Ustekinumab / 3hmw

A4DAB285_3hmw_H_L | Source PDB: 3hmw | Chains: H, L | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.7224
Max Score
1.4056
Min Score
-3.8244
Total Score
-312.09
Score CDR
-0.297
Score non-CDR
-0.7731

Calculation Parameters

Chain Sequence(s) EVQLVQSGAEVKKPGESLKISCKGSGYSFTTYWLGWVRQMPGKGLDWIGIMSPVDSDIRYSPSFQGQVTMSVDKSITTAYLQWNSLKASDTAMYYCARRRPGQGYFDFWGQGTLVTVSSSSTKGPSVFPLAPSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSDIQMTQSPSSLSASVGDRVTITCRASQGISSWLAWYQQKPEKAPKSLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYNIYPYTFGQGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC 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 -3.8244
Maximum Score 1.4056
Average Score -0.7224
Total Score -312.0876

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

Index Residue Chain A4D Score Classification
1 E H -2.2175 Soluble
2 V H -1.3045 Soluble
3 Q H -1.3952 Soluble
4 L H 0.0000 Buried
5 V H 0.6570 Aggregation-prone
6 Q H 0.0000 Buried
7 S H -0.4347 Soluble
8 G H -0.6660 Soluble
9 A H -0.5627 Soluble
11 E H -0.7323 Soluble
12 V H -0.4670 Soluble
13 K H -1.5832 Soluble
14 K H -2.6092 Soluble
15 P H -2.2769 Soluble
16 G H -2.1657 Soluble
17 E H -2.3972 Soluble
18 S H -2.1753 Soluble
19 L H 0.0000 Buried
20 K H -2.0996 Soluble
21 I H 0.0000 Buried
22 S H -0.4844 Soluble
23 C H 0.0000 Buried
24 K H -0.2274 Soluble
25 G H 0.0000 Buried
26 S H -0.7784 Soluble
27 G H -1.3752 Soluble
28 Y H -0.6067 Soluble
29 S H -0.1970 Soluble
30 F H 0.0000 Buried
35 T H 0.0797 Aggregation-prone
36 T H 0.2129 Aggregation-prone
37 Y H 0.2706 Aggregation-prone
38 W H 0.3014 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 -0.5850 Soluble
44 Q H -0.7816 Soluble
45 M H -0.7071 Soluble
46 P H -0.8842 Soluble
47 G H -1.3940 Soluble
48 K H -2.2559 Soluble
49 G H -1.5324 Soluble
50 L H 0.0000 Buried
51 D H -0.9631 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 0.3632 Aggregation-prone
62 D H -1.4917 Soluble
63 S H -1.2535 Soluble
64 D H -1.7791 Soluble
65 I H -0.8096 Soluble
66 R H -1.3761 Soluble
67 Y H -0.9188 Soluble
68 S H 0.0000 Buried
69 P H -1.3040 Soluble
70 S H -0.9913 Soluble
71 F H 0.0000 Buried
72 Q H -2.0902 Soluble
74 G H -1.6737 Soluble
75 Q H -2.1161 Soluble
76 V H 0.0000 Buried
77 T H -0.9737 Soluble
78 M H 0.0000 Buried
79 S H -0.3388 Soluble
80 V H -0.2369 Soluble
81 D H -0.6315 Soluble
82 K H -1.0230 Soluble
83 S H -0.2446 Soluble
84 I H 0.7680 Aggregation-prone
85 T H -0.2352 Soluble
86 T H 0.0000 Buried
87 A H 0.0000 Buried
88 Y H -0.5209 Soluble
89 L H 0.0000 Buried
90 Q H -1.5746 Soluble
91 W H 0.0000 Buried
92 N H -2.3399 Soluble
93 S H -2.1257 Soluble
94 L H 0.0000 Buried
95 K H -2.6118 Soluble
96 A H -1.4187 Soluble
97 S H -0.8655 Soluble
98 D H -0.8919 Soluble
99 T H -0.4512 Soluble
100 A H 0.0000 Buried
101 M H 0.0684 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 -0.4508 Soluble
108 R H -0.8746 Soluble
109 P H -0.8163 Soluble
110 G H -0.8702 Soluble
112 Q H -0.7334 Soluble
113 G H 0.0000 Buried
114 Y H 0.0000 Buried
115 F H 0.0000 Buried
116 D H -0.1556 Soluble
117 F H 0.2489 Aggregation-prone
118 W H 0.0074 Aggregation-prone
119 G H 0.0000 Buried
120 Q H -1.4021 Soluble
121 G H -0.6122 Soluble
122 T H 0.0000 Buried
123 L H -0.0825 Soluble
124 V H 0.0000 Buried
125 T H 0.0000 Buried
126 V H 0.0000 Buried
127 S H -1.2242 Soluble
128 S H -0.9922 Soluble
129 S H -0.7697 Soluble
130 S H -0.7534 Soluble
131 T H -0.6256 Soluble
132 K H -1.1444 Soluble
133 G H -1.3243 Soluble
134 P H -0.5512 Soluble
135 S H -0.2848 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -1.1132 Soluble
139 L H 0.0000 Buried
140 A H -1.1194 Soluble
141 P H 0.0000 Buried
142 S H -0.4178 Soluble
143 T H -0.2724 Soluble
144 S H -0.6257 Soluble
145 G H -0.9363 Soluble
146 G H -0.9082 Soluble
147 T H -0.5868 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 -0.2866 Soluble
157 Y H 0.0000 Buried
158 F H -0.2379 Soluble
159 P H 0.0000 Buried
160 E H -0.5732 Soluble
161 P H -0.7808 Soluble
162 V H 0.0000 Buried
163 T H -0.6035 Soluble
164 V H -0.1335 Soluble
165 S H -0.3384 Soluble
166 W H 0.0000 Buried
167 N H -0.7416 Soluble
168 S H -0.6286 Soluble
169 G H -0.4399 Soluble
170 A H -0.1890 Soluble
171 L H 0.0240 Aggregation-prone
172 T H -0.1589 Soluble
173 S H -0.1847 Soluble
174 G H -0.2299 Soluble
175 V H 0.1660 Aggregation-prone
176 H H -0.3387 Soluble
177 T H 0.0249 Aggregation-prone
178 F H 0.0000 Buried
179 P H -0.3263 Soluble
180 A H 0.2035 Aggregation-prone
181 V H 0.5873 Aggregation-prone
182 L H 1.4056 Aggregation-prone
183 Q H 0.4130 Aggregation-prone
184 S H -0.0320 Soluble
185 S H -0.1901 Soluble
186 G H 0.0599 Aggregation-prone
187 L H 0.1674 Aggregation-prone
188 Y H 0.4744 Aggregation-prone
189 S H 0.2862 Aggregation-prone
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 -0.1167 Soluble
196 V H 0.0000 Buried
197 P H -0.5774 Soluble
198 S H -0.6801 Soluble
199 S H -0.7722 Soluble
200 S H -0.6865 Soluble
201 L H -0.8561 Soluble
202 G H -1.1023 Soluble
203 T H -0.7941 Soluble
204 Q H -1.4020 Soluble
205 T H -1.2967 Soluble
206 Y H 0.0000 Buried
207 I H -1.2524 Soluble
208 C H 0.0000 Buried
209 N H -1.3709 Soluble
210 V H 0.0000 Buried
211 N H -1.7220 Soluble
212 H H 0.0000 Buried
213 K H -2.7439 Soluble
214 P H -1.5356 Soluble
215 S H -1.7509 Soluble
216 N H -2.4763 Soluble
217 T H -2.0151 Soluble
218 K H -2.6017 Soluble
219 V H -1.5972 Soluble
220 D H -2.4821 Soluble
221 K H -2.1882 Soluble
222 R H -2.6862 Soluble
223 V H 0.0000 Buried
224 E H -2.8576 Soluble
225 P H -1.8397 Soluble
226 K H -1.9414 Soluble
227 S H -1.1520 Soluble
1 D L -1.9680 Soluble
2 I L 0.0000 Buried
3 Q L -2.2944 Soluble
4 M L 0.0000 Buried
5 T L -1.3965 Soluble
6 Q L 0.0000 Buried
7 S L -0.7133 Soluble
8 P L -0.3980 Soluble
9 S L -0.7043 Soluble
10 S L -0.6158 Soluble
11 L L -0.4071 Soluble
12 S L -0.6798 Soluble
13 A L -1.0301 Soluble
14 S L -1.0467 Soluble
15 V L -0.4817 Soluble
16 G L -1.0034 Soluble
17 D L -1.8014 Soluble
18 R L -2.4398 Soluble
19 V L 0.0000 Buried
20 T L -0.5704 Soluble
21 I L 0.0000 Buried
22 T L -0.8403 Soluble
23 C L 0.0000 Buried
24 R L -2.8615 Soluble
25 A L -2.2252 Soluble
26 S L -2.1060 Soluble
27 Q L -2.2973 Soluble
28 G L -1.4976 Soluble
29 I L 0.0000 Buried
36 S L -0.7596 Soluble
37 S L -0.4036 Soluble
38 W L 0.3666 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 -1.4410 Soluble
45 K L -2.1169 Soluble
46 P L -2.0540 Soluble
47 E L -3.1027 Soluble
48 K L -3.1711 Soluble
49 A L -1.8346 Soluble
50 P L 0.0000 Buried
51 K L -1.3304 Soluble
52 S L 0.0000 Buried
53 L L 0.0000 Buried
54 I L 0.0000 Buried
55 Y L 0.1976 Aggregation-prone
56 A L 0.0873 Aggregation-prone
57 A L 0.0000 Buried
65 S L -0.1733 Soluble
66 S L 0.1041 Aggregation-prone
67 L L 0.3695 Aggregation-prone
68 Q L 0.0000 Buried
69 S L -0.2679 Soluble
70 G L -0.4189 Soluble
71 V L -0.2450 Soluble
72 P L -0.3096 Soluble
74 S L -0.4392 Soluble
75 R L -0.8789 Soluble
76 F L 0.0000 Buried
77 S L -0.3167 Soluble
78 G L 0.0000 Buried
79 S L -0.7119 Soluble
80 G L -1.2255 Soluble
83 S L -1.1812 Soluble
84 G L -1.3529 Soluble
85 T L -2.0902 Soluble
86 D L -2.8693 Soluble
87 F L 0.0000 Buried
88 T L -0.8515 Soluble
89 L L 0.0000 Buried
90 T L -0.6312 Soluble
91 I L 0.0000 Buried
92 S L -1.5417 Soluble
93 S L -1.3249 Soluble
94 L L 0.0000 Buried
95 Q L -1.4164 Soluble
96 P L -2.1546 Soluble
97 E L -2.4891 Soluble
98 D L 0.0000 Buried
99 F L 0.0000 Buried
100 A L 0.0000 Buried
101 T L -0.7508 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 0.3024 Aggregation-prone
109 I L 1.0861 Aggregation-prone
114 Y L 0.3555 Aggregation-prone
115 P L -0.1925 Soluble
116 Y L 0.0000 Buried
117 T L -0.5981 Soluble
118 F L 0.0000 Buried
119 G L 0.0000 Buried
120 Q L -1.6517 Soluble
121 G L 0.0000 Buried
122 T L 0.0000 Buried
123 K L -1.2577 Soluble
124 L L 0.0000 Buried
125 E L -1.3080 Soluble
126 I L 0.0000 Buried
127 K L -1.3135 Soluble
128 R L -1.0400 Soluble
129 T L -0.0560 Soluble
130 V L 0.4140 Aggregation-prone
131 A L 0.1573 Aggregation-prone
132 A L -0.1305 Soluble
133 P L 0.0000 Buried
134 S L -0.1966 Soluble
135 V L 0.0000 Buried
136 F L 0.0911 Aggregation-prone
137 I L 0.1149 Aggregation-prone
138 F L 0.0000 Buried
139 P L -0.5792 Soluble
140 P L 0.0000 Buried
141 S L -1.6382 Soluble
142 D L -2.7918 Soluble
143 E L -2.6439 Soluble
144 Q L 0.0000 Buried
145 L L -2.1686 Soluble
146 K L -2.7324 Soluble
147 S L -1.7517 Soluble
148 G L -1.3336 Soluble
149 T L -1.1228 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 -1.3087 Soluble
159 F L 0.0000 Buried
160 Y L -1.2375 Soluble
161 P L -1.7054 Soluble
162 R L -3.1137 Soluble
163 E L -3.2576 Soluble
164 A L -2.3803 Soluble
165 K L -2.5558 Soluble
166 V L -1.2466 Soluble
167 Q L -0.9521 Soluble
168 W L 0.0000 Buried
169 K L -0.7772 Soluble
170 V L 0.0000 Buried
171 D L -2.2192 Soluble
172 N L -1.6987 Soluble
173 A L -0.3344 Soluble
174 L L 0.6396 Aggregation-prone
175 Q L -0.3227 Soluble
176 S L -0.5495 Soluble
177 G L -1.0660 Soluble
178 N L -1.0128 Soluble
179 S L -1.1992 Soluble
180 Q L -1.2779 Soluble
181 E L -1.8938 Soluble
182 S L -0.8212 Soluble
183 V L -0.8384 Soluble
184 T L -1.2289 Soluble
185 E L -2.4536 Soluble
186 Q L 0.0000 Buried
187 D L -2.6844 Soluble
188 S L -2.6693 Soluble
189 K L -3.3005 Soluble
190 D L -3.2245 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 -0.6447 Soluble
199 L L 0.0000 Buried
200 T L -0.4055 Soluble
201 L L -0.7888 Soluble
202 S L -1.2232 Soluble
203 K L -2.2576 Soluble
204 A L -2.1029 Soluble
205 D L -3.0374 Soluble
206 Y L 0.0000 Buried
207 E L -3.6079 Soluble
208 K L -3.8244 Soluble
209 H L -3.3903 Soluble
210 K L -3.2817 Soluble
211 V L -1.7012 Soluble
212 Y L 0.0000 Buried
213 A L 0.0000 Buried
214 C L 0.0000 Buried
215 E L -1.1987 Soluble
216 V L 0.0000 Buried
217 T L -1.2551 Soluble
218 H L 0.0000 Buried
219 Q L -1.7343 Soluble
220 G L -0.4157 Soluble
221 L L -0.2310 Soluble
222 S L -0.4375 Soluble
223 S L -0.3941 Soluble
224 P L -0.5433 Soluble
225 V L 0.0341 Aggregation-prone
226 T L -0.5621 Soluble
227 K L -0.7336 Soluble
228 S L -0.7105 Soluble
229 F L -1.0603 Soluble
230 N L -2.1146 Soluble
231 R L -2.6193 Soluble
232 G L -2.2784 Soluble
233 E L -2.0807 Soluble
234 C L -0.7871 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 -0.7613 2.483 CSV PDB
4.5 -0.8101 2.4278 CSV PDB
5.0 -0.8658 2.3591 CSV PDB
5.5 -0.9174 2.2845 CSV PDB
6.0 -0.953 2.2078 CSV PDB
6.5 -0.9641 2.1306 CSV PDB
7.0 -0.951 2.0532 CSV PDB
7.5 -0.922 1.9764 CSV PDB
8.0 -0.8841 1.9014 CSV PDB
8.5 -0.8391 1.8316 CSV PDB
9.0 -0.7866 1.7738 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH