Bezlotoxumab / 4np4

Calculation Parameters

Chain Sequence(s)	`EVQLVQSGAEVKKSGESLKISCKGSGYSFTSYWIGWVRQMPGKGLEWMGIFYPGDSSTRYSPSFQGQVTISADKSVNTAYLQWSSLKASDTAMYYCARRRNWGNAFDIWGQGTMVTVSSASTKGPSVFPLAPSSTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSEIVLTQSPGTLSLSPGERATLSCRASQSVSSSYLAWYQQKPGQAPRLLIYGASSRATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGSSTWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG` input.pdb
Selected Chain(s)	H (Heavy), L (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 -3.5168

Maximum Score 1.1487

Average Score -0.7213

Total Score -308.7327

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

Classification:

Index	Residue	Chain	A4D Score	Classification
1	E	H	-2.1460	Soluble
2	V	H	-1.3579	Soluble
3	Q	H	-1.4415	Soluble
4	L	H	0.0000	Buried
5	V	H	0.7742	Aggregation-prone
6	Q	H	0.0000	Buried
7	S	H	-0.4074	Soluble
8	G	H	-0.3406	Soluble
9	A	H	-0.0265	Soluble
11	E	H	-0.0728	Soluble
12	V	H	0.5423	Aggregation-prone
13	K	H	-1.0784	Soluble
14	K	H	-2.3117	Soluble
15	S	H	-2.0113	Soluble
16	G	H	-1.9210	Soluble
17	E	H	-1.9214	Soluble
18	S	H	-1.6820	Soluble
19	L	H	0.0000	Buried
20	K	H	-2.0505	Soluble
21	I	H	0.0000	Buried
22	S	H	-0.5435	Soluble
23	C	H	0.0000	Buried
24	K	H	-0.5188	Soluble
25	G	H	0.0000	Buried
26	S	H	-0.8967	Soluble
27	G	H	-1.2775	Soluble
28	Y	H	-0.6364	Soluble
29	S	H	-0.3260	Soluble
30	F	H	0.0000	Buried
35	T	H	-0.6729	Soluble
36	S	H	-0.5647	Soluble
37	Y	H	-0.1913	Soluble
38	W	H	-0.2780	Soluble
39	I	H	0.0000	Buried
40	G	H	0.0000	Buried
41	W	H	0.0000	Buried
42	V	H	0.0000	Buried
43	R	H	-0.6649	Soluble
44	Q	H	-0.8453	Soluble
45	M	H	-0.7548	Soluble
46	P	H	-0.9130	Soluble
47	G	H	-1.3941	Soluble
48	K	H	-2.3016	Soluble
49	G	H	-1.5253	Soluble
50	L	H	0.0000	Buried
51	E	H	-1.0874	Soluble
52	W	H	0.0000	Buried
53	M	H	0.0000	Buried
54	G	H	0.0000	Buried
55	I	H	0.0000	Buried
56	F	H	0.0000	Buried
57	Y	H	-0.7014	Soluble
58	P	H	-0.9089	Soluble
59	G	H	-1.3503	Soluble
62	D	H	-2.0743	Soluble
63	S	H	-1.1655	Soluble
64	S	H	-1.1305	Soluble
65	T	H	-1.1001	Soluble
66	R	H	-1.9367	Soluble
67	Y	H	-1.2154	Soluble
68	S	H	-0.9582	Soluble
69	P	H	-1.1191	Soluble
70	S	H	-0.9277	Soluble
71	F	H	0.0000	Buried
72	Q	H	-2.0421	Soluble
74	G	H	-1.5170	Soluble
75	Q	H	-1.6692	Soluble
76	V	H	0.0000	Buried
77	T	H	-1.0732	Soluble
78	I	H	0.0000	Buried
79	S	H	-0.4337	Soluble
80	A	H	-0.7313	Soluble
81	D	H	-1.4347	Soluble
82	K	H	-1.8797	Soluble
83	S	H	-0.9014	Soluble
84	V	H	-0.3453	Soluble
85	N	H	-0.8838	Soluble
86	T	H	0.0000	Buried
87	A	H	0.0000	Buried
88	Y	H	-0.6631	Soluble
89	L	H	0.0000	Buried
90	Q	H	-1.5416	Soluble
91	W	H	0.0000	Buried
92	S	H	-1.2681	Soluble
93	S	H	-1.5849	Soluble
94	L	H	0.0000	Buried
95	K	H	-2.3805	Soluble
96	A	H	-1.2879	Soluble
97	S	H	-0.6709	Soluble
98	D	H	0.0000	Buried
99	T	H	-0.2116	Soluble
100	A	H	0.0000	Buried
101	M	H	0.0409	Aggregation-prone
102	Y	H	0.0000	Buried
103	Y	H	0.0000	Buried
104	C	H	0.0000	Buried
105	A	H	0.0000	Buried
106	R	H	0.0000	Buried
107	R	H	-0.4667	Soluble
108	R	H	-0.7425	Soluble
109	N	H	-0.9880	Soluble
110	W	H	0.3780	Aggregation-prone
112	G	H	0.0000	Buried
113	N	H	0.0000	Buried
114	A	H	0.0000	Buried
115	F	H	0.0000	Buried
116	D	H	-0.6986	Soluble
117	I	H	-0.4537	Soluble
118	W	H	0.0000	Buried
119	G	H	0.0000	Buried
120	Q	H	-1.1798	Soluble
121	G	H	-0.5359	Soluble
122	T	H	0.0000	Buried
123	M	H	0.1564	Aggregation-prone
124	V	H	0.0000	Buried
125	T	H	0.0000	Buried
126	V	H	0.0000	Buried
127	S	H	-0.9671	Soluble
128	S	H	-1.1876	Soluble
129	A	H	-0.7517	Soluble
130	S	H	-0.6871	Soluble
131	T	H	-0.6652	Soluble
132	K	H	-1.1616	Soluble
133	G	H	-1.3344	Soluble
134	P	H	0.0000	Buried
135	S	H	-0.3833	Soluble
136	V	H	0.0000	Buried
137	F	H	0.0000	Buried
138	P	H	-1.4125	Soluble
139	L	H	0.0000	Buried
140	A	H	-1.2654	Soluble
141	P	H	0.0000	Buried
142	S	H	-0.7879	Soluble
143	S	H	-0.3406	Soluble
144	T	H	-0.3052	Soluble
145	A	H	0.0000	Buried
146	A	H	0.0000	Buried
147	L	H	0.0000	Buried
148	G	H	0.0000	Buried
149	C	H	0.0000	Buried
150	L	H	0.0000	Buried
151	V	H	0.0000	Buried
152	K	H	0.0000	Buried
153	D	H	-0.3088	Soluble
154	Y	H	0.0000	Buried
155	F	H	0.0000	Buried
156	P	H	0.0000	Buried
157	E	H	-0.7389	Soluble
158	P	H	-1.0080	Soluble
159	V	H	-0.7747	Soluble
160	T	H	-0.6280	Soluble
161	V	H	-0.1532	Soluble
162	S	H	-0.3677	Soluble
163	W	H	0.0000	Buried
164	N	H	-0.7037	Soluble
165	S	H	-0.6359	Soluble
166	G	H	-0.4702	Soluble
167	A	H	-0.2042	Soluble
168	L	H	-0.0056	Soluble
169	T	H	-0.1399	Soluble
170	S	H	-0.3458	Soluble
171	G	H	-0.3576	Soluble
172	V	H	0.2276	Aggregation-prone
173	H	H	0.0000	Buried
174	T	H	0.0717	Aggregation-prone
175	F	H	0.0000	Buried
176	P	H	-0.3302	Soluble
177	A	H	0.3186	Aggregation-prone
178	V	H	0.3549	Aggregation-prone
179	L	H	1.1487	Aggregation-prone
180	Q	H	0.1921	Aggregation-prone
181	S	H	-0.0541	Soluble
182	S	H	-0.1840	Soluble
183	G	H	-0.0023	Soluble
184	L	H	0.0341	Aggregation-prone
185	Y	H	0.0000	Buried
186	S	H	0.0000	Buried
187	L	H	0.0000	Buried
188	S	H	0.0000	Buried
189	S	H	0.0000	Buried
190	V	H	0.0000	Buried
191	V	H	0.0000	Buried
192	T	H	-0.1416	Soluble
193	V	H	0.0000	Buried
194	P	H	-0.4836	Soluble
195	S	H	-0.4758	Soluble
196	S	H	-0.5205	Soluble
197	S	H	-0.5859	Soluble
198	L	H	-0.7543	Soluble
199	G	H	-1.0082	Soluble
200	T	H	-0.7031	Soluble
201	Q	H	-1.2182	Soluble
202	T	H	-1.1476	Soluble
203	Y	H	0.0000	Buried
204	I	H	-1.4174	Soluble
205	C	H	0.0000	Buried
206	N	H	-1.5664	Soluble
207	V	H	0.0000	Buried
208	N	H	-1.9942	Soluble
209	H	H	0.0000	Buried
210	K	H	-2.7990	Soluble
211	P	H	-1.6660	Soluble
212	S	H	-1.7943	Soluble
213	N	H	-2.6171	Soluble
214	T	H	-2.0496	Soluble
215	K	H	-2.7543	Soluble
216	V	H	-1.8268	Soluble
217	D	H	-2.6556	Soluble
218	K	H	-2.3290	Soluble
219	R	H	-2.7904	Soluble
220	V	H	0.0000	Buried
221	E	H	-2.9734	Soluble
222	P	H	-2.1880	Soluble
223	K	H	-2.5771	Soluble
224	S	H	-1.3682	Soluble
1	E	L	-1.5321	Soluble
2	I	L	-0.1626	Soluble
3	V	L	0.7141	Aggregation-prone
4	L	L	0.0000	Buried
5	T	L	-0.7337	Soluble
6	Q	L	0.0000	Buried
7	S	L	-0.9977	Soluble
8	P	L	-0.6076	Soluble
9	G	L	-0.9904	Soluble
10	T	L	-0.5210	Soluble
11	L	L	-0.3154	Soluble
12	S	L	-0.4482	Soluble
13	L	L	-0.8446	Soluble
14	S	L	-1.3439	Soluble
15	P	L	-1.7795	Soluble
16	G	L	-2.2025	Soluble
17	E	L	-2.8285	Soluble
18	R	L	-3.1588	Soluble
19	A	L	0.0000	Buried
20	T	L	-0.6632	Soluble
21	L	L	0.0000	Buried
22	S	L	-0.9369	Soluble
23	C	L	0.0000	Buried
24	R	L	-2.3380	Soluble
25	A	L	0.0000	Buried
26	S	L	-0.9572	Soluble
27	Q	L	-1.6490	Soluble
28	S	L	-1.2033	Soluble
29	V	L	-0.6149	Soluble
30	S	L	-0.0789	Soluble
36	S	L	-0.2131	Soluble
37	S	L	0.2664	Aggregation-prone
38	Y	L	0.5787	Aggregation-prone
39	L	L	0.0000	Buried
40	A	L	0.0000	Buried
41	W	L	0.0000	Buried
42	Y	L	0.0000	Buried
43	Q	L	0.0000	Buried
44	Q	L	0.0000	Buried
45	K	L	-1.4411	Soluble
46	P	L	-1.2256	Soluble
47	G	L	-1.2523	Soluble
48	Q	L	-2.0122	Soluble
49	A	L	-1.4212	Soluble
50	P	L	0.0000	Buried
51	R	L	-1.3526	Soluble
52	L	L	0.0000	Buried
53	L	L	0.0000	Buried
54	I	L	0.0000	Buried
55	Y	L	-0.1073	Soluble
56	G	L	-0.0221	Soluble
57	A	L	0.0000	Buried
65	S	L	-0.6982	Soluble
66	S	L	-0.7616	Soluble
67	R	L	-1.5393	Soluble
68	A	L	0.0000	Buried
69	T	L	-0.5611	Soluble
70	G	L	-0.8119	Soluble
71	I	L	-0.9639	Soluble
72	P	L	-1.2391	Soluble
74	D	L	-2.1879	Soluble
75	R	L	-1.9255	Soluble
76	F	L	0.0000	Buried
77	S	L	-0.9472	Soluble
78	G	L	0.0000	Buried
79	S	L	-0.6621	Soluble
80	G	L	-1.0719	Soluble
83	S	L	-1.0215	Soluble
84	G	L	-1.1215	Soluble
85	T	L	-1.7194	Soluble
86	D	L	-2.1580	Soluble
87	F	L	0.0000	Buried
88	T	L	-0.7868	Soluble
89	L	L	0.0000	Buried
90	T	L	-0.8091	Soluble
91	I	L	0.0000	Buried
92	S	L	-2.3731	Soluble
93	R	L	-3.2240	Soluble
94	L	L	0.0000	Buried
95	E	L	-1.8463	Soluble
96	P	L	-1.3628	Soluble
97	E	L	-2.1488	Soluble
98	D	L	0.0000	Buried
99	F	L	0.0000	Buried
100	A	L	0.0000	Buried
101	V	L	-0.4740	Soluble
102	Y	L	0.0000	Buried
103	Y	L	0.0000	Buried
104	C	L	0.0000	Buried
105	Q	L	0.0000	Buried
106	Q	L	0.0000	Buried
107	Y	L	0.2866	Aggregation-prone
108	G	L	-0.0380	Soluble
109	S	L	-0.4315	Soluble
114	S	L	-0.4799	Soluble
115	T	L	-0.5280	Soluble
116	W	L	0.0000	Buried
117	T	L	0.0687	Aggregation-prone
118	F	L	0.0798	Aggregation-prone
119	G	L	0.0000	Buried
120	Q	L	-1.5138	Soluble
121	G	L	0.0000	Buried
122	T	L	0.0000	Buried
123	K	L	-0.9946	Soluble
124	V	L	0.0000	Buried
125	E	L	0.0000	Buried
126	I	L	-0.5723	Soluble
127	K	L	-0.9817	Soluble
128	R	L	-0.8079	Soluble
129	T	L	0.0997	Aggregation-prone
130	V	L	0.8107	Aggregation-prone
131	A	L	0.1483	Aggregation-prone
132	A	L	-0.0505	Soluble
133	P	L	0.0000	Buried
134	S	L	-0.1108	Soluble
135	V	L	0.0000	Buried
136	F	L	0.1204	Aggregation-prone
137	I	L	0.1184	Aggregation-prone
138	F	L	0.0000	Buried
139	P	L	-0.5355	Soluble
140	P	L	0.0000	Buried
141	S	L	-1.8425	Soluble
142	D	L	-3.1802	Soluble
143	E	L	-3.0999	Soluble
144	Q	L	0.0000	Buried
145	L	L	-2.2340	Soluble
146	K	L	-2.8641	Soluble
147	S	L	-1.8042	Soluble
148	G	L	-1.1041	Soluble
149	T	L	-0.7841	Soluble
150	A	L	0.0000	Buried
151	S	L	0.0000	Buried
152	V	L	0.0000	Buried
153	V	L	0.0000	Buried
154	C	L	0.0000	Buried
155	L	L	0.0000	Buried
156	L	L	0.0000	Buried
157	N	L	0.0000	Buried
158	N	L	-0.7784	Soluble
159	F	L	0.0000	Buried
160	Y	L	0.0000	Buried
161	P	L	-1.6275	Soluble
162	R	L	-3.0080	Soluble
163	E	L	-3.2511	Soluble
164	A	L	-2.3423	Soluble
165	K	L	-2.3210	Soluble
166	V	L	-1.0970	Soluble
167	Q	L	-0.5690	Soluble
168	W	L	0.0000	Buried
169	K	L	-0.4644	Soluble
170	V	L	0.0000	Buried
171	D	L	-1.8242	Soluble
172	N	L	-1.2723	Soluble
173	A	L	-0.1931	Soluble
174	L	L	0.7540	Aggregation-prone
175	Q	L	-0.2691	Soluble
176	S	L	-0.6393	Soluble
177	G	L	-1.3618	Soluble
178	N	L	-1.7113	Soluble
179	S	L	-1.8092	Soluble
180	Q	L	-2.1482	Soluble
181	E	L	-2.2086	Soluble
182	S	L	-1.0693	Soluble
183	V	L	-0.6559	Soluble
184	T	L	-0.8861	Soluble
185	E	L	-2.2109	Soluble
186	Q	L	-1.9745	Soluble
187	D	L	-2.1988	Soluble
188	S	L	-1.9889	Soluble
189	K	L	-2.7228	Soluble
190	D	L	-2.5518	Soluble
191	S	L	-1.9935	Soluble
192	T	L	0.0000	Buried
193	Y	L	0.0000	Buried
194	S	L	0.0000	Buried
195	L	L	0.0000	Buried
196	S	L	0.0000	Buried
197	S	L	0.0000	Buried
198	T	L	-0.9736	Soluble
199	L	L	0.0000	Buried
200	T	L	-0.6785	Soluble
201	L	L	-0.6908	Soluble
202	S	L	-0.8587	Soluble
203	K	L	-1.8078	Soluble
204	A	L	-1.6235	Soluble
205	D	L	-2.1211	Soluble
206	Y	L	0.0000	Buried
207	E	L	-3.5168	Soluble
208	K	L	-3.4830	Soluble
209	H	L	-3.0694	Soluble
210	K	L	-3.1902	Soluble
211	V	L	-1.5868	Soluble
212	Y	L	0.0000	Buried
213	A	L	0.0000	Buried
214	C	L	0.0000	Buried
215	E	L	-0.8215	Soluble
216	V	L	0.0000	Buried
217	T	L	-1.2689	Soluble
218	H	L	0.0000	Buried
219	Q	L	-1.3577	Soluble
220	G	L	-0.3332	Soluble
221	L	L	-0.2059	Soluble
222	S	L	-0.4215	Soluble
223	S	L	-0.4365	Soluble
224	P	L	-0.6575	Soluble
225	V	L	-0.0721	Soluble
226	T	L	-0.5152	Soluble
227	K	L	-0.7410	Soluble
228	S	L	-0.5669	Soluble
229	F	L	-0.9877	Soluble
230	N	L	-2.2100	Soluble
231	R	L	-2.4643	Soluble
232	G	L	-1.4791	Soluble

3D Structure — colored by A4D score

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

Load structure to view sequence…

Downloads

Download PDB View in RCSB

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

Load structure at specific pH condition

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	-0.8027	2.397	CSV PDB
4.5	-0.8415	2.397	CSV PDB
5.0	-0.8884	2.397	CSV PDB
5.5	-0.934	2.397	CSV PDB
6.0	-0.9669	2.397	CSV PDB
6.5	-0.978	2.397	CSV PDB
7.0	-0.966	2.3969	CSV PDB
7.5	-0.9378	2.3969	CSV PDB
8.0	-0.9006	2.3969	CSV PDB
8.5	-0.8577	2.3968	CSV PDB
9.0	-0.8096	2.3965	CSV PDB