Canakinumab / 5bvj

A4DAB057_5bvj_H_G | Source PDB: 5bvj | Chains: H, G | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.7446
Max Score
1.3956
Min Score
-4.1242
Total Score
-320.94
Score CDR
-0.3855
Score non-CDR
-0.7865

Calculation Parameters

Chain Sequence(s) VQLVESGGGVVQPGRSLRLSCAASGFTFSVYGMNWVRQAPGKGLEWVAIIWYDGDNQYYADSVKGRFTISRDNSKNTLYLQMNGLRAEDTAVYYCARDLRTGPFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPEIVLTQSPDFQSVTPKEKVTITCRASQSIGSSLHWYQQKPDQSPKLLIKYASQSFSGVPSRFSGSGSGTDFTLTINSLEAEDAAAYYCHQSSSLPFTFGPGTKVDIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC input.pdb
Selected Chain(s) H (Heavy), G (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 -4.1242
Maximum Score 1.3956
Average Score -0.7446
Total Score -320.9439

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

Index Residue Chain A4D Score Classification
2 V H 1.1425 Aggregation-prone
3 Q H -0.3437 Soluble
4 L H 0.0000 Buried
5 V H -0.0737 Soluble
6 E H 0.0000 Buried
7 S H -0.5875 Soluble
8 G H -0.8284 Soluble
9 G H -0.4540 Soluble
11 G H -0.0230 Soluble
12 V H 0.1625 Aggregation-prone
13 V H 0.0000 Buried
14 Q H -1.8090 Soluble
15 P H -2.0846 Soluble
16 G H -2.1235 Soluble
17 R H -2.8182 Soluble
18 S H -2.2324 Soluble
19 L H -1.5604 Soluble
20 R H -2.1277 Soluble
21 L H 0.0000 Buried
22 S H -0.5595 Soluble
23 C H 0.0000 Buried
24 A H -0.3594 Soluble
25 A H 0.0000 Buried
26 S H -0.3392 Soluble
27 G H -0.0024 Soluble
28 F H 0.3972 Aggregation-prone
29 T H 0.3684 Aggregation-prone
30 F H 0.0000 Buried
35 S H -0.1100 Soluble
36 V H 1.1188 Aggregation-prone
37 Y H 0.6264 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 -0.8053 Soluble
45 A H -1.1595 Soluble
46 P H -0.9265 Soluble
47 G H -1.4871 Soluble
48 K H -2.2467 Soluble
49 G H -1.3848 Soluble
50 L H 0.0000 Buried
51 E H -1.0524 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 -0.7348 Soluble
58 Y H -0.2754 Soluble
59 D H -1.8352 Soluble
62 G H -2.0431 Soluble
63 D H -2.8678 Soluble
64 N H -2.3464 Soluble
65 Q H -1.1119 Soluble
66 Y H -0.2114 Soluble
67 Y H -0.7401 Soluble
68 A H 0.0000 Buried
69 D H -2.6074 Soluble
70 S H -1.8822 Soluble
71 V H 0.0000 Buried
72 K H -2.5751 Soluble
74 G H -1.8704 Soluble
75 R H -1.5811 Soluble
76 F H 0.0000 Buried
77 T H -0.9325 Soluble
78 I H 0.0000 Buried
79 S H -0.8987 Soluble
80 R H -1.1243 Soluble
81 D H -1.5784 Soluble
82 N H -1.5316 Soluble
83 S H -1.4953 Soluble
84 K H -2.2615 Soluble
85 N H -1.5319 Soluble
86 T H -0.9639 Soluble
87 L H 0.0000 Buried
88 Y H -0.5405 Soluble
89 L H 0.0000 Buried
90 Q H -1.4140 Soluble
91 M H 0.0000 Buried
92 N H -2.2603 Soluble
93 G H -1.8887 Soluble
94 L H 0.0000 Buried
95 R H -2.6861 Soluble
96 A H -1.7490 Soluble
97 E H -2.2926 Soluble
98 D H 0.0000 Buried
99 T H -0.7310 Soluble
100 A H 0.0000 Buried
101 V H 0.2556 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 -0.3928 Soluble
109 R H -1.5376 Soluble
110 T H -0.8106 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 0.5554 Aggregation-prone
118 W H -0.1817 Soluble
119 G H 0.0000 Buried
120 Q H -1.7030 Soluble
121 G H -0.5740 Soluble
122 T H -0.1376 Soluble
123 L H 0.2872 Aggregation-prone
124 V H 0.0000 Buried
125 T H 0.0000 Buried
126 V H 0.0000 Buried
127 S H -0.8691 Soluble
128 S H -0.5531 Soluble
129 A H -0.4304 Soluble
130 S H -0.5406 Soluble
131 T H -0.6842 Soluble
132 K H -1.1539 Soluble
133 G H -1.3381 Soluble
134 P H 0.0000 Buried
135 S H -0.4025 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -1.2130 Soluble
139 L H 0.0000 Buried
140 A H -0.8339 Soluble
141 P H 0.0000 Buried
142 S H -0.6476 Soluble
143 S H -0.6268 Soluble
144 K H -0.7438 Soluble
145 S H 0.0000 Buried
146 T H -0.5932 Soluble
147 S H -0.6795 Soluble
148 G H -0.8371 Soluble
149 G H -0.8868 Soluble
150 T H -0.6270 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 0.0000 Buried
159 D H -0.3497 Soluble
160 Y H 0.0000 Buried
161 F H 0.0000 Buried
162 P H 0.0000 Buried
163 E H -0.3967 Soluble
164 P H -0.7394 Soluble
165 V H -0.6755 Soluble
166 T H -0.5551 Soluble
167 V H -0.1592 Soluble
168 S H -0.3806 Soluble
169 W H 0.0000 Buried
170 N H -0.8360 Soluble
171 S H -0.6523 Soluble
172 G H -0.5795 Soluble
173 A H -0.2598 Soluble
174 L H -0.0278 Soluble
175 T H -0.1913 Soluble
176 S H -0.3654 Soluble
177 G H -0.2719 Soluble
178 V H 0.1807 Aggregation-prone
179 H H -0.1960 Soluble
180 T H -0.0811 Soluble
181 F H 0.0000 Buried
182 P H -0.3696 Soluble
183 A H 0.3047 Aggregation-prone
184 V H 0.6655 Aggregation-prone
185 L H 1.3956 Aggregation-prone
186 Q H 0.4306 Aggregation-prone
187 S H -0.0090 Soluble
188 S H -0.1523 Soluble
189 G H 0.0906 Aggregation-prone
190 L H 0.1907 Aggregation-prone
191 Y H 0.4810 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 -0.1308 Soluble
199 V H 0.0000 Buried
200 P H -0.5402 Soluble
201 S H -0.6024 Soluble
202 S H -0.6010 Soluble
203 S H -0.6225 Soluble
204 L H -0.7836 Soluble
205 G H -0.9614 Soluble
206 T H -0.7327 Soluble
207 Q H -1.2005 Soluble
208 T H -1.1620 Soluble
209 Y H 0.0000 Buried
210 I H -1.2717 Soluble
211 C H 0.0000 Buried
212 N H -1.4702 Soluble
213 V H 0.0000 Buried
214 N H -1.8529 Soluble
215 H H 0.0000 Buried
216 K H -2.7223 Soluble
217 P H -1.6180 Soluble
218 S H -1.8443 Soluble
219 N H -2.5855 Soluble
220 T H -2.0388 Soluble
221 K H -2.5931 Soluble
222 V H -1.3832 Soluble
223 D H -2.5521 Soluble
224 K H -2.1510 Soluble
225 R H -2.7174 Soluble
226 V H 0.0000 Buried
227 E H -2.5003 Soluble
228 P H -1.1908 Soluble
1 E G -1.5962 Soluble
2 I G -0.1630 Soluble
3 V G 0.8421 Aggregation-prone
4 L G 0.0000 Buried
5 T G -0.6374 Soluble
6 Q G 0.0000 Buried
7 S G -1.2854 Soluble
8 P G -1.2614 Soluble
9 D G -2.1308 Soluble
10 F G -1.2228 Soluble
11 Q G -1.1612 Soluble
12 S G -1.0165 Soluble
13 V G 0.0000 Buried
14 T G -1.9406 Soluble
15 P G -2.7017 Soluble
16 K G -3.6220 Soluble
17 E G -4.1242 Soluble
18 K G -3.6825 Soluble
19 V G 0.0000 Buried
20 T G -0.7446 Soluble
21 I G 0.0000 Buried
22 T G -1.0200 Soluble
23 C G 0.0000 Buried
24 R G -2.2882 Soluble
25 A G 0.0000 Buried
26 S G -0.9599 Soluble
27 Q G -1.6809 Soluble
28 S G -1.4150 Soluble
29 I G 0.0000 Buried
36 G G -0.8335 Soluble
37 S G -0.4095 Soluble
38 S G -0.2114 Soluble
39 L G 0.0000 Buried
40 H G 0.0000 Buried
41 W G 0.0000 Buried
42 Y G 0.0000 Buried
43 Q G 0.0000 Buried
44 Q G -1.4350 Soluble
45 K G -2.2002 Soluble
46 P G -2.0653 Soluble
47 D G -2.8032 Soluble
48 Q G -2.8119 Soluble
49 S G -1.7551 Soluble
50 P G 0.0000 Buried
51 K G -1.3184 Soluble
52 L G 0.0000 Buried
53 L G 0.0000 Buried
54 I G 0.0000 Buried
55 K G -0.5501 Soluble
56 Y G -0.1741 Soluble
57 A G 0.0000 Buried
65 S G -0.9146 Soluble
66 Q G -1.3044 Soluble
67 S G -0.8155 Soluble
68 F G -0.4698 Soluble
69 S G -0.4347 Soluble
70 G G -0.4772 Soluble
71 V G -0.3568 Soluble
72 P G -0.5367 Soluble
74 S G -0.7197 Soluble
75 R G -1.4175 Soluble
76 F G 0.0000 Buried
77 S G -0.8509 Soluble
78 G G 0.0000 Buried
79 S G -0.7226 Soluble
80 G G -0.9936 Soluble
83 S G -1.0537 Soluble
84 G G -1.2956 Soluble
85 T G -1.8018 Soluble
86 D G -2.2168 Soluble
87 F G 0.0000 Buried
88 T G -0.7520 Soluble
89 L G 0.0000 Buried
90 T G -0.8936 Soluble
91 I G 0.0000 Buried
92 N G -3.1753 Soluble
93 S G -3.1526 Soluble
94 L G 0.0000 Buried
95 E G -2.8290 Soluble
96 A G -1.6956 Soluble
97 E G -2.2377 Soluble
98 D G 0.0000 Buried
99 A G -1.1545 Soluble
100 A G 0.0000 Buried
101 A G -0.7327 Soluble
102 Y G 0.0000 Buried
103 Y G 0.0000 Buried
104 C G 0.0000 Buried
105 H G 0.0000 Buried
106 Q G 0.0000 Buried
107 S G 0.0000 Buried
108 S G -0.1664 Soluble
109 S G -0.2323 Soluble
114 L G 0.0382 Aggregation-prone
115 P G -0.3952 Soluble
116 F G 0.0000 Buried
117 T G 0.0494 Aggregation-prone
118 F G 0.2225 Aggregation-prone
119 G G 0.0000 Buried
120 P G -0.7899 Soluble
121 G G -1.0027 Soluble
122 T G 0.0000 Buried
123 K G -1.3138 Soluble
124 V G 0.0000 Buried
125 D G 0.0000 Buried
126 I G -1.0112 Soluble
127 K G -1.1822 Soluble
128 R G -0.8231 Soluble
129 T G -0.0373 Soluble
130 V G 0.4137 Aggregation-prone
131 A G 0.0047 Aggregation-prone
132 A G -0.1141 Soluble
133 P G 0.0000 Buried
134 S G -0.1515 Soluble
135 V G 0.0000 Buried
136 F G 0.0000 Buried
137 I G 0.0000 Buried
138 F G 0.0000 Buried
139 P G -0.7577 Soluble
140 P G -0.8701 Soluble
141 S G -1.7026 Soluble
142 D G -3.1081 Soluble
143 E G -3.2532 Soluble
144 Q G 0.0000 Buried
145 L G -2.1884 Soluble
146 K G -2.9271 Soluble
147 S G -1.8632 Soluble
148 G G -1.5071 Soluble
149 T G -1.2886 Soluble
150 A G 0.0000 Buried
151 S G 0.0000 Buried
152 V G 0.0000 Buried
153 V G 0.0000 Buried
154 C G 0.0000 Buried
155 L G 0.0000 Buried
156 L G 0.0000 Buried
157 N G 0.0000 Buried
158 N G -0.8392 Soluble
159 F G 0.0000 Buried
160 Y G 0.0000 Buried
161 P G -1.4516 Soluble
162 R G -2.2925 Soluble
163 E G -2.9567 Soluble
164 A G -2.2167 Soluble
165 K G -2.4339 Soluble
166 V G -1.1500 Soluble
167 Q G -0.7272 Soluble
168 W G 0.0000 Buried
169 K G -0.5488 Soluble
170 V G 0.0000 Buried
171 D G -1.9462 Soluble
172 N G -1.5226 Soluble
173 A G -0.2489 Soluble
174 L G 0.6947 Aggregation-prone
175 Q G -0.2877 Soluble
176 S G -0.6823 Soluble
177 G G -1.1974 Soluble
178 N G -1.4498 Soluble
179 S G -1.2379 Soluble
180 Q G -0.9735 Soluble
181 E G -1.1007 Soluble
182 S G -0.3613 Soluble
183 V G 0.0429 Aggregation-prone
184 T G -0.6819 Soluble
185 E G -1.8474 Soluble
186 Q G -1.6331 Soluble
187 D G -1.8363 Soluble
188 S G -1.8746 Soluble
189 K G -2.2946 Soluble
190 D G -1.8138 Soluble
191 S G -1.6127 Soluble
192 T G 0.0000 Buried
193 Y G 0.0000 Buried
194 S G 0.0000 Buried
195 L G 0.0000 Buried
196 S G 0.0000 Buried
197 S G 0.0000 Buried
198 T G -0.5684 Soluble
199 L G 0.0000 Buried
200 T G -0.5813 Soluble
201 L G -0.8462 Soluble
202 S G -1.1033 Soluble
203 K G -2.1372 Soluble
204 A G -1.9298 Soluble
205 D G -2.6281 Soluble
206 Y G 0.0000 Buried
207 E G -3.5606 Soluble
208 K G -3.6516 Soluble
209 H G -3.0778 Soluble
210 K G -3.1170 Soluble
211 V G -1.8603 Soluble
212 Y G 0.0000 Buried
213 A G 0.0000 Buried
214 C G 0.0000 Buried
215 E G -0.6773 Soluble
216 V G 0.0000 Buried
217 T G -1.2671 Soluble
218 H G 0.0000 Buried
219 Q G -1.6027 Soluble
220 G G -0.4697 Soluble
221 L G -0.2692 Soluble
222 S G -0.4655 Soluble
223 S G -0.4454 Soluble
224 P G -0.5900 Soluble
225 V G 0.1511 Aggregation-prone
226 T G -0.2679 Soluble
227 K G -0.4182 Soluble
228 S G -0.5284 Soluble
229 F G 0.0000 Buried
230 N G -1.9442 Soluble
231 R G -2.6414 Soluble
232 G G -2.0829 Soluble
233 E G -2.2024 Soluble
234 C G -0.8544 Soluble

3D Structure — colored by A4D score

Sequence - click residue to focus in viewer  |  colored by A4D score
Load structure to view sequence…
Downloads
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
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 -0.7293 1.8588 CSV PDB
4.5 -0.7812 1.8282 CSV PDB
5.0 -0.842 1.7838 CSV PDB
5.5 -0.9009 1.7329 CSV PDB
6.0 -0.9457 1.6834 CSV PDB
6.5 -0.966 1.6433 CSV PDB
7.0 -0.9617 1.6184 CSV PDB
7.5 -0.9415 1.6068 CSV PDB
8.0 -0.9127 1.6581 CSV PDB
8.5 -0.8768 1.745 CSV PDB
9.0 -0.8334 1.8668 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH