Canakinumab / 4g6j

A4DAB057_4g6j_H_L | Source PDB: 4g6j | Chains: H, L | Done
99.55
Yes
10 Å
Yes
Avg A4D Score
-0.7301
Max Score
1.8297
Min Score
-3.761
Total Score
-313.96
Score CDR
-0.4087
Score non-CDR
-0.7677

Calculation Parameters

Chain Sequence(s) QVQLVESGGGVVQPGRSLRLSCAASGFTFSVYGMNWVRQAPAKGLEWVAIIWYDGDNQYYADSVKGRFTISRDNSKNTLYLQMNGLRAEDTAVYYCARDLRTGPFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVAPEIVLTQSPDFQSVTPKEKVTITCRASQSIGSSLHWYQQKPDQSPKLLIKYASQSFSGVPSRFSGSGSGTDFTLTINSLEAEDAAAYYCHQSSSLPFTFGPGTKVDIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG 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 -3.761
Maximum Score 1.8297
Average Score -0.7301
Total Score -313.9605

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

Index Residue Chain A4D Score Classification
1 Q H -1.4838 Soluble
2 V H -0.8786 Soluble
3 Q H -1.1937 Soluble
4 L H 0.0000 Buried
5 V H 0.1480 Aggregation-prone
6 E H 0.0000 Buried
7 S H -0.5307 Soluble
8 G H -0.7273 Soluble
9 G H -0.4026 Soluble
11 G H -0.0605 Soluble
12 V H 0.0924 Aggregation-prone
13 V H 0.0000 Buried
14 Q H -2.0221 Soluble
15 P H -2.3293 Soluble
16 G H -2.3753 Soluble
17 R H -3.0088 Soluble
18 S H -2.0116 Soluble
19 L H -1.3003 Soluble
20 R H -1.5218 Soluble
21 L H 0.0000 Buried
22 S H -0.3806 Soluble
23 C H 0.0000 Buried
24 A H -0.3424 Soluble
25 A H 0.0000 Buried
26 S H -0.8563 Soluble
27 G H -1.0941 Soluble
28 F H -0.1456 Soluble
29 T H 0.4963 Aggregation-prone
30 F H 0.0000 Buried
35 S H 0.3474 Aggregation-prone
36 V H 1.8297 Aggregation-prone
37 Y H 1.0487 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 -0.7124 Soluble
45 A H -1.0283 Soluble
46 P H -0.7243 Soluble
47 A H -0.9541 Soluble
48 K H -1.9881 Soluble
49 G H -1.2631 Soluble
50 L H 0.0000 Buried
51 E H -1.0154 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 -0.5768 Soluble
58 Y H 0.3220 Aggregation-prone
59 D H -1.8404 Soluble
62 G H -1.9915 Soluble
63 D H -2.9442 Soluble
64 N H -2.4027 Soluble
65 Q H -1.0492 Soluble
66 Y H -0.1351 Soluble
67 Y H -0.6935 Soluble
68 A H 0.0000 Buried
69 D H -2.6084 Soluble
70 S H -1.7965 Soluble
71 V H 0.0000 Buried
72 K H -2.5134 Soluble
74 G H -1.8883 Soluble
75 R H -1.6565 Soluble
76 F H 0.0000 Buried
77 T H -0.9122 Soluble
78 I H 0.0000 Buried
79 S H -0.7789 Soluble
80 R H -1.1953 Soluble
81 D H -1.6943 Soluble
82 N H -1.5949 Soluble
83 S H -1.5615 Soluble
84 K H -2.3355 Soluble
85 N H -1.7206 Soluble
86 T H -1.0217 Soluble
87 L H 0.0000 Buried
88 Y H -0.3636 Soluble
89 L H 0.0000 Buried
90 Q H -1.1777 Soluble
91 M H 0.0000 Buried
92 N H -2.5384 Soluble
93 G H -2.0982 Soluble
94 L H 0.0000 Buried
95 R H -2.9006 Soluble
96 A H -1.8301 Soluble
97 E H -2.3372 Soluble
98 D H 0.0000 Buried
99 T H -0.7277 Soluble
100 A H 0.0000 Buried
101 V H 0.2141 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 -0.5516 Soluble
109 R H -1.6520 Soluble
110 T H -0.6572 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 0.0448 Aggregation-prone
118 W H -0.2848 Soluble
119 G H 0.0000 Buried
120 Q H -1.4617 Soluble
121 G H -0.5282 Soluble
122 T H -0.1599 Soluble
123 L H 0.0442 Aggregation-prone
124 V H 0.0000 Buried
125 T H 0.0000 Buried
126 V H 0.0000 Buried
127 S H -1.1628 Soluble
128 S H -0.6214 Soluble
129 A H -0.4436 Soluble
130 S H -0.5444 Soluble
131 T H -0.5593 Soluble
132 K H -1.1662 Soluble
133 G H -1.3691 Soluble
134 P H 0.0000 Buried
135 S H -0.4621 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -0.9119 Soluble
139 L H 0.0000 Buried
140 A H -0.4110 Soluble
141 P H 0.0000 Buried
142 S H -0.5836 Soluble
143 S H -0.7355 Soluble
144 K H -1.1834 Soluble
145 S H 0.0000 Buried
146 T H -0.7196 Soluble
147 S H -0.7459 Soluble
148 G H -0.8294 Soluble
149 G H -0.8957 Soluble
150 T H -0.6179 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 -0.4282 Soluble
160 Y H 0.0000 Buried
161 F H 0.0000 Buried
162 P H 0.0000 Buried
163 E H -0.3701 Soluble
164 P H -0.6603 Soluble
165 V H -0.4414 Soluble
166 T H -0.5772 Soluble
167 V H -0.2310 Soluble
168 S H -0.4190 Soluble
169 W H 0.0000 Buried
170 N H -0.7767 Soluble
171 S H -0.6400 Soluble
172 G H -0.4568 Soluble
173 A H -0.2042 Soluble
174 L H 0.0149 Aggregation-prone
175 T H -0.1293 Soluble
176 S H -0.1832 Soluble
177 G H -0.2042 Soluble
178 V H 0.1570 Aggregation-prone
179 H H -0.0926 Soluble
180 T H 0.0253 Aggregation-prone
181 F H 0.0000 Buried
182 P H -0.5203 Soluble
183 A H 0.1826 Aggregation-prone
184 V H 0.3904 Aggregation-prone
185 L H 1.1424 Aggregation-prone
186 Q H 0.2018 Aggregation-prone
187 S H -0.1377 Soluble
188 S H -0.2206 Soluble
189 G H -0.0362 Soluble
190 L H 0.0688 Aggregation-prone
191 Y H 0.3617 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 -0.1366 Soluble
199 V H 0.0000 Buried
200 P H -0.5217 Soluble
201 S H -0.5680 Soluble
202 S H -0.5389 Soluble
203 S H -0.5195 Soluble
204 L H -0.3772 Soluble
205 G H -0.6953 Soluble
206 T H -0.6913 Soluble
207 Q H -1.0050 Soluble
208 T H -0.7941 Soluble
209 Y H 0.0000 Buried
210 I H -1.0667 Soluble
211 C H 0.0000 Buried
212 N H -1.5209 Soluble
213 V H 0.0000 Buried
214 N H -1.9602 Soluble
215 H H 0.0000 Buried
216 K H -2.7058 Soluble
217 P H -1.5375 Soluble
218 S H -1.8212 Soluble
219 N H -2.4882 Soluble
220 T H -2.0511 Soluble
221 K H -2.7557 Soluble
222 V H -1.7476 Soluble
223 D H -2.5662 Soluble
224 K H -1.9588 Soluble
225 R H -2.2239 Soluble
226 V H 0.0000 Buried
227 A H -0.6857 Soluble
228 P H -0.5061 Soluble
1 E L -1.6167 Soluble
2 I L -0.3426 Soluble
3 V L 0.8506 Aggregation-prone
4 L L 0.0000 Buried
5 T L -0.6458 Soluble
6 Q L 0.0000 Buried
7 S L -1.0477 Soluble
8 P L -1.1343 Soluble
9 D L -1.9658 Soluble
10 F L -0.9137 Soluble
11 Q L -0.9565 Soluble
12 S L -0.6300 Soluble
13 V L -1.3858 Soluble
14 T L -1.9543 Soluble
15 P L -2.6043 Soluble
16 K L -3.4671 Soluble
17 E L -3.7610 Soluble
18 K L -3.3296 Soluble
19 V L 0.0000 Buried
20 T L -0.6992 Soluble
21 I L 0.0000 Buried
22 T L -0.7865 Soluble
23 C L 0.0000 Buried
24 R L -2.0582 Soluble
25 A L 0.0000 Buried
26 S L -0.8895 Soluble
27 Q L -1.5314 Soluble
28 S L -1.3539 Soluble
29 I L 0.0000 Buried
36 G L -0.8856 Soluble
37 S L -0.5821 Soluble
38 S L -0.3852 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 -1.2939 Soluble
45 K L -1.9408 Soluble
46 P L -2.0099 Soluble
47 D L -2.8522 Soluble
48 Q L -2.6457 Soluble
49 S L -1.6576 Soluble
50 P L 0.0000 Buried
51 K L -1.3137 Soluble
52 L L 0.0000 Buried
53 L L 0.0000 Buried
54 I L 0.0000 Buried
55 K L -0.6945 Soluble
56 Y L -0.5779 Soluble
57 A L 0.0000 Buried
65 S L -1.0365 Soluble
66 Q L -1.4542 Soluble
67 S L -0.9308 Soluble
68 F L -0.5188 Soluble
69 S L -0.4736 Soluble
70 G L -0.4743 Soluble
71 V L -0.3423 Soluble
72 P L -0.4167 Soluble
74 S L -0.6806 Soluble
75 R L -1.3164 Soluble
76 F L 0.0000 Buried
77 S L -0.8098 Soluble
78 G L 0.0000 Buried
79 S L -0.7795 Soluble
80 G L -1.0536 Soluble
83 S L -0.9087 Soluble
84 G L -1.2490 Soluble
85 T L -1.7111 Soluble
86 D L -1.9902 Soluble
87 F L 0.0000 Buried
88 T L -0.7236 Soluble
89 L L 0.0000 Buried
90 T L -0.8396 Soluble
91 I L 0.0000 Buried
92 N L -2.8185 Soluble
93 S L -2.9019 Soluble
94 L L 0.0000 Buried
95 E L -2.8497 Soluble
96 A L -2.4490 Soluble
97 E L -2.4361 Soluble
98 D L 0.0000 Buried
99 A L 0.0000 Buried
100 A L 0.0000 Buried
101 A L -0.5940 Soluble
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 -0.2567 Soluble
108 S L -0.3398 Soluble
109 S L -0.2694 Soluble
114 L L 0.0961 Aggregation-prone
115 P L -0.4611 Soluble
116 F L 0.0000 Buried
117 T L 0.0063 Aggregation-prone
118 F L 0.2156 Aggregation-prone
119 G L 0.0000 Buried
120 P L -0.8136 Soluble
121 G L -1.0057 Soluble
122 T L 0.0000 Buried
123 K L -1.3242 Soluble
124 V L 0.0000 Buried
125 D L 0.0000 Buried
126 I L 0.0000 Buried
127 K L -1.4124 Soluble
128 R L -1.1309 Soluble
129 T L -0.1917 Soluble
130 V L 0.4000 Aggregation-prone
131 A L 0.0712 Aggregation-prone
132 A L -0.1452 Soluble
133 P L 0.0000 Buried
134 S L -0.1437 Soluble
135 V L 0.0000 Buried
136 F L 0.0000 Buried
137 I L 0.0000 Buried
138 F L 0.0000 Buried
139 P L -0.7462 Soluble
140 P L 0.0000 Buried
141 S L -1.5931 Soluble
142 D L -2.9315 Soluble
143 E L -2.9919 Soluble
144 Q L 0.0000 Buried
145 L L -2.1405 Soluble
146 K L -2.8638 Soluble
147 S L -1.8061 Soluble
148 G L -1.2903 Soluble
149 T L -1.0137 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 -0.7554 Soluble
159 F L 0.0000 Buried
160 Y L 0.0000 Buried
161 P L -1.4591 Soluble
162 R L -2.3677 Soluble
163 E L -2.8772 Soluble
164 A L -2.1572 Soluble
165 K L -2.2952 Soluble
166 V L -1.2425 Soluble
167 Q L -0.7043 Soluble
168 W L 0.0000 Buried
169 K L -0.5156 Soluble
170 V L 0.0000 Buried
171 D L -1.6507 Soluble
172 N L -1.2117 Soluble
173 A L -0.1610 Soluble
174 L L 0.7547 Aggregation-prone
175 Q L -0.2425 Soluble
176 S L -0.6703 Soluble
177 G L -1.1899 Soluble
178 N L -1.4296 Soluble
179 S L -1.4635 Soluble
180 Q L -1.5602 Soluble
181 E L -1.8841 Soluble
182 S L -0.8498 Soluble
183 V L -0.3281 Soluble
184 T L -0.8432 Soluble
185 E L -2.1688 Soluble
186 Q L 0.0000 Buried
187 D L -2.0670 Soluble
188 S L -2.3463 Soluble
189 K L -2.6604 Soluble
190 D L -1.8438 Soluble
191 S L 0.0000 Buried
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 -0.8006 Soluble
199 L L 0.0000 Buried
200 T L -0.6096 Soluble
201 L L -0.7940 Soluble
202 S L -0.9830 Soluble
203 K L -1.8067 Soluble
204 A L -1.7518 Soluble
205 D L -2.5136 Soluble
206 Y L 0.0000 Buried
207 E L -3.3565 Soluble
208 K L -3.5460 Soluble
209 H L -3.0871 Soluble
210 K L -3.2240 Soluble
211 V L -1.6463 Soluble
212 Y L 0.0000 Buried
213 A L 0.0000 Buried
214 C L 0.0000 Buried
215 E L -0.8667 Soluble
216 V L 0.0000 Buried
217 T L -1.2249 Soluble
218 H L 0.0000 Buried
219 Q L -1.5137 Soluble
220 G L -0.4446 Soluble
221 L L -0.2473 Soluble
222 S L -0.4468 Soluble
223 S L -0.4222 Soluble
224 P L -0.5873 Soluble
225 V L -0.0376 Soluble
226 T L -0.5596 Soluble
227 K L -1.0069 Soluble
228 S L -0.9975 Soluble
229 F L 0.0000 Buried
230 N L -2.3612 Soluble
231 R L -2.7276 Soluble
232 G L -1.7699 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 -0.7373 2.1924 CSV PDB
4.5 -0.7815 2.1173 CSV PDB
5.0 -0.8337 2.0037 CSV PDB
5.5 -0.8846 1.8672 CSV PDB
6.0 -0.9233 1.7266 CSV PDB
6.5 -0.9406 1.5978 CSV PDB
7.0 -0.9358 1.5939 CSV PDB
7.5 -0.9159 1.6628 CSV PDB
8.0 -0.8872 1.8148 CSV PDB
8.5 -0.8518 1.9708 CSV PDB
9.0 -0.8091 2.1273 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH