0.0000
199	S	H	-0.2992
200	S	H	-0.0899
201	L	H	0.0000
202	Q	H	-1.0567
203	A	H	-0.4903
204	E	H	-1.9278
205	D	H	-0.9085
206	V	H	0.2108
207	A	H	0.0000
208	V	H	0.0000
209	Y	H	0.0000
210	Y	H	0.0000
211	C	H	0.0000
212	Q	H	0.0000
213	N	H	0.0000
214	N	H	0.0000
215	Y	H	0.9284
216	Y	H	1.5086
217	F	H	0.6908
218	P	H	-0.1233
219	L	H	0.0000
220	T	H	-0.0220
221	F	H	0.0000
222	G	H	0.0000
223	T	H	0.0000
224	G	H	0.0000
225	T	H	0.0000
226	K	H	-0.4971
227	L	H	0.0000
228	E	H	-1.3952
229	I	H	0.0000
230	K	H	-1.7000

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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, -0.2063 in this case) is selected and presented in A3D results.