Canakinumab / 5bvp

A4DAB057_5bvp_H_L | Source PDB: 5bvp | Chains: H, L | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.755
Max Score
1.6074
Min Score
-3.7954
Total Score
-326.17
Score CDR
-0.3945
Score non-CDR
-0.7969

Calculation Parameters

Chain Sequence(s) VQLVESGGGVVQPGRSLRLSCAASGFTFSVYGMNWVRQAPGKGLEWVAIIWYDGDNQYYADSVKGRFTISRDNSKNTLYLQMNGLRAEDTAVYYCARDLRTGPFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSEIVLTQSPDFQSVTPKEKVTITCRASQSIGSSLHWYQQKPDQSPKLLIKYASQSFSGVPSRFSGSGSGTDFTLTINSLEAEDAAAYYCHQSSSLPFTFGPGTKVDIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE 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 -3.7954
Maximum Score 1.6074
Average Score -0.755
Total Score -326.1716

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

Index Residue Chain A4D Score Classification
2 V H 0.9805 Aggregation-prone
3 Q H -0.3670 Soluble
4 L H 0.0000 Buried
5 V H 0.1865 Aggregation-prone
6 E H 0.0000 Buried
7 S H -0.5214 Soluble
8 G H -0.7105 Soluble
9 G H -0.1247 Soluble
11 G H 0.5598 Aggregation-prone
12 V H 0.9543 Aggregation-prone
13 V H 0.0000 Buried
14 Q H -2.0158 Soluble
15 P H -2.3257 Soluble
16 G H -2.3232 Soluble
17 R H -2.8794 Soluble
18 S H -2.0207 Soluble
19 L H -1.4633 Soluble
20 R H -2.2166 Soluble
21 L H 0.0000 Buried
22 S H -0.5897 Soluble
23 C H 0.0000 Buried
24 A H -0.3981 Soluble
25 A H 0.0000 Buried
26 S H -0.3508 Soluble
27 G H -0.0659 Soluble
28 F H 0.4408 Aggregation-prone
29 T H 0.6315 Aggregation-prone
30 F H 0.0000 Buried
35 S H 0.1809 Aggregation-prone
36 V H 1.6074 Aggregation-prone
37 Y H 0.9989 Aggregation-prone
38 G H 0.0000 Buried
39 M H 0.0000 Buried
40 N 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 -0.7408 Soluble
45 A H -1.1375 Soluble
46 P H -0.9689 Soluble
47 G H -1.6922 Soluble
48 K H -2.2465 Soluble
49 G H -1.3720 Soluble
50 L H 0.0000 Buried
51 E H -0.8702 Soluble
52 W H 0.0000 Buried
53 V H 0.0000 Buried
54 A H 0.0000 Buried
55 I H 0.0000 Buried
56 I H 0.0000 Buried
57 W H -0.7115 Soluble
58 Y H 0.0409 Aggregation-prone
59 D H -1.9626 Soluble
62 G H -2.1403 Soluble
63 D H -3.0122 Soluble
64 N H -2.5110 Soluble
65 Q H -1.3412 Soluble
66 Y H -0.2691 Soluble
67 Y H -0.7901 Soluble
68 A H -1.4700 Soluble
69 D H -2.7199 Soluble
70 S H -1.8856 Soluble
71 V H 0.0000 Buried
72 K H -2.6242 Soluble
74 G H -1.8078 Soluble
75 R H -1.5991 Soluble
76 F H 0.0000 Buried
77 T H -0.9795 Soluble
78 I H 0.0000 Buried
79 S H -0.8113 Soluble
80 R H -1.1772 Soluble
81 D H -1.6179 Soluble
82 N H -1.4669 Soluble
83 S H -1.5064 Soluble
84 K H -2.2793 Soluble
85 N H -1.5748 Soluble
86 T H -0.9795 Soluble
87 L H 0.0000 Buried
88 Y H -0.6039 Soluble
89 L H 0.0000 Buried
90 Q H -1.5834 Soluble
91 M H 0.0000 Buried
92 N H -1.9136 Soluble
93 G H -1.7878 Soluble
94 L H 0.0000 Buried
95 R H -2.9128 Soluble
96 A H -1.8704 Soluble
97 E H -2.3508 Soluble
98 D H 0.0000 Buried
99 T H -0.5772 Soluble
100 A H 0.0000 Buried
101 V H 0.1403 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 D H 0.0000 Buried
108 L H -0.5198 Soluble
109 R H -1.3689 Soluble
110 T H -0.6543 Soluble
113 G H 0.0000 Buried
114 P H 0.0000 Buried
115 F H 0.0000 Buried
116 D H 0.0000 Buried
117 Y H 0.5221 Aggregation-prone
118 W H -0.0172 Soluble
119 G H 0.0000 Buried
120 Q H -1.5684 Soluble
121 G H -0.6583 Soluble
122 T H 0.1023 Aggregation-prone
123 L H 0.9472 Aggregation-prone
124 V H 0.0000 Buried
125 T H 0.0000 Buried
126 V H 0.0000 Buried
127 S H -0.8393 Soluble
128 S H -0.7694 Soluble
129 A H -0.3637 Soluble
130 S H -0.4522 Soluble
131 T H -0.5103 Soluble
132 K H -1.0964 Soluble
133 G H -1.3377 Soluble
134 P H 0.0000 Buried
135 S H -0.4748 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -1.3537 Soluble
139 L H 0.0000 Buried
140 A H -1.2460 Soluble
141 P H 0.0000 Buried
142 S H -1.2835 Soluble
143 S H -1.4822 Soluble
144 K H -1.9336 Soluble
145 S H -1.2130 Soluble
146 T H -0.9557 Soluble
147 S H -0.8174 Soluble
148 G H -0.7903 Soluble
149 G H -0.6267 Soluble
150 T H -0.4632 Soluble
151 A H 0.0000 Buried
152 A H 0.0000 Buried
153 L H 0.0000 Buried
154 G H 0.0000 Buried
155 C H 0.0000 Buried
156 L H 0.0000 Buried
157 V H 0.0000 Buried
158 K H -0.2857 Soluble
159 D H -0.3966 Soluble
160 Y H 0.0000 Buried
161 F H 0.0000 Buried
162 P H -0.5642 Soluble
163 E H -0.6791 Soluble
164 P H -0.9404 Soluble
165 V H -0.7786 Soluble
166 T H -0.6366 Soluble
167 V H -0.3820 Soluble
168 S H -0.4055 Soluble
169 W H 0.0000 Buried
170 N H -0.7527 Soluble
171 S H -0.6570 Soluble
172 G H -0.5498 Soluble
173 A H -0.2435 Soluble
174 L H 0.0213 Aggregation-prone
175 T H -0.1625 Soluble
176 S H -0.1566 Soluble
177 G H -0.1500 Soluble
178 V H 0.1960 Aggregation-prone
179 H H -0.3144 Soluble
180 T H 0.0364 Aggregation-prone
181 F H 0.0000 Buried
182 P H -0.1652 Soluble
183 A H 0.3163 Aggregation-prone
184 V H 0.4666 Aggregation-prone
185 L H 1.1292 Aggregation-prone
186 Q H 0.3187 Aggregation-prone
187 S H -0.0441 Soluble
188 S H -0.1558 Soluble
189 G H 0.0904 Aggregation-prone
190 L H 0.1333 Aggregation-prone
191 Y H 0.3339 Aggregation-prone
192 S H 0.0000 Buried
193 L H 0.0000 Buried
194 S H 0.0000 Buried
195 S H 0.0000 Buried
196 V H 0.0000 Buried
197 V H 0.0000 Buried
198 T H -0.1210 Soluble
199 V H 0.0000 Buried
200 P H -0.6049 Soluble
201 S H -0.7478 Soluble
202 S H -0.6817 Soluble
203 S H 0.0000 Buried
204 L H -0.7752 Soluble
205 G H -0.9704 Soluble
206 T H -0.7197 Soluble
207 Q H -1.2322 Soluble
208 T H -1.1411 Soluble
209 Y H 0.0000 Buried
210 I H -1.2382 Soluble
211 C H 0.0000 Buried
212 N H -1.4631 Soluble
213 V H 0.0000 Buried
214 N H -1.9736 Soluble
215 H H 0.0000 Buried
216 K H -2.8033 Soluble
217 P H -1.6385 Soluble
218 S H -1.8043 Soluble
219 N H -2.6028 Soluble
220 T H -2.0571 Soluble
221 K H -2.6875 Soluble
222 V H -1.6684 Soluble
223 D H -2.4681 Soluble
224 K H -2.1660 Soluble
225 R H -2.6547 Soluble
226 V H 0.0000 Buried
227 E H -2.9471 Soluble
228 P H -1.9878 Soluble
229 K H -2.4071 Soluble
230 S H -1.3122 Soluble
1 E L -1.5719 Soluble
2 I L -0.1692 Soluble
3 V L 0.9505 Aggregation-prone
4 L L 0.0000 Buried
5 T L -0.5060 Soluble
6 Q L 0.0000 Buried
7 S L -1.1256 Soluble
8 P L -1.2853 Soluble
9 D L -2.2628 Soluble
10 F L -1.4944 Soluble
11 Q L -1.1812 Soluble
12 S L -1.0265 Soluble
13 V L 0.0000 Buried
14 T L -1.7805 Soluble
15 P L -2.3083 Soluble
16 K L -3.1218 Soluble
17 E L -2.9709 Soluble
18 K L -3.1092 Soluble
19 V L 0.0000 Buried
20 T L -0.7513 Soluble
21 I L 0.0000 Buried
22 T L -0.7079 Soluble
23 C L 0.0000 Buried
24 R L -1.7295 Soluble
25 A L 0.0000 Buried
26 S L -0.8502 Soluble
27 Q L -1.6460 Soluble
28 S L -1.3701 Soluble
29 I L 0.0000 Buried
36 G L -0.9612 Soluble
37 S L -0.8679 Soluble
38 S L -0.3635 Soluble
39 L L 0.0000 Buried
40 H 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 -2.1060 Soluble
46 P L -2.1748 Soluble
47 D L -2.8425 Soluble
48 Q L -2.7463 Soluble
49 S L -1.7174 Soluble
50 P L 0.0000 Buried
51 K L -1.0565 Soluble
52 L L 0.0000 Buried
53 L L 0.0000 Buried
54 I L 0.0000 Buried
55 K L -0.6694 Soluble
56 Y L -0.6302 Soluble
57 A L 0.0000 Buried
65 S L -1.0619 Soluble
66 Q L -1.4888 Soluble
67 S L -0.9208 Soluble
68 F L -0.4171 Soluble
69 S L -0.4594 Soluble
70 G L -0.4828 Soluble
71 V L -0.3269 Soluble
72 P L -0.4996 Soluble
74 S L -0.7063 Soluble
75 R L -1.4348 Soluble
76 F L 0.0000 Buried
77 S L -0.8347 Soluble
78 G L -0.6463 Soluble
79 S L -0.8523 Soluble
80 G L -1.1501 Soluble
83 S L -1.0480 Soluble
84 G L -1.3185 Soluble
85 T L -1.7647 Soluble
86 D L -2.3207 Soluble
87 F L 0.0000 Buried
88 T L -0.7285 Soluble
89 L L 0.0000 Buried
90 T L -0.9109 Soluble
91 I L 0.0000 Buried
92 N L -2.8704 Soluble
93 S L -2.8970 Soluble
94 L L 0.0000 Buried
95 E L -2.5938 Soluble
96 A L -1.6645 Soluble
97 E L -2.2873 Soluble
98 D L 0.0000 Buried
99 A L -1.3530 Soluble
100 A L 0.0000 Buried
101 A L 0.0000 Buried
102 Y L 0.0000 Buried
103 Y L 0.0000 Buried
104 C L 0.0000 Buried
105 H L 0.0000 Buried
106 Q L 0.0000 Buried
107 S L -0.2423 Soluble
108 S L -0.3327 Soluble
109 S L -0.2648 Soluble
114 L L 0.1110 Aggregation-prone
115 P L -0.3891 Soluble
116 F L 0.0000 Buried
117 T L 0.1316 Aggregation-prone
118 F L 0.2784 Aggregation-prone
119 G L 0.0000 Buried
120 P L -0.8990 Soluble
121 G L -1.1623 Soluble
122 T L 0.0000 Buried
123 K L -2.0593 Soluble
124 V L 0.0000 Buried
125 D L 0.0000 Buried
126 I L -1.3174 Soluble
127 K L -1.6270 Soluble
128 R L -1.0935 Soluble
129 T L -0.0179 Soluble
130 V L 0.7695 Aggregation-prone
131 A L 0.1523 Aggregation-prone
132 A L -0.0023 Soluble
133 P L 0.0000 Buried
134 S L -0.1432 Soluble
135 V L 0.0000 Buried
136 F L 0.1136 Aggregation-prone
137 I L 0.0841 Aggregation-prone
138 F L 0.0000 Buried
139 P L -0.4935 Soluble
140 P L 0.0000 Buried
141 S L -1.8752 Soluble
142 D L -3.0623 Soluble
143 E L -3.2724 Soluble
144 Q L 0.0000 Buried
145 L L -2.1718 Soluble
146 K L -2.9214 Soluble
147 S L -1.7146 Soluble
148 G L -1.1809 Soluble
149 T L -1.0311 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 -0.7731 Soluble
159 F L 0.0000 Buried
160 Y L 0.0000 Buried
161 P L -1.2522 Soluble
162 R L -1.9099 Soluble
163 E L -2.5903 Soluble
164 A L -1.8380 Soluble
165 K L -1.8060 Soluble
166 V L -0.7263 Soluble
167 Q L -0.3143 Soluble
168 W L 0.0000 Buried
169 K L -0.6247 Soluble
170 V L 0.0000 Buried
171 D L -1.8234 Soluble
172 N L -1.4423 Soluble
173 A L -0.2730 Soluble
174 L L 0.7887 Aggregation-prone
175 Q L -0.0575 Soluble
176 S L -0.4207 Soluble
177 G L -0.8978 Soluble
178 N L -0.8266 Soluble
179 S L -1.0916 Soluble
180 Q L -1.3296 Soluble
181 E L -1.8414 Soluble
182 S L -0.7347 Soluble
183 V L -0.5477 Soluble
184 T L -1.0264 Soluble
185 E L -2.1952 Soluble
186 Q L -1.8640 Soluble
187 D L -2.1868 Soluble
188 S L -2.0206 Soluble
189 K L -2.3020 Soluble
190 D L -1.7294 Soluble
191 S L -1.9101 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 -0.6800 Soluble
199 L L 0.0000 Buried
200 T L -0.4826 Soluble
201 L L -0.8172 Soluble
202 S L -1.3549 Soluble
203 K L -2.1676 Soluble
204 A L -2.1622 Soluble
205 D L -3.0063 Soluble
206 Y L 0.0000 Buried
207 E L -3.7954 Soluble
208 K L -3.7180 Soluble
209 H L -3.0114 Soluble
210 K L -3.1225 Soluble
211 V L -1.5596 Soluble
212 Y L 0.0000 Buried
213 A L 0.0000 Buried
214 C L 0.0000 Buried
215 E L -0.7094 Soluble
216 V L 0.0000 Buried
217 T L -1.0227 Soluble
218 H L 0.0000 Buried
219 Q L -1.2621 Soluble
220 G L -0.3060 Soluble
221 L L -0.1620 Soluble
222 S L -0.4585 Soluble
223 S L -0.3878 Soluble
224 P L -0.4303 Soluble
225 V L -0.0055 Soluble
226 T L -0.4437 Soluble
227 K L -0.7470 Soluble
228 S L -0.5617 Soluble
229 F L -0.9954 Soluble
230 N L -2.0186 Soluble
231 R L -2.6656 Soluble
232 G L -2.1721 Soluble
233 E L -2.5594 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 -0.7925 1.9485 CSV PDB
4.5 -0.8437 1.9252 CSV PDB
5.0 -0.9031 1.9004 CSV PDB
5.5 -0.9596 1.8783 CSV PDB
6.0 -1.001 1.8634 CSV PDB
6.5 -1.0179 1.8576 CSV PDB
7.0 -1.0102 1.8584 CSV PDB
7.5 -0.9857 1.8622 CSV PDB
8.0 -0.9517 1.8672 CSV PDB
8.5 -0.9103 1.8724 CSV PDB
9.0 -0.861 1.8777 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH