Pertuzumab / 9l1s

Calculation Parameters

Chain Sequence(s)	`EVQLVESGGGLVQPGGSLRLSCAASGFTFSAYTMDWVRQAPGKGLEWVADVNPNSGGSIYNQRFKGRFTLSVDRSKNTLYLQMNSLRAEDTAVYYCARNLGPSFYFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDIQMTQSPSSLSASVGDRVTITCKASQDVSIGVAWYQQKPGKAPKLLIYSASYRYTGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYYIYPYTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC` input.pdb
Selected Chain(s)	C (Heavy), B (Light)
Distance of Aggregation	10 Å
FoldX Energy Minimization	Yes
pH Calculations	Yes
Downloads	Download all data (.tar.gz)

Aggrescan4D Profile

Chain: Show buried residues (score = 0)

Aggregation-prone (score > 0)

Soluble (score < 0)

Buried (score = 0)

Per-Residue A4D Scores

Download CSV

Minimum Score -3.678

Maximum Score 1.9579

Average Score -0.6783

Total Score -295.7282

Residues with A4D score > 0.0 are highlighted as aggregation-prone.

Classification:

Index	Residue	Chain	A4D Score	Classification
1	E	C	-2.0295	Soluble
2	V	C	-1.0656	Soluble
3	Q	C	-0.9860	Soluble
4	L	C	0.0000	Buried
5	V	C	0.6828	Aggregation-prone
6	E	C	0.0000	Buried
7	S	C	-0.3825	Soluble
8	G	C	-0.7764	Soluble
9	G	C	-0.2246	Soluble
11	G	C	0.2704	Aggregation-prone
12	L	C	0.4377	Aggregation-prone
13	V	C	-0.3195	Soluble
14	Q	C	-1.5497	Soluble
15	P	C	-1.8322	Soluble
16	G	C	-1.6208	Soluble
17	G	C	-1.2111	Soluble
18	S	C	-1.3588	Soluble
19	L	C	-1.2364	Soluble
20	R	C	-2.2172	Soluble
21	L	C	0.0000	Buried
22	S	C	-0.3826	Soluble
23	C	C	0.0000	Buried
24	A	C	-0.3457	Soluble
25	A	C	0.0000	Buried
26	S	C	-0.8002	Soluble
27	G	C	-1.1268	Soluble
28	F	C	-0.3909	Soluble
29	T	C	-0.0384	Soluble
30	F	C	0.0000	Buried
35	S	C	-0.8512	Soluble
36	A	C	-0.0736	Soluble
37	Y	C	0.1486	Aggregation-prone
38	T	C	0.0000	Buried
39	M	C	0.0000	Buried
40	D	C	0.0000	Buried
41	W	C	0.0000	Buried
42	V	C	0.0000	Buried
43	R	C	-0.3354	Soluble
44	Q	C	-0.6681	Soluble
45	A	C	-1.0706	Soluble
46	P	C	-0.8977	Soluble
47	G	C	-1.4597	Soluble
48	K	C	-2.2949	Soluble
49	G	C	-1.4718	Soluble
50	L	C	0.0000	Buried
51	E	C	-0.7014	Soluble
52	W	C	0.0000	Buried
53	V	C	0.0000	Buried
54	A	C	0.0000	Buried
55	D	C	0.0000	Buried
56	V	C	0.0000	Buried
57	N	C	-0.9849	Soluble
58	P	C	0.0000	Buried
59	N	C	-1.9315	Soluble
62	S	C	-1.3056	Soluble
63	G	C	-1.1606	Soluble
64	G	C	-0.8058	Soluble
65	S	C	0.0429	Aggregation-prone
66	I	C	0.5574	Aggregation-prone
67	Y	C	-0.5652	Soluble
68	N	C	0.0000	Buried
69	Q	C	-2.7513	Soluble
70	R	C	-2.9635	Soluble
71	F	C	0.0000	Buried
72	K	C	-2.6999	Soluble
74	G	C	-1.9986	Soluble
75	R	C	-1.7389	Soluble
76	F	C	0.0000	Buried
77	T	C	-0.8950	Soluble
78	L	C	0.0000	Buried
79	S	C	-0.3642	Soluble
80	V	C	-0.9293	Soluble
81	D	C	-1.7250	Soluble
82	R	C	-2.6963	Soluble
83	S	C	-1.9715	Soluble
84	K	C	-2.5344	Soluble
85	N	C	-1.8402	Soluble
86	T	C	0.0000	Buried
87	L	C	0.0000	Buried
88	Y	C	-0.3548	Soluble
89	L	C	0.0000	Buried
90	Q	C	-1.4724	Soluble
91	M	C	0.0000	Buried
92	N	C	-2.1542	Soluble
93	S	C	-1.6073	Soluble
94	L	C	0.0000	Buried
95	R	C	-2.5583	Soluble
96	A	C	-1.8280	Soluble
97	E	C	-2.2837	Soluble
98	D	C	0.0000	Buried
99	T	C	-0.4936	Soluble
100	A	C	0.0000	Buried
101	V	C	0.5176	Aggregation-prone
102	Y	C	0.0000	Buried
103	Y	C	0.0000	Buried
104	C	C	0.0000	Buried
105	A	C	0.0000	Buried
106	R	C	0.0000	Buried
107	N	C	0.0000	Buried
108	L	C	0.3647	Aggregation-prone
109	G	C	-0.0966	Soluble
110	P	C	-0.2912	Soluble
112	S	C	0.1484	Aggregation-prone
113	F	C	0.0000	Buried
114	Y	C	0.2443	Aggregation-prone
115	F	C	0.0000	Buried
116	D	C	0.0000	Buried
117	Y	C	0.1764	Aggregation-prone
118	W	C	0.0000	Buried
119	G	C	0.0000	Buried
120	Q	C	-1.1405	Soluble
121	G	C	-0.4794	Soluble
122	T	C	0.3155	Aggregation-prone
123	L	C	1.0915	Aggregation-prone
124	V	C	0.0000	Buried
125	T	C	0.0401	Aggregation-prone
126	V	C	0.0000	Buried
127	S	C	-0.8763	Soluble
128	S	C	-0.6180	Soluble
129	A	C	-0.5808	Soluble
130	S	C	-0.7253	Soluble
131	T	C	-1.0219	Soluble
132	K	C	-1.7607	Soluble
133	G	C	-1.6703	Soluble
134	P	C	0.0000	Buried
135	S	C	-0.6407	Soluble
136	V	C	0.0000	Buried
137	F	C	-0.5340	Soluble
138	P	C	-0.9575	Soluble
139	L	C	0.0000	Buried
140	A	C	-1.0938	Soluble
141	P	C	0.0000	Buried
142	S	C	-0.8124	Soluble
143	S	C	-1.0910	Soluble
144	K	C	-1.8312	Soluble
145	S	C	0.0000	Buried
146	T	C	-1.0550	Soluble
147	S	C	-0.8450	Soluble
148	G	C	-0.7614	Soluble
149	G	C	-0.7211	Soluble
150	T	C	-0.5708	Soluble
151	A	C	0.0000	Buried
152	A	C	0.0000	Buried
153	L	C	0.0000	Buried
154	G	C	0.0000	Buried
155	C	C	0.0000	Buried
156	L	C	0.0000	Buried
157	V	C	0.0000	Buried
158	K	C	-0.7184	Soluble
159	D	C	-1.2820	Soluble
160	Y	C	0.0000	Buried
161	F	C	0.0000	Buried
162	P	C	-0.9333	Soluble
163	E	C	-1.0857	Soluble
164	P	C	-1.0475	Soluble
165	V	C	0.0000	Buried
166	T	C	-0.5510	Soluble
167	V	C	-0.2251	Soluble
168	S	C	-0.3538	Soluble
169	W	C	0.0000	Buried
170	N	C	-0.7825	Soluble
171	S	C	-0.4144	Soluble
172	G	C	-0.3619	Soluble
173	A	C	-0.1774	Soluble
174	L	C	0.0084	Aggregation-prone
175	T	C	-0.1054	Soluble
176	S	C	-0.1473	Soluble
177	G	C	-0.0923	Soluble
178	V	C	0.2676	Aggregation-prone
179	H	C	-0.0456	Soluble
180	T	C	-0.1912	Soluble
181	F	C	0.0000	Buried
182	P	C	-0.3960	Soluble
183	A	C	0.1124	Aggregation-prone
184	V	C	0.4744	Aggregation-prone
185	L	C	0.8531	Aggregation-prone
186	Q	C	-0.0424	Soluble
187	S	C	-0.2348	Soluble
188	S	C	-0.3603	Soluble
189	G	C	-0.1710	Soluble
190	L	C	-0.3028	Soluble
191	Y	C	0.1656	Aggregation-prone
192	S	C	0.0374	Aggregation-prone
193	L	C	0.0289	Aggregation-prone
194	S	C	0.0000	Buried
195	S	C	0.0000	Buried
196	V	C	0.0000	Buried
197	V	C	0.0000	Buried
198	T	C	-0.0963	Soluble
199	V	C	0.0000	Buried
200	P	C	-0.5027	Soluble
201	S	C	-0.4921	Soluble
202	S	C	-0.4128	Soluble
203	S	C	-0.4387	Soluble
204	L	C	-0.5831	Soluble
205	G	C	-0.9362	Soluble
206	T	C	-0.5925	Soluble
207	Q	C	-1.0182	Soluble
208	T	C	-0.9990	Soluble
209	Y	C	0.0000	Buried
210	I	C	-1.1856	Soluble
211	C	C	0.0000	Buried
212	N	C	-1.2894	Soluble
213	V	C	0.0000	Buried
214	N	C	-1.9207	Soluble
215	H	C	0.0000	Buried
216	K	C	-2.7615	Soluble
217	P	C	-1.7519	Soluble
218	S	C	-1.9352	Soluble
219	N	C	-2.4809	Soluble
220	T	C	-2.1682	Soluble
221	K	C	-2.4711	Soluble
222	V	C	-1.1412	Soluble
223	D	C	-2.2583	Soluble
224	K	C	-1.9354	Soluble
225	K	C	-2.2379	Soluble
226	V	C	0.0000	Buried
227	E	C	-2.6209	Soluble
228	P	C	-1.6528	Soluble
229	K	C	-1.4811	Soluble
230	S	C	-0.8185	Soluble
231	C	C	-0.3263	Soluble
1	D	B	-2.1286	Soluble
2	I	B	0.0000	Buried
3	Q	B	-2.0710	Soluble
4	M	B	0.0000	Buried
5	T	B	-0.9897	Soluble
6	Q	B	0.0000	Buried
7	S	B	-0.6113	Soluble
8	P	B	-0.5736	Soluble
9	S	B	-0.8697	Soluble
10	S	B	-0.9046	Soluble
11	L	B	-0.4542	Soluble
12	S	B	-0.7621	Soluble
13	A	B	0.0000	Buried
14	S	B	-0.9237	Soluble
15	V	B	-0.2481	Soluble
16	G	B	-1.0870	Soluble
17	D	B	-1.9516	Soluble
18	R	B	-2.3811	Soluble
19	V	B	0.0000	Buried
20	T	B	-0.6279	Soluble
21	I	B	0.0000	Buried
22	T	B	-0.7082	Soluble
23	C	B	0.0000	Buried
24	K	B	-1.9480	Soluble
25	A	B	-1.9090	Soluble
26	S	B	-1.8881	Soluble
27	Q	B	-2.4060	Soluble
28	D	B	-2.0151	Soluble
29	V	B	0.0000	Buried
36	S	B	0.0449	Aggregation-prone
37	I	B	1.8983	Aggregation-prone
38	G	B	0.0000	Buried
39	V	B	0.0000	Buried
40	A	B	0.0000	Buried
41	W	B	0.0000	Buried
42	Y	B	0.0000	Buried
43	Q	B	-0.8311	Soluble
44	Q	B	-1.3939	Soluble
45	K	B	-1.8755	Soluble
46	P	B	-1.5014	Soluble
47	G	B	-1.7331	Soluble
48	K	B	-2.5863	Soluble
49	A	B	-1.6096	Soluble
50	P	B	0.0000	Buried
51	K	B	-1.1573	Soluble
52	L	B	0.0000	Buried
53	L	B	0.0000	Buried
54	I	B	0.0000	Buried
55	Y	B	0.7285	Aggregation-prone
56	S	B	1.0508	Aggregation-prone
57	A	B	0.0000	Buried
65	S	B	0.3475	Aggregation-prone
66	Y	B	0.6094	Aggregation-prone
67	R	B	-0.8142	Soluble
68	Y	B	-0.3639	Soluble
69	T	B	-0.3696	Soluble
70	G	B	-0.6205	Soluble
71	V	B	-0.5881	Soluble
72	P	B	-0.5329	Soluble
74	S	B	-0.6953	Soluble
75	R	B	-0.7010	Soluble
76	F	B	0.0000	Buried
77	S	B	-0.4055	Soluble
78	G	B	-0.2328	Soluble
79	S	B	-0.2132	Soluble
80	G	B	-0.6892	Soluble
83	S	B	-0.5005	Soluble
84	G	B	-1.1105	Soluble
85	T	B	-1.7045	Soluble
86	D	B	-2.0962	Soluble
87	F	B	0.0000	Buried
88	T	B	-0.6774	Soluble
89	L	B	0.0000	Buried
90	T	B	-0.5841	Soluble
91	I	B	0.0000	Buried
92	S	B	-1.2139	Soluble
93	S	B	-1.1530	Soluble
94	L	B	0.0000	Buried
95	Q	B	-1.3490	Soluble
96	P	B	-1.1783	Soluble
97	E	B	-2.0426	Soluble
98	D	B	0.0000	Buried
99	F	B	-0.7931	Soluble
100	A	B	0.0000	Buried
101	T	B	0.0000	Buried
102	Y	B	0.0000	Buried
103	Y	B	0.0000	Buried
104	C	B	0.0000	Buried
105	Q	B	0.0000	Buried
106	Q	B	0.0000	Buried
107	Y	B	1.5178	Aggregation-prone
108	Y	B	1.9579	Aggregation-prone
109	I	B	1.4197	Aggregation-prone
114	Y	B	1.0541	Aggregation-prone
115	P	B	0.2269	Aggregation-prone
116	Y	B	0.5114	Aggregation-prone
117	T	B	-0.4381	Soluble
118	F	B	0.0000	Buried
119	G	B	0.0000	Buried
120	Q	B	-1.5060	Soluble
121	G	B	0.0000	Buried
122	T	B	0.0000	Buried
123	K	B	-1.8478	Soluble
124	V	B	0.0000	Buried
125	E	B	-0.9328	Soluble
126	I	B	-0.4598	Soluble
127	K	B	-1.3701	Soluble
128	R	B	-2.0784	Soluble
129	T	B	-0.3373	Soluble
130	V	B	0.9741	Aggregation-prone
131	A	B	0.2994	Aggregation-prone
132	A	B	0.1132	Aggregation-prone
133	P	B	-0.0067	Soluble
134	S	B	-0.1404	Soluble
135	V	B	0.0289	Aggregation-prone
136	F	B	0.0000	Buried
137	I	B	-0.1837	Soluble
138	F	B	0.0000	Buried
139	P	B	-0.6300	Soluble
140	P	B	-0.5064	Soluble
141	S	B	-1.1088	Soluble
142	D	B	-2.2792	Soluble
143	E	B	-1.8017	Soluble
144	Q	B	0.0000	Buried
145	L	B	-1.8424	Soluble
146	K	B	-2.3165	Soluble
147	S	B	-1.5203	Soluble
148	G	B	-1.2212	Soluble
149	T	B	-0.8601	Soluble
150	A	B	0.0000	Buried
151	S	B	0.0000	Buried
152	V	B	0.0000	Buried
153	V	B	0.0000	Buried
154	C	B	0.0000	Buried
155	L	B	0.0000	Buried
156	L	B	0.0000	Buried
157	N	B	0.0000	Buried
158	N	B	-0.8645	Soluble
159	F	B	0.0000	Buried
160	Y	B	0.0000	Buried
161	P	B	-1.6137	Soluble
162	R	B	-2.6409	Soluble
163	E	B	-3.1524	Soluble
164	A	B	-2.2788	Soluble
165	K	B	-2.4091	Soluble
166	V	B	-1.3768	Soluble
167	Q	B	-0.9956	Soluble
168	W	B	0.0000	Buried
169	K	B	-0.4529	Soluble
170	V	B	-0.6235	Soluble
171	D	B	-1.3231	Soluble
172	N	B	-1.2467	Soluble
173	A	B	-0.1799	Soluble
174	L	B	0.6133	Aggregation-prone
175	Q	B	-0.2134	Soluble
176	S	B	-0.5383	Soluble
177	G	B	-0.8281	Soluble
178	N	B	-0.7348	Soluble
179	S	B	-1.0995	Soluble
180	Q	B	-1.1950	Soluble
181	E	B	-1.8163	Soluble
182	S	B	-0.9757	Soluble
183	V	B	-0.9071	Soluble
184	T	B	-1.0381	Soluble
185	E	B	-2.1490	Soluble
186	Q	B	-2.0920	Soluble
187	D	B	-2.2083	Soluble
188	S	B	-1.9575	Soluble
189	K	B	-2.7145	Soluble
190	D	B	-2.8482	Soluble
191	S	B	-2.3237	Soluble
192	T	B	-1.6706	Soluble
193	Y	B	0.0000	Buried
194	S	B	0.0000	Buried
195	L	B	0.0000	Buried
196	S	B	0.0000	Buried
197	S	B	0.0000	Buried
198	T	B	-0.5693	Soluble
199	L	B	0.0000	Buried
200	T	B	-0.2308	Soluble
201	L	B	-0.3998	Soluble
202	S	B	-1.0166	Soluble
203	K	B	-2.0364	Soluble
204	A	B	-1.7219	Soluble
205	D	B	-2.4138	Soluble
206	Y	B	0.0000	Buried
207	E	B	-3.6780	Soluble
208	K	B	-3.6009	Soluble
209	H	B	-3.0402	Soluble
210	K	B	-3.4105	Soluble
211	V	B	-1.7176	Soluble
212	Y	B	0.0000	Buried
213	A	B	0.0000	Buried
214	C	B	0.0000	Buried
215	E	B	-1.0581	Soluble
216	V	B	0.0000	Buried
217	T	B	-1.2307	Soluble
218	H	B	0.0000	Buried
219	Q	B	-1.3847	Soluble
220	G	B	-0.3991	Soluble
221	L	B	-0.1934	Soluble
222	S	B	-0.4562	Soluble
223	S	B	-0.3081	Soluble
224	P	B	-0.2697	Soluble
225	V	B	0.3034	Aggregation-prone
226	T	B	-0.2911	Soluble
227	K	B	-0.7756	Soluble
228	S	B	-0.7815	Soluble
229	F	B	0.0000	Buried
230	N	B	-2.5725	Soluble
231	R	B	-3.1806	Soluble
232	G	B	-2.5706	Soluble
233	E	B	-2.3573	Soluble
234	C	B	-1.0782	Soluble

3D Structure — colored by A4D score

Sequence - click residue to focus in viewer | colored by A4D score

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Downloads

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Color Legend (B-factor = A4D Score)

Score > 1.5 — highly aggregation-prone

Score 0.5–1.5 — aggregation-prone

Score ≈ 0 — buried

Score −1 to −0.5 — soluble

Score < −2.5 — highly soluble

pH Structure

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A4D Score Threshold

Highlight residues > threshold in the sequence panel

Threshold: 0.0

CDR Regions

Outline CDR regions in sequence panel

HCDR1

HCDR2

HCDR3

LCDR1

LCDR2

LCDR3

Display Options

pH-Dependent Aggregation Profiles

A4D scores calculated across 11 pH conditions (4.0–9.0, step 0.5). Click a row to view the structure at that pH. The input structure is globular — max score is recommended for pH analysis.

pH	Avg A4D Score	Max A4D Score	Downloads
4.0	-0.6962	2.6043	CSV PDB
4.5	-0.738	2.5379	CSV PDB
5.0	-0.7868	2.4692	CSV PDB
5.5	-0.833	2.3998	CSV PDB
6.0	-0.8657	2.3303	CSV PDB
6.5	-0.8757	2.2612	CSV PDB
7.0	-0.862	2.1933	CSV PDB
7.5	-0.8324	2.1293	CSV PDB
8.0	-0.7939	2.0746	CSV PDB
8.5	-0.7489	2.0359	CSV PDB
9.0	-0.6979	2.0116	CSV PDB