Idarucizumab / 4jn2

A4DAB140_4jn2_H_L | Source PDB: 4jn2 | Chains: H, L | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.6092
Max Score
1.8508
Min Score
-3.5626
Total Score
-263.18
Score CDR
0.1737
Score non-CDR
-0.7187

Calculation Parameters

Chain Sequence(s) QVQLQESGPGLVKPSETLSLTCTVGFSLTSYIVDWIRQPPGKGLEWIGVIWAGGSTGYNSALRSRVITKDTSKNQFSLKLSSVTAADTAVYYCASAAYYSYYNYDGFAYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSLGTQTYICNVNHKPSNTKVDKKVEPKSDVVMTQSPLSLPVTLGQPASISCKSSQSLLYTDGKTYLYWFLQRPGQSPRRLIYLVSKLDSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCLQSTHFPHTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQGNSQESTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC 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 -3.5626
Maximum Score 1.8508
Average Score -0.6092
Total Score -263.1842

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

Index Residue Chain A4D Score Classification
1 Q H -1.5776 Soluble
2 V H 0.0000 Buried
3 Q H -1.8535 Soluble
4 L H 0.0000 Buried
5 Q H -1.9107 Soluble
6 E H -1.2366 Soluble
7 S H -0.9121 Soluble
8 G H -0.5632 Soluble
9 P H -0.5620 Soluble
11 G H -0.4672 Soluble
12 L H -0.3502 Soluble
13 V H 0.0000 Buried
14 K H -2.4542 Soluble
15 P H -1.7200 Soluble
16 S H -1.7355 Soluble
17 E H -2.6215 Soluble
18 T H -1.8031 Soluble
19 L H 0.0000 Buried
20 S H -1.1143 Soluble
21 L H 0.0000 Buried
22 T H -0.9522 Soluble
23 C H 0.0000 Buried
24 T H -1.7048 Soluble
25 V H 0.0000 Buried
27 G H -1.0393 Soluble
28 F H -0.0484 Soluble
29 S H 0.3898 Aggregation-prone
30 L H 1.6638 Aggregation-prone
35 T H 1.1461 Aggregation-prone
37 Y H 0.7291 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 -0.7764 Soluble
45 P H -0.8967 Soluble
46 P H -0.9993 Soluble
47 G H -1.4798 Soluble
48 K H -2.2613 Soluble
49 G H -1.3553 Soluble
50 L H 0.0000 Buried
51 E H -0.7902 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 0.0646 Aggregation-prone
58 A H 0.2133 Aggregation-prone
59 G H -0.6884 Soluble
63 G H -0.7631 Soluble
64 S H -0.4192 Soluble
65 T H -0.0866 Soluble
66 G H 0.4508 Aggregation-prone
67 Y H 0.7046 Aggregation-prone
68 N H 0.1531 Aggregation-prone
69 S H -0.1456 Soluble
70 A H -0.1227 Soluble
71 L H 0.0000 Buried
74 S H -0.3411 Soluble
75 R H -0.8039 Soluble
76 V H -0.4882 Soluble
78 I H -0.3814 Soluble
79 T H -1.0002 Soluble
80 K H -2.1548 Soluble
81 D H -2.1301 Soluble
82 T H -1.4024 Soluble
83 S H -1.7099 Soluble
84 K H -2.9390 Soluble
85 N H -2.7198 Soluble
86 Q H -2.3333 Soluble
87 F H 0.0000 Buried
89 L H 0.0000 Buried
90 K H -1.7236 Soluble
91 L H 0.0000 Buried
92 S H -1.3319 Soluble
93 S H -1.3253 Soluble
94 V H 0.0000 Buried
95 T H -0.6906 Soluble
96 A H -0.2038 Soluble
97 A H 0.0518 Aggregation-prone
98 D H 0.0000 Buried
99 T H 0.0562 Aggregation-prone
100 A H 0.0000 Buried
101 V H 0.1869 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 0.0000 Buried
109 Y H 1.3442 Aggregation-prone
110 Y H 1.7050 Aggregation-prone
111 S H 1.1774 Aggregation-prone
111A Y H 1.8508 Aggregation-prone
112B Y H 1.4658 Aggregation-prone
112A N H 0.1800 Aggregation-prone
112 Y H 0.6457 Aggregation-prone
113 D H 0.1570 Aggregation-prone
114 G H 0.0000 Buried
115 F H 0.0000 Buried
116 A H 0.0591 Aggregation-prone
117 Y H -0.0914 Soluble
118 W H -0.6167 Soluble
119 G H 0.0000 Buried
120 Q H -1.8218 Soluble
121 G H 0.0000 Buried
122 T H -0.4127 Soluble
123 L H -0.0370 Soluble
124 V H 0.0000 Buried
125 T H -0.2654 Soluble
126 V H 0.0000 Buried
127 S H -0.7595 Soluble
128 S H -0.8963 Soluble
129 A H -0.5584 Soluble
130 S H -0.6507 Soluble
131 T H -0.9756 Soluble
132 K H -1.3643 Soluble
133 G H -1.4780 Soluble
134 P H -0.6657 Soluble
135 S H -0.4131 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -1.0256 Soluble
139 L H 0.0000 Buried
140 A H -1.1056 Soluble
141 P H 0.0000 Buried
142 S H -0.9763 Soluble
143 S H -0.7762 Soluble
144 K H -1.0498 Soluble
145 S H 0.0000 Buried
146 T H -0.6427 Soluble
147 S H -0.6629 Soluble
148 G H -0.7843 Soluble
149 G H -0.8478 Soluble
150 T H -0.5756 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 -0.5517 Soluble
160 Y H 0.0000 Buried
161 F H -0.3020 Soluble
162 P H 0.0000 Buried
163 E H -0.4459 Soluble
164 P H -0.6770 Soluble
165 V H -0.6293 Soluble
166 T H -0.5467 Soluble
167 V H -0.1756 Soluble
168 S H -0.3839 Soluble
169 W H 0.0000 Buried
170 N H -0.7358 Soluble
171 S H -0.6624 Soluble
172 G H -0.5707 Soluble
173 A H -0.2439 Soluble
174 L H -0.0267 Soluble
175 T H -0.1900 Soluble
176 S H -0.2091 Soluble
177 G H -0.2475 Soluble
178 V H 0.1481 Aggregation-prone
179 H H -0.2548 Soluble
180 T H -0.0204 Soluble
181 F H 0.0000 Buried
182 P H -0.3832 Soluble
183 A H 0.1765 Aggregation-prone
184 V H 0.4225 Aggregation-prone
185 L H 1.2199 Aggregation-prone
186 Q H 0.1702 Aggregation-prone
187 S H -0.0840 Soluble
188 S H -0.2549 Soluble
189 G H 0.0196 Aggregation-prone
190 L H 0.0849 Aggregation-prone
191 Y H 0.4076 Aggregation-prone
192 S H 0.0000 Buried
193 L H 0.0000 Buried
194 S H -0.0310 Soluble
195 S H 0.0000 Buried
196 V H 0.0000 Buried
197 V H 0.0000 Buried
198 T H -0.1276 Soluble
199 V H 0.0000 Buried
200 P H -0.4785 Soluble
202 S H -0.5126 Soluble
203 S H -0.4691 Soluble
204 L H -0.7431 Soluble
205 G H -0.8445 Soluble
206 T H -0.6256 Soluble
207 Q H -0.8549 Soluble
208 T H -1.0251 Soluble
209 Y H 0.0000 Buried
210 I H -1.2584 Soluble
211 C H 0.0000 Buried
212 N H -1.4392 Soluble
213 V H 0.0000 Buried
214 N H -1.7989 Soluble
215 H H 0.0000 Buried
216 K H -2.7350 Soluble
217 P H -1.6204 Soluble
218 S H -1.8487 Soluble
219 N H -2.5919 Soluble
220 T H -2.0486 Soluble
221 K H -2.6369 Soluble
222 V H -1.5287 Soluble
223 D H -2.4916 Soluble
224 K H -2.1457 Soluble
225 K H -2.5715 Soluble
226 V H 0.0000 Buried
227 E H -2.6705 Soluble
228 P H -1.9213 Soluble
229 K H -1.9024 Soluble
230 S H -1.0499 Soluble
1 D L -1.2136 Soluble
2 V L 0.0000 Buried
3 V L 0.7910 Aggregation-prone
4 M L 0.0000 Buried
5 T L -0.2446 Soluble
6 Q L 0.0000 Buried
7 S L -0.1941 Soluble
8 P L 0.1781 Aggregation-prone
9 L L 0.9165 Aggregation-prone
10 S L 0.0039 Aggregation-prone
11 L L -0.2691 Soluble
12 P L -0.7424 Soluble
13 V L 0.0000 Buried
14 T L -1.2153 Soluble
15 L L -0.9999 Soluble
16 G L -1.6289 Soluble
17 Q L -1.9411 Soluble
18 P L -1.9950 Soluble
19 A L 0.0000 Buried
20 S L -0.9587 Soluble
21 I L 0.0000 Buried
22 S L -0.9548 Soluble
23 C L 0.0000 Buried
24 K L -1.8854 Soluble
25 S L 0.0000 Buried
26 S L -0.8861 Soluble
27 Q L -1.4341 Soluble
28 S L -0.6034 Soluble
29 L L 0.0000 Buried
30 L L 0.9753 Aggregation-prone
31 Y L 0.6013 Aggregation-prone
32 T L -0.0503 Soluble
34 D L -0.6356 Soluble
35 G L -0.6963 Soluble
36 K L -0.7726 Soluble
37 T L 0.1202 Aggregation-prone
38 Y L 0.0000 Buried
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 -1.2573 Soluble
45 R L -1.9497 Soluble
46 P L -1.4815 Soluble
47 G L -1.6306 Soluble
48 Q L -2.1138 Soluble
50 P L -1.1156 Soluble
51 R L -1.3056 Soluble
52 R L 0.0000 Buried
53 L L 0.0000 Buried
54 I L 0.0000 Buried
55 Y L 0.0556 Aggregation-prone
56 L L -0.0481 Soluble
57 V L -0.2338 Soluble
65 S L -0.5788 Soluble
66 K L -0.9301 Soluble
67 L L -0.7113 Soluble
68 D L -0.6927 Soluble
69 S L -0.6421 Soluble
70 G L -0.8835 Soluble
71 V L 0.0000 Buried
72 P L -1.2663 Soluble
74 D L -1.9731 Soluble
76 F L 0.0000 Buried
77 S L -1.3968 Soluble
78 G L -0.8417 Soluble
79 S L -1.0282 Soluble
80 G L -1.1052 Soluble
83 S L -0.6859 Soluble
84 G L -0.5579 Soluble
85 T L -1.4206 Soluble
86 D L -2.2948 Soluble
87 F L 0.0000 Buried
88 T L -1.2302 Soluble
89 L L 0.0000 Buried
90 K L -2.1743 Soluble
91 I L 0.0000 Buried
92 S L -2.3375 Soluble
93 R L -2.9309 Soluble
94 V L 0.0000 Buried
95 E L -2.6115 Soluble
96 A L 0.0000 Buried
97 E L -2.6472 Soluble
98 D L 0.0000 Buried
99 V L 0.0000 Buried
100 G L 0.0000 Buried
101 V L -0.5479 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 0.3707 Aggregation-prone
108 T L 0.0000 Buried
109 H L 0.3987 Aggregation-prone
114 F L 1.4181 Aggregation-prone
115 P L 0.5335 Aggregation-prone
116 H L 0.0000 Buried
117 T L 0.1860 Aggregation-prone
118 F L 0.2068 Aggregation-prone
119 G L 0.0000 Buried
120 G L -0.4820 Soluble
121 G L 0.0000 Buried
122 T L 0.0000 Buried
123 K L -1.2177 Soluble
124 V L 0.0000 Buried
125 E L 0.0000 Buried
126 I L 0.0000 Buried
127 K L -1.4069 Soluble
128 R L -0.9486 Soluble
129 T L -0.0316 Soluble
130 V L 0.5529 Aggregation-prone
131 A L 0.2286 Aggregation-prone
132 A L -0.0332 Soluble
133 P L 0.0000 Buried
134 S L -0.1609 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 -0.6729 Soluble
140 P L -0.7704 Soluble
141 S L -1.2932 Soluble
142 D L -2.6222 Soluble
143 E L -2.2254 Soluble
144 Q L 0.0000 Buried
145 L L -2.0071 Soluble
146 K L -2.5806 Soluble
147 S L -1.5870 Soluble
148 G L -1.1509 Soluble
149 T L -0.9278 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 -0.6557 Soluble
159 F L 0.0000 Buried
160 Y L 0.0000 Buried
161 P L -1.6021 Soluble
162 R L -2.7521 Soluble
163 E L -3.0858 Soluble
164 A L -2.2287 Soluble
165 K L -2.2700 Soluble
166 V L 0.0000 Buried
167 Q L -0.7996 Soluble
168 W L 0.0000 Buried
169 K L -0.7613 Soluble
170 V L 0.0000 Buried
171 D L -1.9256 Soluble
172 N L -1.5955 Soluble
173 A L -0.3500 Soluble
174 L L 0.5611 Aggregation-prone
175 Q L -0.3535 Soluble
177 G L -0.9571 Soluble
178 N L -0.9510 Soluble
179 S L -1.3809 Soluble
180 Q L -1.8035 Soluble
181 E L -1.9620 Soluble
182 S L -0.9359 Soluble
184 T L -1.0620 Soluble
185 E L -2.0140 Soluble
186 Q L 0.0000 Buried
187 D L -1.8950 Soluble
188 S L -2.3917 Soluble
189 K L -2.6906 Soluble
190 D L -1.7379 Soluble
191 S L 0.0000 Buried
192 T L 0.0000 Buried
193 Y L -1.1607 Soluble
194 S L 0.0000 Buried
195 L L -0.5203 Soluble
197 S L 0.0000 Buried
198 T L -0.7835 Soluble
199 L L 0.0000 Buried
200 T L -0.5169 Soluble
201 L L -0.6644 Soluble
202 S L -1.0306 Soluble
203 K L -2.0354 Soluble
204 A L -1.8420 Soluble
205 D L -2.4903 Soluble
206 Y L 0.0000 Buried
207 E L -3.4108 Soluble
208 K L -3.5626 Soluble
209 H L -2.9187 Soluble
210 K L -3.1182 Soluble
211 V L -1.3638 Soluble
212 Y L 0.0000 Buried
213 A L 0.0000 Buried
214 C L 0.0000 Buried
215 E L -0.8022 Soluble
216 V L 0.0000 Buried
217 T L -1.2260 Soluble
218 H L 0.0000 Buried
219 Q L -1.4794 Soluble
220 G L -0.3373 Soluble
221 L L -0.2287 Soluble
222 S L -0.4679 Soluble
223 S L -0.4199 Soluble
224 P L -0.5354 Soluble
225 V L 0.0233 Aggregation-prone
226 T L -0.4594 Soluble
227 K L -0.7638 Soluble
228 S L -0.6229 Soluble
229 F L 0.0000 Buried
230 N L -1.6870 Soluble
231 R L -2.3755 Soluble
232 G L -2.1308 Soluble
233 E L -2.1395 Soluble
234 C L -0.9198 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 -0.6303 3.847 CSV PDB
4.5 -0.6673 3.7881 CSV PDB
5.0 -0.71 3.7173 CSV PDB
5.5 -0.7491 3.649 CSV PDB
6.0 -0.7732 3.5939 CSV PDB
6.5 -0.7731 3.5501 CSV PDB
7.0 -0.7484 3.5013 CSV PDB
7.5 -0.7068 3.437 CSV PDB
8.0 -0.6555 3.362 CSV PDB
8.5 -0.5975 3.2869 CSV PDB
9.0 -0.5336 3.223 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH