Spesolimab / 6u6u

A4DAB247_6u6u_H_L | Source PDB: 6u6u | Chains: H, L | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.7604
Max Score
1.4568
Min Score
-3.8604
Total Score
-330.02
Score CDR
-0.3822
Score non-CDR
-0.8064

Calculation Parameters

Chain Sequence(s) QVQLVQSGAEVKKPGASVKVSCKASGYSFTSSWIHWVKQAPGQGLEWMGEINPGNVRTNYNENFRNKVTMTVDTSISTAYMELSRLRSDDTAVYYCTVVFYGEPYFPYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSQIVLTQSPGTLSLSPGERATMTCTASSSVSSSYFHWYQQKPGQAPRLWIYRTSRLASGVPDRFSGSGSGTDFTLTISRLEPDAATYYCHQFHRSPLTFGAGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE 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 -3.8604
Maximum Score 1.4568
Average Score -0.7604
Total Score -330.02

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

Index Residue Chain A4D Score Classification
1 Q H -1.5216 Soluble
2 V H -1.0809 Soluble
3 Q H -1.3128 Soluble
4 L H 0.0000 Buried
5 V H 0.7454 Aggregation-prone
6 Q H 0.0000 Buried
7 S H -0.5193 Soluble
8 G H -0.9227 Soluble
9 A H 0.0000 Buried
11 E H -1.3694 Soluble
12 V H -1.0588 Soluble
13 K H -1.7479 Soluble
14 K H -2.6762 Soluble
15 P H -2.3445 Soluble
16 G H -2.3014 Soluble
17 A H -1.7830 Soluble
18 S H -1.7911 Soluble
19 V H 0.0000 Buried
20 K H -1.7412 Soluble
21 V H 0.0000 Buried
22 S H -0.4749 Soluble
23 C H 0.0000 Buried
24 K H -0.5575 Soluble
25 A H 0.0000 Buried
26 S H -0.8107 Soluble
27 G H -1.1598 Soluble
28 Y H -0.4864 Soluble
29 S H -0.3204 Soluble
30 F H 0.0000 Buried
35 T H -0.2852 Soluble
36 S H -0.1351 Soluble
37 S H 0.0000 Buried
38 W H 0.2733 Aggregation-prone
39 I H 0.0000 Buried
40 H H 0.0000 Buried
41 W H 0.0000 Buried
42 V H 0.0000 Buried
43 K H -0.6426 Soluble
44 Q H -0.7805 Soluble
45 A H -1.1097 Soluble
46 P H -1.0216 Soluble
47 G H -1.2133 Soluble
48 Q H -1.7109 Soluble
49 G H -1.0751 Soluble
50 L H 0.0000 Buried
51 E H -1.3301 Soluble
52 W H 0.0000 Buried
53 M H 0.0000 Buried
54 G H 0.0000 Buried
55 E H -0.3517 Soluble
56 I H 0.0000 Buried
57 N H 0.0000 Buried
58 P H 0.0000 Buried
59 G H -0.8927 Soluble
62 N H -1.2634 Soluble
63 V H 0.1372 Aggregation-prone
64 R H -1.5931 Soluble
65 T H -0.8041 Soluble
66 N H -1.2363 Soluble
67 Y H -1.3560 Soluble
68 N H 0.0000 Buried
69 E H -3.3655 Soluble
70 N H -2.9848 Soluble
71 F H 0.0000 Buried
72 R H -3.5880 Soluble
74 N H -2.9779 Soluble
75 K H -2.3135 Soluble
76 V H 0.0000 Buried
77 T H -0.9510 Soluble
78 M H 0.0000 Buried
79 T H -0.1685 Soluble
80 V H 0.1623 Aggregation-prone
81 D H -0.5012 Soluble
82 T H -0.0693 Soluble
83 S H 0.1540 Aggregation-prone
84 I H 0.7005 Aggregation-prone
85 S H -0.0504 Soluble
86 T H 0.0000 Buried
87 A H 0.0000 Buried
88 Y H -0.5825 Soluble
89 M H 0.0000 Buried
90 E H -1.3523 Soluble
91 L H 0.0000 Buried
92 S H -1.9821 Soluble
93 R H -2.9561 Soluble
94 L H 0.0000 Buried
95 R H -3.4154 Soluble
96 S H -2.2665 Soluble
97 D H -2.5013 Soluble
98 D H 0.0000 Buried
99 T H -1.0186 Soluble
100 A H 0.0000 Buried
101 V H 0.1429 Aggregation-prone
102 Y H 0.0000 Buried
103 Y H 0.0000 Buried
104 C H 0.0000 Buried
105 T H 0.0000 Buried
106 V H 0.0000 Buried
107 V H 0.0000 Buried
108 F H 0.6218 Aggregation-prone
109 Y H 0.9925 Aggregation-prone
110 G H -0.1375 Soluble
112 E H -0.5185 Soluble
113 P H -0.1716 Soluble
114 Y H 0.0000 Buried
115 F H 0.0000 Buried
116 P H 0.0193 Aggregation-prone
117 Y H -0.0777 Soluble
118 W H -0.1551 Soluble
119 G H 0.0000 Buried
120 Q H -1.1453 Soluble
121 G H -0.5432 Soluble
122 T H 0.0000 Buried
123 L H -0.0353 Soluble
124 V H 0.0000 Buried
125 T H -1.0037 Soluble
126 V H 0.0000 Buried
127 S H -1.2181 Soluble
128 S H -0.9546 Soluble
129 A H -0.5603 Soluble
130 S H -0.6827 Soluble
131 T H -0.8160 Soluble
132 K H -1.0594 Soluble
133 G H -1.3002 Soluble
134 P H -0.5728 Soluble
135 S H -0.2818 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -1.2591 Soluble
139 L H 0.0000 Buried
140 A H -1.3793 Soluble
141 P H 0.0000 Buried
142 S H -1.2731 Soluble
143 S H -1.0153 Soluble
144 K H -1.1978 Soluble
145 S H 0.0000 Buried
146 T H -0.7005 Soluble
147 S H -0.6578 Soluble
148 G H -0.7774 Soluble
149 G H -0.8528 Soluble
150 T H -0.5812 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 -0.3128 Soluble
160 Y H 0.0000 Buried
161 F H -0.1769 Soluble
162 P H 0.0000 Buried
163 E H -0.8443 Soluble
164 P H -0.8801 Soluble
165 V H 0.0000 Buried
166 T H -0.6739 Soluble
167 V H -0.3235 Soluble
168 S H -0.4619 Soluble
169 W H 0.0000 Buried
170 N H -0.9208 Soluble
171 S H -0.7227 Soluble
172 G H -0.5808 Soluble
173 A H -0.2675 Soluble
174 L H -0.0295 Soluble
175 T H -0.1917 Soluble
176 S H -0.1950 Soluble
177 G H -0.2827 Soluble
178 V H 0.1492 Aggregation-prone
179 H H -0.3123 Soluble
180 T H -0.1860 Soluble
181 F H 0.0000 Buried
182 P H -0.3530 Soluble
183 A H 0.2514 Aggregation-prone
184 V H 0.7226 Aggregation-prone
185 L H 1.4568 Aggregation-prone
186 Q H 0.4190 Aggregation-prone
187 S H -0.0033 Soluble
188 S H -0.1611 Soluble
189 G H 0.1760 Aggregation-prone
190 L H 0.2973 Aggregation-prone
191 Y H 0.5205 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 -0.1287 Soluble
199 V H 0.0000 Buried
200 P H -0.6213 Soluble
201 S H -0.5650 Soluble
202 S H -0.5890 Soluble
203 S H -0.6038 Soluble
204 L H -0.8106 Soluble
205 G H -1.0005 Soluble
206 T H -0.7744 Soluble
207 Q H -1.3868 Soluble
208 T H -1.1959 Soluble
209 Y H -1.0283 Soluble
210 I H -1.4257 Soluble
211 C H 0.0000 Buried
212 N H -1.6803 Soluble
213 V H 0.0000 Buried
214 N H -1.9756 Soluble
215 H H 0.0000 Buried
216 K H -2.8333 Soluble
217 P H -1.7960 Soluble
218 S H -1.8206 Soluble
219 N H -2.5351 Soluble
220 T H -2.1066 Soluble
221 K H -2.7375 Soluble
222 V H -1.9576 Soluble
223 D H -2.8530 Soluble
224 K H -2.5285 Soluble
225 R H -2.9156 Soluble
226 V H 0.0000 Buried
227 E H -2.9218 Soluble
228 P H -2.1266 Soluble
229 K H -2.3367 Soluble
230 S H -1.3872 Soluble
1 Q L -1.2408 Soluble
2 I L 0.0000 Buried
3 V L 0.8966 Aggregation-prone
4 L L 0.0000 Buried
5 T L -0.0480 Soluble
6 Q L 0.0000 Buried
7 S L -0.4889 Soluble
8 P L -0.5835 Soluble
9 G L -0.8846 Soluble
10 T L -0.9069 Soluble
11 L L -0.5720 Soluble
12 S L -0.8963 Soluble
13 L L -1.3004 Soluble
14 S L -2.1790 Soluble
15 P L -2.4851 Soluble
16 G L -2.7797 Soluble
17 E L -3.1858 Soluble
18 R L -3.2119 Soluble
19 A L 0.0000 Buried
20 T L -0.6391 Soluble
21 M L 0.0000 Buried
22 T L -0.5242 Soluble
23 C L 0.0000 Buried
24 T L -0.7179 Soluble
25 A L 0.0000 Buried
26 S L -0.3189 Soluble
27 S L -0.7234 Soluble
28 S L -1.0059 Soluble
29 V L 0.0000 Buried
30 S L -0.5546 Soluble
36 S L -0.4090 Soluble
37 S L -0.4450 Soluble
38 Y L -0.1583 Soluble
39 F 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 -1.8553 Soluble
46 P L -1.5231 Soluble
47 G L -1.4783 Soluble
48 Q L -2.0820 Soluble
49 A L -1.2830 Soluble
50 P L 0.0000 Buried
51 R L -0.9238 Soluble
52 L L 0.0000 Buried
53 W L -0.2773 Soluble
54 I L 0.0000 Buried
55 Y L -0.4678 Soluble
56 R L -0.8536 Soluble
57 T L 0.0000 Buried
65 S L -1.0394 Soluble
66 R L -1.5223 Soluble
67 L L -0.7294 Soluble
68 A L 0.0000 Buried
69 S L -0.5531 Soluble
70 G L -0.6859 Soluble
71 V L 0.0000 Buried
72 P L -1.0748 Soluble
74 D L -2.1561 Soluble
75 R L -2.1496 Soluble
76 F L 0.0000 Buried
77 S L -0.9396 Soluble
78 G L -0.5925 Soluble
79 S L -0.9547 Soluble
80 G L -1.0879 Soluble
83 S L -1.0777 Soluble
84 G L -1.0486 Soluble
85 T L -1.2874 Soluble
86 D L -2.0987 Soluble
87 F L 0.0000 Buried
88 T L -0.6366 Soluble
89 L L 0.0000 Buried
90 T L -0.8168 Soluble
91 I L 0.0000 Buried
92 S L -2.6928 Soluble
93 R L -3.8604 Soluble
94 L L 0.0000 Buried
95 E L -3.0344 Soluble
96 P L -2.2956 Soluble
98 D L -1.4515 Soluble
99 A L -1.7156 Soluble
100 A L 0.0000 Buried
101 T L -0.9764 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 F L -0.4367 Soluble
108 H L -1.1938 Soluble
109 R L -2.2971 Soluble
114 S L -1.6287 Soluble
115 P L -1.4155 Soluble
116 L L 0.0000 Buried
117 T L 0.0000 Buried
118 F L 0.0000 Buried
119 G L 0.0000 Buried
120 A L -0.4268 Soluble
121 G L 0.0000 Buried
122 T L 0.0000 Buried
123 K L -1.7047 Soluble
124 L L 0.0000 Buried
125 E L -1.7190 Soluble
126 I L 0.0000 Buried
127 K L -1.9877 Soluble
128 R L -1.2472 Soluble
129 T L -0.1095 Soluble
130 V L 0.4295 Aggregation-prone
131 A L 0.0153 Aggregation-prone
132 A L -0.0703 Soluble
133 P L 0.0000 Buried
134 S L -0.1693 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 -0.9671 Soluble
140 P L -0.8902 Soluble
141 S L -1.6472 Soluble
142 D L -3.0026 Soluble
143 E L -2.9472 Soluble
144 Q L 0.0000 Buried
145 L L -2.2031 Soluble
146 K L -2.8090 Soluble
147 S L -1.7660 Soluble
148 G L -1.1568 Soluble
149 T L -1.1332 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 -0.8513 Soluble
159 F L 0.0000 Buried
160 Y L 0.0000 Buried
161 P L -1.8164 Soluble
162 R L -3.1110 Soluble
163 E L -3.2506 Soluble
164 A L -2.3286 Soluble
165 K L -2.3736 Soluble
166 V L -1.1268 Soluble
167 Q L -0.6819 Soluble
168 W L 0.0000 Buried
169 K L -0.4593 Soluble
170 V L 0.0000 Buried
171 D L -1.5750 Soluble
172 N L -1.3371 Soluble
173 A L -0.1356 Soluble
174 L L 0.7366 Aggregation-prone
175 Q L -0.2441 Soluble
176 S L -0.5754 Soluble
177 G L -1.1088 Soluble
178 N L -1.2310 Soluble
179 S L -1.2358 Soluble
180 Q L -1.2137 Soluble
181 E L -1.5690 Soluble
182 S L -0.6692 Soluble
183 V L -0.7790 Soluble
184 T L 0.0000 Buried
185 E L -2.2951 Soluble
186 Q L -2.2097 Soluble
187 D L -1.8672 Soluble
188 S L -2.0428 Soluble
189 K L -2.4854 Soluble
190 D L -1.8574 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 -0.6491 Soluble
199 L L 0.0000 Buried
200 T L -0.5182 Soluble
201 L L -0.7066 Soluble
202 S L -0.9717 Soluble
203 K L -1.9163 Soluble
204 A L -1.8297 Soluble
205 D L -2.4854 Soluble
206 Y L 0.0000 Buried
207 E L -3.5727 Soluble
208 K L -3.6076 Soluble
209 H L -2.9764 Soluble
210 K L -3.3155 Soluble
211 V L -1.4243 Soluble
212 Y L 0.0000 Buried
213 A L 0.0000 Buried
214 C L 0.0000 Buried
215 E L -0.7785 Soluble
216 V L 0.0000 Buried
217 T L -1.2319 Soluble
218 H L 0.0000 Buried
219 Q L -1.7350 Soluble
220 G L -0.4175 Soluble
221 L L -0.2267 Soluble
222 S L -0.4706 Soluble
223 S L -0.4215 Soluble
224 P L -0.5787 Soluble
225 V L 0.0497 Aggregation-prone
226 T L -0.3652 Soluble
227 K L -0.6367 Soluble
228 S L -0.6412 Soluble
229 F L 0.0000 Buried
230 N L -2.3012 Soluble
231 R L -2.9141 Soluble
232 G L -2.5556 Soluble
233 E L -2.7244 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 -0.8843 1.7754 CSV PDB
4.5 -0.9266 1.7655 CSV PDB
5.0 -0.9772 1.7547 CSV PDB
5.5 -1.0261 1.7435 CSV PDB
6.0 -1.0622 1.7323 CSV PDB
6.5 -1.0762 1.7211 CSV PDB
7.0 -1.0667 1.71 CSV PDB
7.5 -1.0408 1.6991 CSV PDB
8.0 -1.0058 1.6889 CSV PDB
8.5 -0.9644 1.6805 CSV PDB
9.0 -0.9172 1.6749 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH