Aggrescan3D: 20190214h8C12

Project name: 20190214h8C12

Status: done

submitted: 2019-02-14 09:31:35, status changed: 2019-02-14 11:55:54

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Chain sequence(s)	L: DIVMTQSPDSLAVSLGERATINCKSSQSLLNSGNQRNYLTWYQQKPGQPPKLLIYWASTRESGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCQNNYYFPLTFGTGTKLEIKQVQLQESGPGLVKPSETLSLTCTVSGFSLNSFGWSWIRQPPGKGLEWIGYIWAGKNTNYNPSLKSRVTISVDTSKNQFSLKLSSVTAADTAVYYCARAGYGNSLDYWGQGTTLTVSS
Distance of aggregation	5 Å
Dynamic mode	Yes

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Minimal score value: -2.2459
Maximal score value: 1.7951
Average score: -0.1332
Total score value: -30.6287

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	D	L	-1.0395
2	I	L	0.0000
3	V	L	1.1504
4	M	L	0.0000
5	T	L	-0.0709
6	Q	L	0.0000
7	S	L	-0.1755
8	P	L	-0.4165
9	D	L	-1.8401
10	S	L	-0.4986
11	L	L	0.2517
12	A	L	0.1428
13	V	L	0.2464
14	S	L	0.1439
15	L	L	1.4575
16	G	L	-0.5252
17	E	L	-2.2459
18	R	L	-2.1806
19	A	L	0.0000
20	T	L	-0.0379
21	I	L	0.0000
22	N	L	-0.2269
23	C	L	0.0000
24	K	L	-1.3588
25	S	L	0.0000
26	S	L	-0.3183
27	Q	L	-0.6686
28	S	L	-0.2675
29	L	L	0.0000
30	L	L	1.5370
31	N	L	0.0000
32	S	L	-0.4682
33	G	L	-0.8871
34	N	L	-1.5896
35	Q	L	-1.5604
36	R	L	-0.5064
37	N	L	-0.2285
38	Y	L	0.0000
39	L	L	0.0000
40	T	L	0.0000
41	W	L	0.0000
42	Y	L	0.1329
43	Q	L	0.0000
44	Q	L	0.0000
45	K	L	-0.3109
46	P	L	-0.3146
47	G	L	-0.3126
48	Q	L	-0.4392
49	P	L	-0.3435
50	P	L	-0.1835
51	K	L	-0.2830
52	L	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	0.2787
56	W	L	0.3497
57	A	L	0.0000
58	S	L	-0.2177
59	T	L	-0.2256
60	R	L	-0.9691
61	E	L	-0.5379
62	S	L	-0.3758
63	G	L	-0.5101
64	V	L	0.0000
65	P	L	-0.2116
66	D	L	-0.7744
67	R	L	-1.3700
68	F	L	0.0000
69	S	L	-0.0743
70	G	L	0.0000
71	S	L	-0.2262
72	G	L	-0.1305
73	S	L	-0.1283
74	G	L	0.0665
75	T	L	-0.1417
76	D	L	-0.4212
77	F	L	0.0000
78	T	L	-0.0465
79	L	L	0.0000
80	T	L	0.0000
81	I	L	0.0000
82	S	L	0.0000
83	S	L	-0.1381
84	L	L	0.1320
85	Q	L	-1.1580
86	A	L	-0.5388
87	E	L	-1.8164
88	D	L	0.0000
89	V	L	0.1754
90	A	L	0.0000
91	V	L	0.0000
92	Y	L	0.0000
93	Y	L	0.0000
94	C	L	0.0000
95	Q	L	0.0000
96	N	L	0.0000
97	N	L	-0.0632
98	Y	L	0.5778
99	Y	L	0.5198
100	F	L	0.5367
101	P	L	0.0000
102	L	L	0.1861
103	T	L	0.1381
104	F	L	0.6307
105	G	L	0.0000
106	T	L	-0.1053
107	G	L	-0.1942
108	T	L	0.0000
109	K	L	-1.5683
110	L	L	0.2682
111	E	L	-0.3934
112	I	L	1.5868
113	K	L	-1.4121
114	Q	L	-0.1033
115	V	L	0.4764
116	Q	L	-0.3199
117	L	L	1.0650
118	Q	L	-1.2657
119	E	L	-2.0766
120	S	L	-0.6303
121	G	L	-0.5644
122	P	L	-0.4323
123	G	L	-0.2388
124	L	L	1.7286
125	V	L	1.3983
126	K	L	-1.6927
127	P	L	-0.6354
128	S	L	-0.5798
129	E	L	-2.0623
130	T	L	-0.3585
131	L	L	0.2775
132	S	L	-0.0521
133	L	L	0.4509
134	T	L	0.1650
135	C	L	0.7045
136	T	L	0.3974
137	V	L	1.7496
138	S	L	0.2787
139	G	L	-0.0530
140	F	L	0.7308
141	S	L	0.3651
142	L	L	1.2949
143	N	L	-1.0110
144	S	L	-0.3612
145	F	L	0.3494
146	G	L	-0.2460
147	W	L	0.4994
148	S	L	0.0442
149	W	L	0.3333
150	I	L	0.1958
151	R	L	-0.6315
152	Q	L	-0.7569
153	P	L	-0.2638
154	P	L	-0.3570
155	G	L	-0.5823
156	K	L	-0.4828
157	G	L	-0.1583
158	L	L	0.0000
159	E	L	-0.8888
160	W	L	0.0878
161	I	L	0.4717
162	G	L	0.0000
163	Y	L	0.3613
164	I	L	0.5260
165	W	L	-0.0752
166	A	L	0.0118
167	G	L	-0.7707
168	K	L	-1.8058
169	N	L	-0.5306
170	T	L	-0.0812
171	N	L	0.0549
172	Y	L	0.7957
173	N	L	-0.0751
174	P	L	0.0670
175	S	L	0.0357
176	L	L	1.5020
177	K	L	0.0000
178	S	L	-0.2113
179	R	L	-1.9448
180	V	L	0.0000
181	T	L	0.2663
182	I	L	1.7951
183	S	L	0.4815
184	V	L	1.5443
185	D	L	-1.4570
186	T	L	-0.6018
187	S	L	-0.5410
188	K	L	-1.9734
189	N	L	-1.7918
190	Q	L	-1.2476
191	F	L	1.0123
192	S	L	0.1042
193	L	L	0.3050
194	K	L	-1.5965
195	L	L	-0.1676
196	S	L	-0.1507
197	S	L	-0.2398
198	V	L	0.0000
199	T	L	-0.0333
200	A	L	0.0598
201	A	L	0.0232
202	D	L	-0.2581
203	T	L	-0.1192
204	A	L	0.0000
205	V	L	0.8776
206	Y	L	0.0000
207	Y	L	1.3074
208	C	L	0.3744
209	A	L	-0.1656
210	R	L	-1.8412
211	A	L	-0.3545
212	G	L	0.1754
213	Y	L	1.2881
214	G	L	0.0664
215	N	L	-0.4258
216	S	L	-0.2183
217	L	L	-0.2185
218	D	L	-1.5153
219	Y	L	1.2118
220	W	L	1.4095
221	G	L	-0.1548
222	Q	L	-1.2886
223	G	L	-0.4174
224	T	L	-0.1265
225	T	L	0.1511
226	L	L	0.3735
227	T	L	0.3202
228	V	L	1.7294
229	S	L	0.0722
230	S	L	-0.2545

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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, -0.1332 in this case) is selected and presented in A3D results.