Ruplizumab / 1i9r

A4DAB232_1i9r_H_L | Source PDB: 1i9r | Chains: H, L | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.7137
Max Score
2.0023
Min Score
-4.0132
Total Score
-309.75
Score CDR
-0.4143
Score non-CDR
-0.7518

Calculation Parameters

Chain Sequence(s) QVQLVQSGAEVVKPGASVKLSCKASGYIFTSYYMYWVKQAPGQGLEWIGEINPSNGDTNFNEKFKSKATLTVDKSASTAYMELSSLRSEDTAVYYCTRSDGRNDMDSWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKDIVLTQSPATLSVSPGERATISCRASQRVSSSTYSYMHWYQQKPGQPPKLLIKYASNLESGVPARFSGSGSGTDFTLTISSVEPEDFATYYCQHSWEIPPTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR 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 -4.0132
Maximum Score 2.0023
Average Score -0.7137
Total Score -309.7496

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

Index Residue Chain A4D Score Classification
1 Q H -1.3667 Soluble
2 V H -0.5570 Soluble
3 Q H -1.0153 Soluble
4 L H 0.0000 Buried
5 V H 0.4375 Aggregation-prone
6 Q H 0.0000 Buried
7 S H -0.4682 Soluble
8 G H -0.3889 Soluble
9 A H 0.2023 Aggregation-prone
11 E H -0.0763 Soluble
12 V H 0.6142 Aggregation-prone
13 V H -0.4631 Soluble
14 K H -1.9587 Soluble
15 P H -1.9500 Soluble
16 G H -1.5440 Soluble
17 A H -1.0867 Soluble
18 S H -1.3018 Soluble
19 V H 0.0000 Buried
20 K H -2.0381 Soluble
21 L H 0.0000 Buried
22 S H -0.5692 Soluble
23 C H 0.0000 Buried
24 K H -1.3177 Soluble
25 A H 0.0000 Buried
26 S H -0.4316 Soluble
27 G H -0.4667 Soluble
28 Y H 0.7170 Aggregation-prone
29 I H 2.0023 Aggregation-prone
30 F H 0.0000 Buried
35 T H -0.0451 Soluble
36 S H 0.4537 Aggregation-prone
37 Y H 0.3523 Aggregation-prone
38 Y H -0.4011 Soluble
39 M H 0.0000 Buried
40 Y H 0.0000 Buried
41 W H 0.0000 Buried
42 V H 0.0000 Buried
43 K H -0.4197 Soluble
44 Q H -0.7552 Soluble
45 A H 0.0000 Buried
46 P H -1.1626 Soluble
47 G H -1.3047 Soluble
48 Q H -1.8868 Soluble
49 G H -1.4485 Soluble
50 L H 0.0000 Buried
51 E H -0.9898 Soluble
52 W H 0.0000 Buried
53 I H 0.0000 Buried
54 G H 0.0000 Buried
55 E H 0.0000 Buried
56 I H 0.0000 Buried
57 N H -1.3605 Soluble
58 P H 0.0000 Buried
59 S H -1.3572 Soluble
62 N H -2.2623 Soluble
63 G H -2.0467 Soluble
64 D H -2.2950 Soluble
65 T H -1.3572 Soluble
66 N H -1.3024 Soluble
67 F H -1.4122 Soluble
68 N H -2.1077 Soluble
69 E H -3.3211 Soluble
70 K H -3.2130 Soluble
71 F H 0.0000 Buried
72 K H -3.1295 Soluble
74 S H -1.8800 Soluble
75 K H -1.8284 Soluble
76 A H 0.0000 Buried
77 T H -0.8442 Soluble
78 L H 0.0000 Buried
79 T H -0.7086 Soluble
80 V H -1.2023 Soluble
81 D H -1.7991 Soluble
82 K H -2.4052 Soluble
83 S H -1.2794 Soluble
84 A H -1.1587 Soluble
85 S H -1.1180 Soluble
86 T H 0.0000 Buried
87 A H 0.0000 Buried
88 Y H -0.5185 Soluble
89 M H 0.0000 Buried
90 E H -1.4738 Soluble
91 L H 0.0000 Buried
92 S H -1.1721 Soluble
93 S H -1.2969 Soluble
94 L H 0.0000 Buried
95 R H -3.0168 Soluble
96 S H -2.3649 Soluble
97 E H -2.5443 Soluble
98 D H 0.0000 Buried
99 T H -0.7027 Soluble
100 A H 0.0000 Buried
101 V H 0.4215 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 R H 0.0000 Buried
107 S H 0.0000 Buried
108 D H -1.0077 Soluble
109 G H -1.0414 Soluble
110 R H -1.1486 Soluble
113 N H -0.9203 Soluble
114 D H 0.0000 Buried
115 M H 0.0000 Buried
116 D H -0.8287 Soluble
117 S H -0.6362 Soluble
118 W H 0.0000 Buried
119 G H 0.0000 Buried
120 Q H -1.0907 Soluble
121 G H 0.0000 Buried
122 T H 0.0000 Buried
123 L H 1.0489 Aggregation-prone
124 V H 0.0000 Buried
125 T H -0.1929 Soluble
126 V H 0.0000 Buried
127 S H -1.1716 Soluble
128 S H -0.8876 Soluble
129 A H -0.5953 Soluble
130 S H -0.6880 Soluble
131 T H -0.7659 Soluble
132 K H -1.6801 Soluble
133 G H -1.4831 Soluble
134 P H -0.6063 Soluble
135 S H -0.2617 Soluble
136 V H -0.1858 Soluble
137 F H -0.4349 Soluble
138 P H 0.0000 Buried
139 L H 0.0000 Buried
140 A H -1.1658 Soluble
141 P H 0.0000 Buried
142 S H -1.0977 Soluble
143 S H -0.8299 Soluble
144 K H -1.2684 Soluble
145 S H 0.0000 Buried
146 T H -0.7275 Soluble
147 S H -0.7192 Soluble
148 G H -0.8289 Soluble
149 G H -0.8695 Soluble
150 T H -0.5915 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 -0.4739 Soluble
160 Y H 0.0000 Buried
161 F H 0.0000 Buried
162 P H -0.7100 Soluble
163 E H -1.0877 Soluble
164 P H -1.1422 Soluble
165 V H 0.0000 Buried
166 T H -0.7120 Soluble
167 V H -0.3286 Soluble
168 S H -0.3161 Soluble
169 W H 0.0000 Buried
170 N H -0.6300 Soluble
171 S H -0.6021 Soluble
172 G H -0.5422 Soluble
173 A H -0.2253 Soluble
174 L H -0.0262 Soluble
175 T H -0.1704 Soluble
176 S H -0.2002 Soluble
177 G H -0.3283 Soluble
178 V H 0.2172 Aggregation-prone
179 H H 0.0000 Buried
180 T H 0.0661 Aggregation-prone
181 F H 0.0000 Buried
182 P H -0.3811 Soluble
183 A H -0.0065 Soluble
184 V H 0.3219 Aggregation-prone
185 L H 0.9390 Aggregation-prone
186 Q H -0.0422 Soluble
187 S H -0.3070 Soluble
188 S H -0.2696 Soluble
189 G H -0.1250 Soluble
190 L H -0.0966 Soluble
191 Y H 0.0000 Buried
192 S H 0.0392 Aggregation-prone
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 -0.1130 Soluble
199 V H 0.0000 Buried
200 P H -0.6176 Soluble
201 S H -0.6538 Soluble
202 S H -0.5974 Soluble
203 S H -0.6467 Soluble
204 L H -0.6947 Soluble
205 G H -0.9077 Soluble
206 T H -0.7400 Soluble
207 Q H -1.2933 Soluble
208 T H -0.9881 Soluble
209 Y H 0.0000 Buried
210 I H -0.8123 Soluble
211 C H 0.0000 Buried
212 N H -1.1329 Soluble
213 V H 0.0000 Buried
214 N H -1.7958 Soluble
215 H H 0.0000 Buried
216 K H -2.9736 Soluble
217 P H -1.7853 Soluble
218 S H -1.9972 Soluble
219 N H -2.6520 Soluble
220 T H -2.1308 Soluble
221 K H -2.4553 Soluble
222 V H -1.0310 Soluble
223 D H -1.8588 Soluble
224 K H -1.5139 Soluble
225 K H -1.7923 Soluble
226 V H 0.0000 Buried
227 E H -2.3801 Soluble
228 P H -1.8152 Soluble
229 K H -2.3136 Soluble
1 D L -1.5398 Soluble
2 I L 0.0000 Buried
3 V L 0.7454 Aggregation-prone
4 L L 0.0000 Buried
5 T L -0.6132 Soluble
6 Q L 0.0000 Buried
7 S L -0.6789 Soluble
8 P L -0.3201 Soluble
9 A L -0.3635 Soluble
10 T L -0.2812 Soluble
11 L L -0.3089 Soluble
12 S L -0.7657 Soluble
13 V L 0.0000 Buried
14 S L -1.4720 Soluble
15 P L -1.6630 Soluble
16 G L -1.5635 Soluble
17 E L -2.1273 Soluble
18 R L -2.4893 Soluble
19 A L 0.0000 Buried
20 T L -0.5622 Soluble
21 I L 0.0000 Buried
22 S L -0.8138 Soluble
23 C L 0.0000 Buried
24 R L -2.1783 Soluble
25 A L 0.0000 Buried
26 S L -0.9970 Soluble
27 Q L -1.7812 Soluble
28 R L -2.4206 Soluble
29 V L 0.0000 Buried
30 S L 0.0000 Buried
31 S L -0.1603 Soluble
34 S L -0.0122 Soluble
35 T L 0.4499 Aggregation-prone
36 Y L 1.2413 Aggregation-prone
37 S L 0.3484 Aggregation-prone
38 Y L 0.2680 Aggregation-prone
39 M 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 -0.7415 Soluble
44 Q L -1.0848 Soluble
45 K L -1.4500 Soluble
46 P L -1.2553 Soluble
47 G L -1.3754 Soluble
48 Q L -1.9240 Soluble
49 P L -1.3435 Soluble
50 P L 0.0000 Buried
51 K L -1.3110 Soluble
52 L L 0.0000 Buried
53 L L 0.0000 Buried
54 I L 0.0000 Buried
55 K L -0.5694 Soluble
56 Y L 0.0869 Aggregation-prone
57 A L 0.0000 Buried
65 S L -0.7323 Soluble
66 N L -1.2629 Soluble
67 L L -0.4847 Soluble
68 E L -0.7000 Soluble
69 S L -0.5971 Soluble
70 G L -0.4872 Soluble
71 V L -0.4136 Soluble
72 P L -0.2302 Soluble
74 A L -0.1252 Soluble
75 R L -0.6580 Soluble
76 F L 0.0000 Buried
77 S L -0.4750 Soluble
78 G L -0.5893 Soluble
79 S L -0.8319 Soluble
80 G L -1.0857 Soluble
83 S L -1.0279 Soluble
84 G L -1.5185 Soluble
85 T L -2.0477 Soluble
86 D L -2.0704 Soluble
87 F L 0.0000 Buried
88 T L -0.7391 Soluble
89 L L 0.0000 Buried
90 T L -0.6000 Soluble
91 I L 0.0000 Buried
92 S L -1.2300 Soluble
93 S L -1.6263 Soluble
94 V L 0.0000 Buried
95 E L -2.0576 Soluble
96 P L -1.5587 Soluble
97 E L -2.2099 Soluble
98 D L 0.0000 Buried
99 F L -0.6897 Soluble
100 A L 0.0000 Buried
101 T L -0.4891 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 H L 0.0000 Buried
107 S L -0.3418 Soluble
108 W L -0.6903 Soluble
109 E L -1.4556 Soluble
114 I L -0.4349 Soluble
115 P L -0.8607 Soluble
116 P L 0.0000 Buried
117 T L -0.1561 Soluble
118 F L 0.0000 Buried
119 G L 0.0000 Buried
120 G L -0.8063 Soluble
121 G L -0.6198 Soluble
122 T L 0.0000 Buried
123 K L -0.7674 Soluble
124 L L 0.0000 Buried
125 E L 0.0000 Buried
126 I L -0.6913 Soluble
127 K L -1.6969 Soluble
128 R L -0.9818 Soluble
129 T L -0.0270 Soluble
130 V L 0.4604 Aggregation-prone
131 A L 0.0733 Aggregation-prone
132 A L -0.0538 Soluble
133 P L 0.0000 Buried
134 S L -0.1275 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 -0.8453 Soluble
140 P L -1.0500 Soluble
141 S L 0.0000 Buried
142 D L -2.4690 Soluble
143 E L -2.8423 Soluble
144 Q L 0.0000 Buried
145 L L -2.1783 Soluble
146 K L -2.7855 Soluble
147 S L -1.7810 Soluble
148 G L -1.5691 Soluble
149 T L -1.2092 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 -0.7198 Soluble
159 F L 0.0000 Buried
160 Y L 0.0000 Buried
161 P L -1.6364 Soluble
162 R L -2.9056 Soluble
163 E L -3.1736 Soluble
164 A L -2.3706 Soluble
165 K L -2.4988 Soluble
166 V L -1.2035 Soluble
167 Q L -0.8571 Soluble
168 W L 0.0000 Buried
169 K L -0.5469 Soluble
170 V L 0.0000 Buried
171 D L -1.5594 Soluble
172 N L -1.3194 Soluble
173 A L -0.2248 Soluble
174 L L 0.4500 Aggregation-prone
175 Q L -0.5191 Soluble
176 S L -0.7316 Soluble
177 G L -1.1214 Soluble
178 N L -1.8181 Soluble
179 S L -1.6508 Soluble
180 Q L -1.7112 Soluble
181 E L -2.0436 Soluble
182 S L -0.9084 Soluble
183 V L -0.8391 Soluble
184 T L -1.1812 Soluble
185 E L -2.2405 Soluble
186 Q L -1.8157 Soluble
187 D L -1.8442 Soluble
188 S L -1.6462 Soluble
189 K L -2.1453 Soluble
190 D L -1.4757 Soluble
191 S L -1.6122 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 -0.8865 Soluble
199 L L 0.0000 Buried
200 T L -0.7204 Soluble
201 L L -1.2252 Soluble
202 S L -1.5887 Soluble
203 K L -2.4841 Soluble
204 A L -2.3402 Soluble
205 D L -3.1682 Soluble
206 Y L 0.0000 Buried
207 E L -4.0132 Soluble
208 K L -4.0091 Soluble
209 H L -3.4342 Soluble
210 K L -3.4931 Soluble
211 V L -1.9583 Soluble
212 Y L 0.0000 Buried
213 A L 0.0000 Buried
214 C L 0.0000 Buried
215 E L -0.6006 Soluble
216 V L 0.0000 Buried
217 T L -1.2216 Soluble
218 H L 0.0000 Buried
219 Q L -1.7125 Soluble
220 G L -0.4071 Soluble
221 L L -0.2320 Soluble
222 S L -0.4675 Soluble
223 S L -0.4113 Soluble
224 P L -0.4848 Soluble
225 V L 0.2597 Aggregation-prone
226 T L -0.2418 Soluble
227 K L -0.6028 Soluble
228 S L -0.7545 Soluble
229 F L 0.0000 Buried
230 N L -2.6679 Soluble
231 R L -3.3414 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 -0.787 2.5864 CSV PDB
4.5 -0.827 2.5864 CSV PDB
5.0 -0.8749 2.5864 CSV PDB
5.5 -0.9191 2.5864 CSV PDB
6.0 -0.9462 2.5864 CSV PDB
6.5 -0.9458 2.5864 CSV PDB
7.0 -0.9183 2.5864 CSV PDB
7.5 -0.873 2.5864 CSV PDB
8.0 -0.8187 2.5863 CSV PDB
8.5 -0.759 2.5863 CSV PDB
9.0 -0.6949 2.5861 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH