Tocilizumab / 8j6f

A4DAB271_8j6f_H_L | Source PDB: 8j6f | Chains: H, L | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.6933
Max Score
1.965
Min Score
-3.5991
Total Score
-291.17
Score CDR
-0.3217
Score non-CDR
-0.739

Calculation Parameters

Chain Sequence(s) QVQLQESGPGLVRPSQTLSLTCTVSGYSITSDHAWSWVRQPPGRGLEWIGYISYSGITTYNPSLKSRVTMLRDTSKNQFSLRLSSVTAADTAVYYCARSLARTTAMDYWGQGSLVTVSSASTKGPSVFPLAPTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPDIQMTQSPSSLSASVGDRVTITCRASQDISSYLNWYQQKPGKAPKLLIYYTSRLHSGVPSRFSGSGSGTDFTFTISSLQPEDIATYYCQQGNTLPYTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSF 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

Aggregation-prone (score > 0)
Soluble (score < 0)
Buried (score = 0)

Per-Residue A4D Scores

Download CSV
Minimum Score -3.5991
Maximum Score 1.965
Average Score -0.6933
Total Score -291.1685

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

Index Residue Chain A4D Score Classification
1 Q H -1.5136 Soluble
2 V H 0.0000 Buried
3 Q H -1.9198 Soluble
4 L H 0.0000 Buried
5 Q H -1.8775 Soluble
6 E H 0.0000 Buried
7 S H -0.6275 Soluble
8 G H -0.2871 Soluble
9 P H -0.5664 Soluble
11 G H -0.5034 Soluble
12 L H -0.5354 Soluble
13 V H 0.0000 Buried
14 R H -2.3368 Soluble
15 P H -1.5266 Soluble
16 S H -1.4308 Soluble
17 Q H -1.9862 Soluble
18 T H -1.4346 Soluble
19 L H 0.0000 Buried
20 S H -0.7483 Soluble
21 L H 0.0000 Buried
22 T H -0.5419 Soluble
23 C H 0.0000 Buried
24 T H -1.1541 Soluble
25 V H 0.0000 Buried
26 S H -1.2240 Soluble
27 G H -0.8126 Soluble
28 Y H -0.0450 Soluble
29 S H -0.2784 Soluble
30 I H 0.0000 Buried
31 T H -0.1360 Soluble
35 S H -0.3820 Soluble
36 D H -0.6884 Soluble
37 H H -0.5494 Soluble
38 A H 0.2108 Aggregation-prone
39 W H 0.0000 Buried
40 S H 0.0000 Buried
41 W H 0.0000 Buried
42 V H 0.0000 Buried
43 R H 0.0000 Buried
44 Q H -0.8946 Soluble
45 P H -0.9596 Soluble
46 P H -0.9510 Soluble
47 G H -1.5324 Soluble
48 R H -2.5202 Soluble
49 G H -1.6970 Soluble
50 L H 0.0000 Buried
51 E H -1.4945 Soluble
52 W H 0.0000 Buried
53 I H 0.0000 Buried
54 G H 0.0000 Buried
55 Y H 0.7255 Aggregation-prone
56 I H 0.0000 Buried
57 S H 0.0000 Buried
58 Y H 0.5861 Aggregation-prone
59 S H 0.5395 Aggregation-prone
63 G H 0.8363 Aggregation-prone
64 I H 1.9650 Aggregation-prone
65 T H 1.1844 Aggregation-prone
66 T H 0.3861 Aggregation-prone
67 Y H -0.2119 Soluble
68 N H -0.8472 Soluble
69 P H -0.9896 Soluble
70 S H -1.0370 Soluble
71 L H -0.8707 Soluble
72 K H -1.8599 Soluble
74 S H -1.1816 Soluble
75 R H -1.2489 Soluble
76 V H 0.0000 Buried
77 T H -0.5824 Soluble
78 M H 0.0000 Buried
79 L H 0.2134 Aggregation-prone
80 R H -0.5511 Soluble
81 D H -1.7244 Soluble
82 T H -1.3380 Soluble
83 S H -1.5494 Soluble
84 K H -2.3349 Soluble
85 N H -1.5161 Soluble
86 Q H 0.0000 Buried
87 F H 0.0000 Buried
88 S H 0.0000 Buried
89 L H 0.0000 Buried
90 R H -1.1161 Soluble
91 L H 0.0000 Buried
92 S H -1.0173 Soluble
93 S H -1.2084 Soluble
94 V H 0.0000 Buried
95 T H -0.6458 Soluble
96 A H -0.2745 Soluble
97 A H 0.0430 Aggregation-prone
98 D H 0.0000 Buried
99 T H 0.0604 Aggregation-prone
100 A H 0.0000 Buried
101 V H 0.1362 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 S H 0.0000 Buried
108 L H -0.4677 Soluble
109 A H -0.9959 Soluble
110 R H -1.7995 Soluble
112 T H 0.0000 Buried
113 T H -0.5491 Soluble
114 A H 0.0000 Buried
115 M H 0.0000 Buried
116 D H -0.0938 Soluble
117 Y H -0.1849 Soluble
118 W H 0.0000 Buried
119 G H 0.0000 Buried
120 Q H -1.9854 Soluble
121 G H 0.0000 Buried
122 S H -0.3572 Soluble
123 L H 0.0763 Aggregation-prone
124 V H 0.0000 Buried
125 T H -0.3172 Soluble
126 V H 0.0000 Buried
127 S H -0.7157 Soluble
128 S H -0.8525 Soluble
129 A H -0.6600 Soluble
130 S H -0.8358 Soluble
131 T H -1.2590 Soluble
132 K H -1.7570 Soluble
133 G H -1.6554 Soluble
134 P H 0.0000 Buried
135 S H -0.5870 Soluble
136 V H 0.0000 Buried
137 F H -0.8235 Soluble
138 P H -1.1946 Soluble
139 L H 0.0000 Buried
140 A H -0.8568 Soluble
141 P H -0.4706 Soluble
142 T H -0.2360 Soluble
143 A H -0.1450 Soluble
144 A H 0.0000 Buried
145 L H 0.0000 Buried
146 G H 0.0000 Buried
147 C H 0.0000 Buried
148 L H 0.0000 Buried
149 V H 0.0000 Buried
150 K H 0.0000 Buried
151 D H -0.9071 Soluble
152 Y H 0.0000 Buried
153 F H -0.4392 Soluble
154 P H 0.0000 Buried
155 E H -0.8017 Soluble
156 P H -0.7166 Soluble
157 V H -0.7888 Soluble
158 T H -0.4944 Soluble
159 V H 0.0000 Buried
160 S H -0.5169 Soluble
161 W H 0.0000 Buried
162 N H -0.7701 Soluble
163 S H -0.7234 Soluble
164 G H -0.6213 Soluble
165 A H -0.1903 Soluble
166 L H 0.0687 Aggregation-prone
167 T H -0.0638 Soluble
168 S H -0.2092 Soluble
169 G H -0.1419 Soluble
170 V H 0.4969 Aggregation-prone
171 H H 0.0000 Buried
172 T H -0.0164 Soluble
173 F H 0.0000 Buried
174 P H -0.4526 Soluble
175 A H 0.1807 Aggregation-prone
176 V H 0.7764 Aggregation-prone
177 L H 1.5593 Aggregation-prone
178 Q H 0.3304 Aggregation-prone
179 S H -0.0647 Soluble
180 S H -0.1953 Soluble
181 G H 0.2168 Aggregation-prone
182 L H 0.0000 Buried
183 Y H 0.3869 Aggregation-prone
184 S H 0.0000 Buried
185 L H 0.0000 Buried
186 S H 0.0000 Buried
187 S H 0.0000 Buried
188 V H 0.0000 Buried
189 V H 0.0000 Buried
190 T H -0.0301 Soluble
191 V H 0.0000 Buried
192 P H -0.3993 Soluble
193 S H -0.4432 Soluble
194 S H -0.5401 Soluble
195 S H -0.6205 Soluble
196 L H -0.7816 Soluble
197 G H -1.0525 Soluble
198 T H -0.7241 Soluble
199 Q H -1.1721 Soluble
200 T H -1.1571 Soluble
201 Y H 0.0000 Buried
202 I H -1.0855 Soluble
203 C H 0.0000 Buried
204 N H -1.7211 Soluble
205 V H 0.0000 Buried
206 N H -2.0517 Soluble
207 H H 0.0000 Buried
208 K H -2.2762 Soluble
209 P H -1.5108 Soluble
210 S H -1.7845 Soluble
211 N H -2.4289 Soluble
212 T H -2.1966 Soluble
213 K H -2.7808 Soluble
214 V H -1.7312 Soluble
215 D H -2.6537 Soluble
216 K H -2.1474 Soluble
217 K H -2.4130 Soluble
218 V H 0.0000 Buried
219 E H -2.4691 Soluble
220 P H -1.2198 Soluble
1 D L -2.1225 Soluble
2 I L -1.9386 Soluble
3 Q L -1.9721 Soluble
4 M L 0.0000 Buried
5 T L -0.9655 Soluble
6 Q L 0.0000 Buried
7 S L -0.7234 Soluble
8 P L -0.6017 Soluble
9 S L -0.8006 Soluble
10 S L -0.8364 Soluble
11 L L -0.6017 Soluble
12 S L -0.8486 Soluble
13 A L 0.0000 Buried
14 S L -0.9217 Soluble
15 V L -0.0602 Soluble
16 G L -1.2220 Soluble
17 D L -2.5973 Soluble
18 R L -2.7422 Soluble
19 V L 0.0000 Buried
20 T L -0.7190 Soluble
21 I L 0.0000 Buried
22 T L -0.7682 Soluble
23 C L 0.0000 Buried
24 R L -2.3277 Soluble
25 A L -2.0003 Soluble
26 S L -1.8949 Soluble
27 Q L -2.6137 Soluble
28 D L -2.9013 Soluble
29 I L 0.0000 Buried
36 S L -1.0537 Soluble
37 S L -0.4196 Soluble
38 Y L -0.2207 Soluble
39 L L 0.0000 Buried
40 N L 0.0000 Buried
41 W L 0.0000 Buried
42 Y L 0.0000 Buried
43 Q L -0.8171 Soluble
44 Q L 0.0000 Buried
45 K L -1.4965 Soluble
46 P L -1.3225 Soluble
47 G L -1.6290 Soluble
48 K L -2.4237 Soluble
49 A L -1.4594 Soluble
50 P L 0.0000 Buried
51 K L -1.0109 Soluble
52 L L 0.0000 Buried
53 L L 0.0000 Buried
54 I L 0.0000 Buried
55 Y L -0.1720 Soluble
56 Y L -0.3156 Soluble
57 T L 0.0000 Buried
65 S L -0.9622 Soluble
66 R L -1.6916 Soluble
67 L L -0.6230 Soluble
68 H L -0.6256 Soluble
69 S L -0.5823 Soluble
70 G L -0.5370 Soluble
71 V L -0.1974 Soluble
72 P L -0.3049 Soluble
74 S L -0.3556 Soluble
75 R L -0.7472 Soluble
76 F L 0.0000 Buried
77 S L -0.5725 Soluble
78 G L -0.4948 Soluble
79 S L -0.8500 Soluble
80 G L -1.1575 Soluble
83 S L -1.2896 Soluble
84 G L 0.0000 Buried
85 T L -2.3122 Soluble
86 D L -2.6891 Soluble
87 F L 0.0000 Buried
88 T L -0.7656 Soluble
89 F L 0.0000 Buried
90 T L -0.8489 Soluble
91 I L 0.0000 Buried
92 S L -1.5875 Soluble
93 S L -1.4710 Soluble
94 L L 0.0000 Buried
95 Q L -1.0387 Soluble
96 P L -1.7319 Soluble
97 E L -1.7384 Soluble
98 D L 0.0000 Buried
99 I L 0.0000 Buried
100 A L 0.0000 Buried
101 T L -1.1466 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 G L -0.4129 Soluble
108 N L -1.2881 Soluble
109 T L -0.5359 Soluble
114 L L -0.0507 Soluble
115 P L -0.7710 Soluble
116 Y L -0.5845 Soluble
117 T L -1.0087 Soluble
118 F L 0.0000 Buried
119 G L 0.0000 Buried
120 Q L -1.5757 Soluble
121 G L -1.2949 Soluble
122 T L 0.0000 Buried
123 K L -1.6704 Soluble
124 V L 0.0000 Buried
125 E L -0.9578 Soluble
126 I L 0.0000 Buried
127 K L -0.8960 Soluble
128 R L -0.8568 Soluble
129 T L 0.1828 Aggregation-prone
130 V L 1.1898 Aggregation-prone
131 A L 0.3491 Aggregation-prone
132 A L 0.1348 Aggregation-prone
133 P L 0.0000 Buried
134 S L -0.1447 Soluble
135 V L 0.0000 Buried
136 F L 0.2086 Aggregation-prone
137 I L 0.1366 Aggregation-prone
138 F L 0.0000 Buried
139 P L -0.5728 Soluble
140 P L 0.0000 Buried
141 S L -2.1069 Soluble
142 D L -3.1907 Soluble
143 E L -3.3896 Soluble
144 Q L -2.7708 Soluble
145 L L 0.0000 Buried
146 K L -2.4229 Soluble
147 S L -1.8759 Soluble
148 G L -1.2425 Soluble
149 T L -1.2184 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 -0.8357 Soluble
159 F L 0.0000 Buried
160 Y L -0.6343 Soluble
161 P L -1.4945 Soluble
162 R L -3.0378 Soluble
163 E L -3.3359 Soluble
164 A L -2.4518 Soluble
165 K L -2.7919 Soluble
166 V L -1.7308 Soluble
167 Q L -1.5871 Soluble
168 W L 0.0000 Buried
169 K L -0.5966 Soluble
170 V L 0.5491 Aggregation-prone
171 D L -1.1799 Soluble
172 N L -1.8239 Soluble
173 A L -1.0207 Soluble
174 L L -0.9222 Soluble
175 Q L -1.6443 Soluble
176 S L -0.9904 Soluble
177 G L -1.2183 Soluble
178 N L -1.0985 Soluble
179 S L -1.2597 Soluble
180 Q L -1.1496 Soluble
181 E L -2.0793 Soluble
182 S L -0.8292 Soluble
183 V L -0.7447 Soluble
184 T L -0.7935 Soluble
185 E L -1.5128 Soluble
186 Q L 0.0000 Buried
187 D L -2.7471 Soluble
188 S L -2.5136 Soluble
189 K L -3.2774 Soluble
190 D L -3.2720 Soluble
191 S L 0.0000 Buried
192 T L 0.0000 Buried
193 Y L -1.0535 Soluble
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 0.0000 Buried
199 L L 0.0000 Buried
200 T L -0.4612 Soluble
201 L L -0.8393 Soluble
202 S L -1.6124 Soluble
203 K L -2.7240 Soluble
204 A L -2.3092 Soluble
205 D L -3.1171 Soluble
206 Y L -2.8574 Soluble
207 E L -3.5991 Soluble
208 K L -3.4785 Soluble
209 H L -2.6763 Soluble
210 K L -2.0015 Soluble
211 V L -0.2770 Soluble
212 Y L 0.0000 Buried
213 A L 0.0000 Buried
214 C L 0.0000 Buried
215 E L -1.0535 Soluble
216 V L 0.0000 Buried
217 T L -1.3446 Soluble
218 H L 0.0000 Buried
219 Q L -1.7671 Soluble
220 G L -0.4444 Soluble
221 L L -0.3791 Soluble
222 S L -0.4922 Soluble
223 S L -0.4564 Soluble
224 P L -0.6382 Soluble
225 V L 0.0106 Aggregation-prone
226 T L -0.2291 Soluble
227 K L -0.5383 Soluble
228 S L -0.3155 Soluble
229 F L -0.4261 Soluble

3D Structure — colored by A4D score

Sequence - click residue to focus in viewer  |  colored by A4D score
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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
CDR Regions
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 -0.7502 2.7399 CSV PDB
4.5 -0.7939 2.7399 CSV PDB
5.0 -0.8448 2.7399 CSV PDB
5.5 -0.8939 2.7399 CSV PDB
6.0 -0.9316 2.7399 CSV PDB
6.5 -0.9501 2.7399 CSV PDB
7.0 -0.9496 2.7399 CSV PDB
7.5 -0.9365 2.7399 CSV PDB
8.0 -0.9164 2.7398 CSV PDB
8.5 -0.8899 2.7394 CSV PDB
9.0 -0.8554 2.7383 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH