Idarucizumab / 4jn1

A4DAB140_4jn1_H_L | Source PDB: 4jn1 | Chains: H, L | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.582
Max Score
2.2281
Min Score
-3.6607
Total Score
-257.81
Score CDR
0.2663
Score non-CDR
-0.6997

Calculation Parameters

Chain Sequence(s) QVQLQESGPGLVKPSETLSLTCTVSGFSLTSYIVDWIRQPPGKGLEWIGVIWAGGSTGYNSALRSRVSITKDTSKNQFSLKLSSVTAADTAVYYCASAAYYSYYNYDGFAYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDVVMTQSPLSLPVTLGQPASISCKSSQSLLYTDGKTYLYWFLQRPGQSPRRLIYLVSKLDSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCLQSTHFPHTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC 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 -3.6607
Maximum Score 2.2281
Average Score -0.582
Total Score -257.8098

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

Index Residue Chain A4D Score Classification
1 Q H -1.3805 Soluble
2 V H -0.9160 Soluble
3 Q H -1.7845 Soluble
4 L H 0.0000 Buried
5 Q H -1.8733 Soluble
6 E H 0.0000 Buried
7 S H -0.7216 Soluble
8 G H -0.9915 Soluble
9 P H -0.5784 Soluble
11 G H -0.3514 Soluble
12 L H -0.0796 Soluble
13 V H -0.9869 Soluble
14 K H -2.2700 Soluble
15 P H -1.6009 Soluble
16 S H -1.6106 Soluble
17 E H -2.4058 Soluble
18 T H -1.5560 Soluble
19 L H 0.0000 Buried
20 S H -0.7981 Soluble
21 L H 0.0000 Buried
22 T H -0.7637 Soluble
23 C H 0.0000 Buried
24 T H -1.2867 Soluble
25 V H 0.0000 Buried
26 S H -1.3799 Soluble
27 G H -0.8384 Soluble
28 F H 0.0360 Aggregation-prone
29 S H 0.5208 Aggregation-prone
30 L H 1.6314 Aggregation-prone
35 T H 1.1317 Aggregation-prone
36 S H 0.6895 Aggregation-prone
37 Y H 0.6155 Aggregation-prone
38 I H 0.0000 Buried
39 V H 0.0000 Buried
40 D H 0.0000 Buried
41 W H 0.0000 Buried
42 I H 0.0000 Buried
43 R H 0.0000 Buried
44 Q H -0.7919 Soluble
45 P H -0.9106 Soluble
46 P H -0.9950 Soluble
47 G H -1.4743 Soluble
48 K H -2.2630 Soluble
49 G H -1.3580 Soluble
50 L H 0.0000 Buried
51 E H -0.7835 Soluble
52 W H 0.0000 Buried
53 I H 0.0000 Buried
54 G H 0.0000 Buried
55 V H 0.0000 Buried
56 I H 0.0000 Buried
57 W H 0.0692 Aggregation-prone
58 A H -0.1220 Soluble
59 G H -0.6649 Soluble
63 G H -0.7229 Soluble
64 S H -0.5119 Soluble
65 T H -0.1157 Soluble
66 G H 0.3509 Aggregation-prone
67 Y H 0.2576 Aggregation-prone
68 N H 0.0000 Buried
69 S H -0.5257 Soluble
70 A H -0.7320 Soluble
71 L H 0.0000 Buried
72 R H -2.0660 Soluble
74 S H -1.2694 Soluble
75 R H -1.2754 Soluble
76 V H 0.0000 Buried
77 S H -0.5891 Soluble
78 I H 0.0000 Buried
79 T H -1.1082 Soluble
80 K H -2.0810 Soluble
81 D H -1.8241 Soluble
82 T H -1.2675 Soluble
83 S H -1.6087 Soluble
84 K H -2.3789 Soluble
85 N H -1.7330 Soluble
86 Q H -1.7662 Soluble
87 F H 0.0000 Buried
88 S H -0.8818 Soluble
89 L H 0.0000 Buried
90 K H -1.2089 Soluble
91 L H 0.0000 Buried
92 S H -1.3530 Soluble
93 S H -1.2544 Soluble
94 V H 0.0000 Buried
95 T H -0.6477 Soluble
96 A H -0.1743 Soluble
97 A H 0.0509 Aggregation-prone
98 D H 0.0000 Buried
99 T H 0.1079 Aggregation-prone
100 A H 0.0000 Buried
101 V H 0.1151 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 S H 0.0000 Buried
107 A H 0.0000 Buried
108 A H 0.7657 Aggregation-prone
109 Y H 1.5420 Aggregation-prone
110 Y H 2.0191 Aggregation-prone
111 S H 1.6179 Aggregation-prone
111A Y H 2.2281 Aggregation-prone
112B Y H 1.8418 Aggregation-prone
112A N H 0.9925 Aggregation-prone
112 Y H 1.2488 Aggregation-prone
113 D H 0.2594 Aggregation-prone
114 G H 0.0000 Buried
115 F H 0.0000 Buried
116 A H 0.0549 Aggregation-prone
117 Y H -0.0806 Soluble
118 W H -0.5089 Soluble
119 G H 0.0000 Buried
120 Q H -1.8237 Soluble
121 G H -1.0124 Soluble
122 T H 0.0000 Buried
123 L H -0.0471 Soluble
124 V H 0.0000 Buried
125 T H -0.1268 Soluble
126 V H 0.0000 Buried
127 S H -0.6655 Soluble
128 S H -0.8273 Soluble
129 A H -0.5033 Soluble
130 S H -0.6175 Soluble
131 T H -0.7625 Soluble
132 K H -1.2911 Soluble
133 G H -1.3015 Soluble
134 P H 0.0000 Buried
135 S H -0.3435 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -1.0203 Soluble
139 L H 0.0000 Buried
140 A H -0.9500 Soluble
141 P H 0.0000 Buried
142 S H -0.6218 Soluble
143 S H -0.6234 Soluble
144 K H -0.9564 Soluble
145 S H 0.0000 Buried
146 T H -0.6249 Soluble
147 S H -0.6667 Soluble
148 G H -0.8282 Soluble
149 G H -0.8833 Soluble
150 T H -0.5887 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 -0.3609 Soluble
160 Y H 0.0000 Buried
161 F H -0.2315 Soluble
162 P H 0.0000 Buried
163 E H -0.4572 Soluble
164 P H -0.5951 Soluble
165 V H -0.5403 Soluble
166 T H -0.4938 Soluble
167 V H -0.2942 Soluble
168 S H -0.3523 Soluble
169 W H 0.0000 Buried
170 N H -0.7031 Soluble
171 S H -0.6516 Soluble
172 G H -0.5601 Soluble
173 A H -0.2353 Soluble
174 L H 0.0146 Aggregation-prone
175 T H -0.1613 Soluble
176 S H -0.1861 Soluble
177 G H -0.2219 Soluble
178 V H 0.1896 Aggregation-prone
179 H H -0.1353 Soluble
180 T H 0.0139 Aggregation-prone
181 F H 0.0000 Buried
182 P H -0.5007 Soluble
183 A H 0.0398 Aggregation-prone
184 V H 0.3764 Aggregation-prone
185 L H 1.2057 Aggregation-prone
186 Q H 0.2631 Aggregation-prone
187 S H -0.0746 Soluble
188 S H -0.2145 Soluble
189 G H 0.0658 Aggregation-prone
190 L H 0.1686 Aggregation-prone
191 Y H 0.4584 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 -0.1423 Soluble
199 V H 0.0000 Buried
200 P H -0.5230 Soluble
201 S H -0.5699 Soluble
202 S H -0.5855 Soluble
203 S H -0.6089 Soluble
204 L H -0.7348 Soluble
205 G H -0.9255 Soluble
206 T H -0.6863 Soluble
207 Q H -0.9269 Soluble
208 T H -1.0290 Soluble
209 Y H 0.0000 Buried
210 I H -1.1114 Soluble
211 C H 0.0000 Buried
212 N H -1.4013 Soluble
213 V H 0.0000 Buried
214 N H -1.7094 Soluble
215 H H 0.0000 Buried
216 K H -2.5784 Soluble
217 P H -1.4802 Soluble
218 S H -1.7021 Soluble
219 N H -2.4630 Soluble
220 T H -1.9738 Soluble
221 K H -2.5381 Soluble
222 V H -1.3691 Soluble
223 D H -2.4532 Soluble
224 K H -1.9405 Soluble
225 K H -2.4193 Soluble
226 V H 0.0000 Buried
227 E H -2.4364 Soluble
228 P H -1.4659 Soluble
229 K H -1.1078 Soluble
230 S H -0.5003 Soluble
231 C H -0.0406 Soluble
1 D L -1.2189 Soluble
2 V L 0.0000 Buried
3 V L 0.7728 Aggregation-prone
4 M L 0.0000 Buried
5 T L -0.3234 Soluble
6 Q L -0.1795 Soluble
7 S L -0.1101 Soluble
8 P L 0.2855 Aggregation-prone
9 L L 1.1329 Aggregation-prone
10 S L 0.2354 Aggregation-prone
11 L L -0.1871 Soluble
12 P L -0.7836 Soluble
13 V L 0.0000 Buried
14 T L -0.9533 Soluble
15 L L -0.4556 Soluble
16 G L 0.0000 Buried
17 Q L -1.6139 Soluble
18 P L -1.6958 Soluble
19 A L 0.0000 Buried
20 S L -0.6828 Soluble
21 I L 0.0000 Buried
22 S L -0.8990 Soluble
23 C L 0.0000 Buried
24 K L -2.0489 Soluble
25 S L 0.0000 Buried
26 S L -0.9378 Soluble
27 Q L -1.5238 Soluble
28 S L -0.7486 Soluble
29 L L 0.0000 Buried
30 L L 0.8970 Aggregation-prone
31 Y L 0.6144 Aggregation-prone
32 T L -0.2393 Soluble
34 D L -1.0158 Soluble
35 G L -0.7457 Soluble
36 K L -0.4085 Soluble
37 T L 0.2915 Aggregation-prone
38 Y L 0.4518 Aggregation-prone
39 L L 0.0000 Buried
40 Y L 0.0000 Buried
41 W L 0.0000 Buried
42 F L 0.0000 Buried
43 L L 0.0000 Buried
44 Q L 0.0000 Buried
45 R L -1.9185 Soluble
46 P L -1.6875 Soluble
47 G L -1.6759 Soluble
48 Q L -2.2111 Soluble
49 S L -1.5041 Soluble
50 P L 0.0000 Buried
51 R L -1.5262 Soluble
52 R L 0.0000 Buried
53 L L 0.0000 Buried
54 I L 0.0000 Buried
55 Y L -0.1522 Soluble
56 L L -0.0752 Soluble
57 V L -0.2832 Soluble
65 S L -0.8227 Soluble
66 K L -1.4576 Soluble
67 L L -0.8438 Soluble
68 D L -0.7299 Soluble
69 S L -0.5918 Soluble
70 G L -0.7142 Soluble
71 V L -0.7631 Soluble
72 P L -1.1036 Soluble
74 D L -1.9725 Soluble
75 R L -1.9983 Soluble
76 F L 0.0000 Buried
77 S L -1.1830 Soluble
78 G L -0.6774 Soluble
79 S L -0.9068 Soluble
80 G L -1.2390 Soluble
83 S L -0.9143 Soluble
84 G L -0.7805 Soluble
85 T L -1.6766 Soluble
86 D L -2.6555 Soluble
87 F L 0.0000 Buried
88 T L -1.0683 Soluble
89 L L 0.0000 Buried
90 K L -1.3889 Soluble
91 I L 0.0000 Buried
92 S L -2.1172 Soluble
93 R L -2.5827 Soluble
94 V L 0.0000 Buried
95 E L -1.8039 Soluble
96 A L -1.7371 Soluble
97 E L -2.1399 Soluble
98 D L 0.0000 Buried
99 V L 0.0000 Buried
100 G L -1.1214 Soluble
101 V L -0.3078 Soluble
102 Y L 0.0000 Buried
103 Y L 0.0000 Buried
104 C L 0.0000 Buried
105 L L 0.0000 Buried
106 Q L 0.0000 Buried
107 S L 0.4097 Aggregation-prone
108 T L 0.5353 Aggregation-prone
109 H L 0.3766 Aggregation-prone
114 F L 1.3991 Aggregation-prone
115 P L 0.5291 Aggregation-prone
116 H L 0.3665 Aggregation-prone
117 T L 0.1637 Aggregation-prone
118 F L 0.1687 Aggregation-prone
119 G L 0.0000 Buried
120 G L -0.3302 Soluble
121 G L 0.0000 Buried
122 T L 0.0000 Buried
123 K L -0.5637 Soluble
124 V L 0.0000 Buried
125 E L -1.2515 Soluble
126 I L 0.0000 Buried
127 K L -1.2023 Soluble
128 R L -0.8677 Soluble
129 T L -0.1036 Soluble
130 V L 0.2981 Aggregation-prone
131 A L 0.1129 Aggregation-prone
132 A L -0.0891 Soluble
133 P L 0.0000 Buried
134 S L -0.0643 Soluble
135 V L -0.1632 Soluble
136 F L 0.0000 Buried
137 I L 0.0000 Buried
138 F L 0.0000 Buried
139 P L -0.5950 Soluble
140 P L 0.0000 Buried
141 S L -1.3416 Soluble
142 D L -2.5803 Soluble
143 E L -2.2282 Soluble
144 Q L 0.0000 Buried
145 L L -2.0393 Soluble
146 K L -2.5940 Soluble
147 S L -1.5797 Soluble
148 G L -1.0977 Soluble
149 T L -0.8884 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 -0.8602 Soluble
159 F L 0.0000 Buried
160 Y L 0.0000 Buried
161 P L -1.7810 Soluble
162 R L -3.1541 Soluble
163 E L -3.2790 Soluble
164 A L -2.3269 Soluble
165 K L -2.3659 Soluble
166 V L -1.1818 Soluble
167 Q L -0.7721 Soluble
168 W L 0.0000 Buried
169 K L -0.7447 Soluble
170 V L 0.0000 Buried
171 D L -1.8358 Soluble
172 N L -1.5667 Soluble
173 A L -0.4097 Soluble
174 L L 0.2843 Aggregation-prone
175 Q L -0.3024 Soluble
176 S L -0.4927 Soluble
177 G L -0.9014 Soluble
178 N L -0.8098 Soluble
179 S L -1.1923 Soluble
180 Q L -1.5325 Soluble
181 E L -2.0623 Soluble
182 S L -1.1148 Soluble
183 V L -0.9181 Soluble
184 T L -1.2553 Soluble
185 E L -2.4530 Soluble
186 Q L 0.0000 Buried
187 D L -2.1877 Soluble
188 S L -2.3088 Soluble
189 K L -2.5767 Soluble
190 D L -1.8000 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 -0.7312 Soluble
199 L L 0.0000 Buried
200 T L -0.4256 Soluble
201 L L -0.6375 Soluble
202 S L -0.9931 Soluble
203 K L -2.0456 Soluble
204 A L -1.8914 Soluble
205 D L -2.4708 Soluble
206 Y L 0.0000 Buried
207 E L -3.6382 Soluble
208 K L -3.6607 Soluble
209 H L -2.9264 Soluble
210 K L -3.1226 Soluble
211 V L -1.1639 Soluble
212 Y L 0.0000 Buried
213 A L -0.6674 Soluble
215 E L -0.8313 Soluble
216 V L 0.0000 Buried
217 T L -1.2596 Soluble
218 H L 0.0000 Buried
219 Q L -1.5873 Soluble
220 G L -0.4274 Soluble
221 L L -0.2326 Soluble
222 S L -0.4540 Soluble
223 S L -0.4092 Soluble
224 P L -0.6016 Soluble
225 V L 0.0768 Aggregation-prone
226 T L -0.4625 Soluble
227 K L -0.8396 Soluble
228 S L -0.5936 Soluble
229 F L 0.0000 Buried
230 N L -1.6765 Soluble
231 R L -2.2987 Soluble
232 G L -1.9049 Soluble
233 E L -2.1396 Soluble
234 C L -0.4922 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 -0.6045 3.6875 CSV PDB
4.5 -0.6428 3.6338 CSV PDB
5.0 -0.6877 3.5724 CSV PDB
5.5 -0.7296 3.5177 CSV PDB
6.0 -0.7568 3.4763 CSV PDB
6.5 -0.7607 3.4396 CSV PDB
7.0 -0.7411 3.3913 CSV PDB
7.5 -0.7055 3.3262 CSV PDB
8.0 -0.6606 3.2516 CSV PDB
8.5 -0.6091 3.1775 CSV PDB
9.0 -0.5517 3.1145 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH