Ustekinumab / 3hmx

A4DAB285_3hmx_H_L | Source PDB: 3hmx | Chains: H, L | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.69
Max Score
1.2757
Min Score
-3.5377
Total Score
-297.38
Score CDR
-0.2518
Score non-CDR
-0.7423

Calculation Parameters

Chain Sequence(s) EVQLVQSGAEVKKPGESLKISCKGSGYSFTTYWLGWVRQMPGKGLDWIGIMSPVDSDIRYSPSFQGQVTMSVDKSITTAYLQWNSLKASDTAMYYCARRRPGQGYFDFWGQGTLVTVSSSSTKGPSVFPLAPSSKSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKDIQMTQSPSSLSASVGDRVTITCRASQGISSWLAWYQQKPEKAPKSLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYNIYPYTFGQGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC 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 -3.5377
Maximum Score 1.2757
Average Score -0.69
Total Score -297.3796

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

Index Residue Chain A4D Score Classification
1 E H -2.0615 Soluble
2 V H -0.8752 Soluble
3 Q H -1.2737 Soluble
4 L H 0.0000 Buried
5 V H 0.7363 Aggregation-prone
6 Q H 0.0000 Buried
7 S H -0.3732 Soluble
8 G H -0.3564 Soluble
9 A H -0.0500 Soluble
11 E H -0.4347 Soluble
12 V H 0.0310 Aggregation-prone
13 K H -1.3693 Soluble
14 K H -2.0171 Soluble
15 P H -2.0590 Soluble
16 G H -2.1992 Soluble
17 E H -2.4274 Soluble
18 S H -2.1909 Soluble
19 L H 0.0000 Buried
20 K H -2.0921 Soluble
21 I H 0.0000 Buried
22 S H -0.4665 Soluble
23 C H 0.0000 Buried
24 K H -0.8202 Soluble
25 G H 0.0000 Buried
26 S H -0.7657 Soluble
27 G H -1.1648 Soluble
28 Y H -0.5339 Soluble
29 S H -0.1665 Soluble
30 F H 0.0000 Buried
35 T H 0.0202 Aggregation-prone
36 T H 0.1815 Aggregation-prone
37 Y H 0.2513 Aggregation-prone
38 W H 0.2487 Aggregation-prone
39 L 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 -0.5059 Soluble
44 Q H -0.7394 Soluble
45 M H -0.7037 Soluble
46 P H -0.9370 Soluble
47 G H -1.4150 Soluble
48 K H -2.3195 Soluble
49 G H -1.6005 Soluble
50 L H 0.0000 Buried
51 D H -0.8752 Soluble
52 W H 0.0000 Buried
53 I H 0.0000 Buried
54 G H 0.0000 Buried
55 I H 0.0000 Buried
56 M H 0.0000 Buried
57 S H 0.0000 Buried
58 P H 0.0000 Buried
59 V H 0.3354 Aggregation-prone
62 D H -1.3700 Soluble
63 S H -1.0739 Soluble
64 D H -1.3054 Soluble
65 I H -0.6728 Soluble
66 R H -0.8564 Soluble
67 Y H -0.5929 Soluble
68 S H 0.0000 Buried
69 P H -1.0804 Soluble
70 S H -0.9017 Soluble
71 F H 0.0000 Buried
72 Q H -1.8423 Soluble
74 G H -1.4152 Soluble
75 Q H -1.5979 Soluble
76 V H 0.0000 Buried
77 T H -0.8808 Soluble
78 M H 0.0000 Buried
79 S H -0.3296 Soluble
80 V H -0.4151 Soluble
81 D H -0.9467 Soluble
82 K H -1.3295 Soluble
83 S H -0.3023 Soluble
84 I H 0.2876 Aggregation-prone
85 T H -0.6231 Soluble
86 T H 0.0000 Buried
87 A H 0.0000 Buried
88 Y H -0.5461 Soluble
89 L H 0.0000 Buried
90 Q H -1.4631 Soluble
91 W H 0.0000 Buried
92 N H -2.3491 Soluble
93 S H -2.1151 Soluble
94 L H 0.0000 Buried
95 K H -2.5124 Soluble
96 A H -1.2574 Soluble
97 S H -0.7499 Soluble
98 D H 0.0000 Buried
99 T H -0.2431 Soluble
100 A H 0.0000 Buried
101 M H 0.3005 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 -0.3994 Soluble
108 R H -0.6950 Soluble
109 P H -0.6482 Soluble
110 G H -0.7931 Soluble
112 Q H -0.6614 Soluble
113 G H -0.5184 Soluble
114 Y H 0.0000 Buried
115 F H 0.0000 Buried
116 D H 0.0000 Buried
117 F H 0.1429 Aggregation-prone
118 W H 0.0094 Aggregation-prone
119 G H 0.0000 Buried
120 Q H -1.1121 Soluble
121 G H 0.0000 Buried
122 T H 0.0000 Buried
123 L H 0.7048 Aggregation-prone
124 V H 0.0000 Buried
125 T H -0.2428 Soluble
126 V H 0.0000 Buried
127 S H -0.8846 Soluble
128 S H -0.9854 Soluble
129 S H -0.5949 Soluble
130 S H -0.6515 Soluble
131 T H -0.7000 Soluble
132 K H -1.2457 Soluble
133 G H -1.4085 Soluble
134 P H -0.7063 Soluble
135 S H -0.2731 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -1.0380 Soluble
139 L H 0.0000 Buried
140 A H -1.0691 Soluble
141 P H 0.0000 Buried
142 S H -1.3596 Soluble
143 S H -1.6450 Soluble
144 K H -2.1385 Soluble
145 S H -1.2723 Soluble
146 G H -1.1015 Soluble
147 T H -0.8576 Soluble
148 A H 0.0000 Buried
149 A H 0.0000 Buried
150 L H 0.0000 Buried
151 G H 0.0000 Buried
152 C H 0.0000 Buried
153 L H 0.0000 Buried
154 V H 0.0000 Buried
155 K H 0.0000 Buried
156 D H -0.5506 Soluble
157 Y H 0.0000 Buried
158 F H 0.0000 Buried
159 P H 0.0000 Buried
160 E H -0.8380 Soluble
161 P H -1.1020 Soluble
162 V H -0.9157 Soluble
163 T H -0.7518 Soluble
164 V H -0.4026 Soluble
165 S H -0.4022 Soluble
166 W H 0.0000 Buried
167 N H -0.7981 Soluble
168 S H -0.6226 Soluble
169 G H -0.4830 Soluble
170 A H -0.2078 Soluble
171 L H 0.0230 Aggregation-prone
172 T H -0.1557 Soluble
173 S H -0.1953 Soluble
174 G H -0.2207 Soluble
175 V H 0.1553 Aggregation-prone
176 H H -0.1129 Soluble
177 T H 0.0448 Aggregation-prone
178 F H 0.0000 Buried
179 P H -0.1562 Soluble
180 A H 0.1904 Aggregation-prone
181 V H 0.4682 Aggregation-prone
182 L H 1.2757 Aggregation-prone
183 Q H 0.2757 Aggregation-prone
184 S H 0.0066 Aggregation-prone
185 S H -0.1925 Soluble
186 G H 0.0390 Aggregation-prone
187 L H 0.0003 Aggregation-prone
188 Y H 0.0000 Buried
189 S H 0.0000 Buried
190 L H 0.0000 Buried
191 S H 0.0000 Buried
192 S H 0.0000 Buried
193 V H 0.0000 Buried
194 V H 0.0000 Buried
195 T H -0.1505 Soluble
196 V H 0.0000 Buried
197 P H -0.6485 Soluble
198 S H -0.8849 Soluble
199 S H -0.7463 Soluble
200 S H -0.5507 Soluble
201 L H -0.5244 Soluble
202 G H -0.9263 Soluble
203 T H -0.8079 Soluble
204 Q H -1.2866 Soluble
205 T H -1.2181 Soluble
206 Y H 0.0000 Buried
207 I H -1.3769 Soluble
208 C H 0.0000 Buried
209 N H -1.5309 Soluble
210 V H 0.0000 Buried
211 N H -2.2217 Soluble
212 H H 0.0000 Buried
213 K H -2.8196 Soluble
214 P H -1.6138 Soluble
215 S H -1.8788 Soluble
216 N H -2.5346 Soluble
217 T H -2.1483 Soluble
218 K H -2.7994 Soluble
219 V H -1.8384 Soluble
220 D H -2.6181 Soluble
221 K H -2.0145 Soluble
222 R H -2.5629 Soluble
223 V H 0.0000 Buried
224 E H -2.2222 Soluble
225 P H -1.5373 Soluble
226 K H -2.2515 Soluble
1 D L -1.9005 Soluble
2 I L 0.0000 Buried
3 Q L -2.2105 Soluble
4 M L 0.0000 Buried
5 T L -1.3289 Soluble
6 Q L 0.0000 Buried
7 S L -0.7450 Soluble
8 P L -0.3225 Soluble
9 S L -0.6132 Soluble
10 S L -0.3183 Soluble
11 L L -0.1554 Soluble
12 S L -0.6371 Soluble
13 A L 0.0000 Buried
14 S L -0.7926 Soluble
15 V L -0.0712 Soluble
16 G L -0.9184 Soluble
17 D L -1.7207 Soluble
18 R L -2.3128 Soluble
19 V L 0.0000 Buried
20 T L -0.5742 Soluble
21 I L 0.0000 Buried
22 T L -0.8473 Soluble
23 C L 0.0000 Buried
24 R L -2.9550 Soluble
25 A L 0.0000 Buried
26 S L -2.0768 Soluble
27 Q L -2.2099 Soluble
28 G L -1.4654 Soluble
29 I L 0.0000 Buried
36 S L -0.7334 Soluble
37 S L -0.3996 Soluble
38 W L 0.2186 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 -2.0032 Soluble
46 P L -2.1176 Soluble
47 E L -3.0044 Soluble
48 K L -3.1887 Soluble
49 A L -1.8752 Soluble
50 P L 0.0000 Buried
51 K L -1.4396 Soluble
52 S L 0.0000 Buried
53 L L 0.0000 Buried
54 I L 0.0000 Buried
55 Y L 0.2185 Aggregation-prone
56 A L 0.0839 Aggregation-prone
57 A L 0.0000 Buried
65 S L -0.2142 Soluble
66 S L 0.0938 Aggregation-prone
67 L L 0.3831 Aggregation-prone
68 Q L 0.0000 Buried
69 S L -0.2556 Soluble
70 G L -0.4184 Soluble
71 V L -0.2496 Soluble
72 P L -0.2651 Soluble
74 S L -0.4025 Soluble
75 R L -0.8395 Soluble
76 F L 0.0000 Buried
77 S L -0.2400 Soluble
78 G L -0.2552 Soluble
79 S L -0.6914 Soluble
80 G L -1.1234 Soluble
83 S L -1.0622 Soluble
84 G L -1.2611 Soluble
85 T L -1.9186 Soluble
86 D L -2.5493 Soluble
87 F L 0.0000 Buried
88 T L -0.8320 Soluble
89 L L 0.0000 Buried
90 T L -0.6295 Soluble
91 I L 0.0000 Buried
92 S L -1.3524 Soluble
93 S L -1.2615 Soluble
94 L L 0.0000 Buried
95 Q L -1.1042 Soluble
96 P L -1.0628 Soluble
97 E L -1.9391 Soluble
98 D L 0.0000 Buried
99 F L -0.4721 Soluble
100 A L 0.0000 Buried
101 T L -0.4925 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 0.0000 Buried
108 N L 0.3425 Aggregation-prone
109 I L 1.1647 Aggregation-prone
114 Y L 0.9018 Aggregation-prone
115 P L 0.1338 Aggregation-prone
116 Y L 0.0000 Buried
117 T L -0.5834 Soluble
118 F L 0.0000 Buried
119 G L 0.0000 Buried
120 Q L -1.6667 Soluble
121 G L 0.0000 Buried
122 T L 0.0000 Buried
123 K L -0.6759 Soluble
124 L L 0.0000 Buried
125 E L -0.7452 Soluble
126 I L -0.6682 Soluble
127 K L -1.5174 Soluble
128 R L -1.2805 Soluble
129 T L 0.1232 Aggregation-prone
130 V L 1.1499 Aggregation-prone
131 A L 0.4509 Aggregation-prone
132 A L 0.0190 Aggregation-prone
133 P L 0.0000 Buried
134 S L -0.0958 Soluble
135 V L 0.0054 Aggregation-prone
136 F L 0.0382 Aggregation-prone
137 I L 0.0000 Buried
138 F L 0.0000 Buried
139 P L -0.7784 Soluble
140 P L -0.7469 Soluble
141 S L -1.5448 Soluble
142 D L -2.7465 Soluble
143 E L -2.5218 Soluble
144 Q L 0.0000 Buried
145 L L -2.1092 Soluble
146 K L -2.6641 Soluble
147 S L -1.6854 Soluble
148 G L -1.1316 Soluble
149 T L -0.8485 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 -1.1234 Soluble
159 F L 0.0000 Buried
160 Y L 0.0000 Buried
161 P L -1.2984 Soluble
162 R L -2.1359 Soluble
163 E L -2.8061 Soluble
164 A L -2.1353 Soluble
165 K L -2.3861 Soluble
166 V L -1.1976 Soluble
167 Q L -0.6463 Soluble
168 W L 0.0000 Buried
169 K L -0.6162 Soluble
170 V L 0.0000 Buried
171 D L -1.8705 Soluble
172 N L -1.4540 Soluble
173 A L -0.3684 Soluble
174 L L 0.5735 Aggregation-prone
175 Q L -0.1852 Soluble
176 S L -0.4622 Soluble
177 G L -0.9426 Soluble
178 N L -0.8869 Soluble
179 S L -1.3020 Soluble
180 Q L -1.7682 Soluble
181 E L -2.0259 Soluble
182 S L -0.7122 Soluble
183 V L -0.1319 Soluble
184 T L -0.5938 Soluble
185 E L -1.4479 Soluble
186 Q L -1.6328 Soluble
187 D L -2.1499 Soluble
188 S L -1.9661 Soluble
189 K L -2.8607 Soluble
190 D L -3.0296 Soluble
191 S L -2.3340 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 -0.8466 Soluble
199 L L 0.0000 Buried
200 T L -0.4001 Soluble
201 L L -0.6194 Soluble
202 S L -1.0597 Soluble
203 K L -2.0774 Soluble
204 A L -1.9016 Soluble
205 D L -2.5645 Soluble
206 Y L -2.4320 Soluble
207 E L -3.4752 Soluble
208 K L -3.5377 Soluble
209 H L -3.1628 Soluble
210 K L -3.0657 Soluble
211 V L -1.6820 Soluble
212 Y L 0.0000 Buried
213 A L 0.0000 Buried
214 C L 0.0000 Buried
215 E L -0.9493 Soluble
216 V L 0.0000 Buried
217 T L -1.2035 Soluble
218 H L 0.0000 Buried
219 Q L -1.5975 Soluble
220 G L -0.4747 Soluble
221 L L -0.3666 Soluble
222 S L -0.4571 Soluble
223 S L -0.4398 Soluble
224 P L -0.5960 Soluble
225 V L 0.1032 Aggregation-prone
226 T L -0.5206 Soluble
227 K L -0.8759 Soluble
228 S L -0.7385 Soluble
229 F L -1.4789 Soluble
230 N L -2.7844 Soluble
231 R L -3.1740 Soluble
232 G L -2.3183 Soluble
233 E L -2.6099 Soluble
234 C L -1.0040 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
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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 -0.7345 2.4333 CSV PDB
4.5 -0.78 2.3763 CSV PDB
5.0 -0.8324 2.3108 CSV PDB
5.5 -0.8811 2.242 CSV PDB
6.0 -0.9144 2.1721 CSV PDB
6.5 -0.9229 2.1019 CSV PDB
7.0 -0.9062 2.0319 CSV PDB
7.5 -0.8727 1.9627 CSV PDB
8.0 -0.8302 1.8963 CSV PDB
8.5 -0.7809 1.8369 CSV PDB
9.0 -0.7246 1.7916 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH