Ibritumomab / 3bky

A4DAB139_3bky_H_L | Source PDB: 3bky | Chains: H, L | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.6649
Max Score
1.9816
Min Score
-3.6459
Total Score
-291.89
Score CDR
-0.1647
Score non-CDR
-0.7263

Calculation Parameters

Chain Sequence(s) QAYLQQSGAELVRPGASVKMSCKASGYTFTSYNMHWVKQTPRQGLEWIGAIYPGNGDTSYNQKFKGKATLTVDKSSSTAYMQLSSLTSEDSAVYFCARVVYYSNSYWYFDVWGTGTTVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDQIVLSQSPAILSASPGEKVTMTCRASSSVSYMHWYQQKPGSSPKPWIYAPSNLASGVPARFSGSGSGTSYSLTISRVEAEDAATYYCQQWSFNPPTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC 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 -3.6459
Maximum Score 1.9816
Average Score -0.6649
Total Score -291.8917

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

Index Residue Chain A4D Score Classification
1 Q H -0.9490 Soluble
2 A H -0.2814 Soluble
3 Y H 0.3052 Aggregation-prone
4 L H 0.0000 Buried
5 Q H -1.4764 Soluble
6 Q H -1.1471 Soluble
7 S H -1.0370 Soluble
8 G H -1.0621 Soluble
9 A H -0.9435 Soluble
11 E H -1.3639 Soluble
12 L H -0.7118 Soluble
13 V H 0.0000 Buried
14 R H -2.1943 Soluble
15 P H -1.6306 Soluble
16 G H -1.2245 Soluble
17 A H -1.0286 Soluble
18 S H -1.1768 Soluble
19 V H 0.0000 Buried
20 K H -2.0460 Soluble
21 M H 0.0000 Buried
22 S H -1.0902 Soluble
23 C H 0.0000 Buried
24 K H -1.8908 Soluble
25 A H 0.0000 Buried
26 S H -0.6699 Soluble
27 G H -0.4828 Soluble
28 Y H -0.0487 Soluble
29 T H -0.0801 Soluble
30 F H -0.2099 Soluble
35 T H -0.3932 Soluble
36 S H -0.0619 Soluble
37 Y H 0.3514 Aggregation-prone
38 N H -0.2238 Soluble
39 M 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 -0.4173 Soluble
44 Q H -0.7905 Soluble
45 T H -1.3920 Soluble
46 P H -1.4378 Soluble
47 R H -2.5948 Soluble
48 Q H -2.2971 Soluble
49 G H -1.5120 Soluble
50 L H 0.0000 Buried
51 E H -0.8977 Soluble
52 W H 0.0000 Buried
53 I H 0.0000 Buried
54 G H 0.0000 Buried
55 A H 0.0000 Buried
56 I H 0.0000 Buried
57 Y H -0.6896 Soluble
58 P H -1.1813 Soluble
59 G H -1.3044 Soluble
62 N H -1.9467 Soluble
63 G H -1.7535 Soluble
64 D H -2.2210 Soluble
65 T H -0.9321 Soluble
66 S H -0.3099 Soluble
67 Y H -0.3245 Soluble
68 N H 0.0000 Buried
69 Q H -2.4382 Soluble
70 K H -2.8064 Soluble
71 F H 0.0000 Buried
72 K H -2.7662 Soluble
74 G H -1.8560 Soluble
75 K H -1.4952 Soluble
76 A H -1.2296 Soluble
77 T H -0.6420 Soluble
78 L H 0.0000 Buried
79 T H -0.5177 Soluble
80 V H -0.7377 Soluble
81 D H -1.8440 Soluble
82 K H -2.2354 Soluble
83 S H -1.2827 Soluble
84 S H -1.2761 Soluble
85 S H -1.1303 Soluble
86 T H 0.0000 Buried
87 A H 0.0000 Buried
88 Y H -0.6210 Soluble
89 M H 0.0000 Buried
90 Q H -1.3175 Soluble
91 L H 0.0000 Buried
92 S H -0.8980 Soluble
93 S H -0.8872 Soluble
94 L H 0.0000 Buried
95 T H -1.3486 Soluble
96 S H -1.4973 Soluble
97 E H -1.9824 Soluble
98 D H 0.0000 Buried
99 S H -0.7202 Soluble
100 A H 0.0000 Buried
101 V H 0.0789 Aggregation-prone
102 Y H 0.0000 Buried
103 F H 0.0000 Buried
104 C H 0.0000 Buried
105 A H 0.0000 Buried
106 R H 0.0000 Buried
107 V H 0.0000 Buried
108 V H 1.1941 Aggregation-prone
109 Y H 1.9816 Aggregation-prone
110 Y H 1.6813 Aggregation-prone
111 S H 0.3134 Aggregation-prone
111A N H -0.4821 Soluble
112A S H 0.1004 Aggregation-prone
112 Y H 0.0000 Buried
113 W H 1.3077 Aggregation-prone
114 Y H 0.0000 Buried
115 F H 0.0000 Buried
116 D H -0.2679 Soluble
117 V H 0.0929 Aggregation-prone
118 W H 0.0000 Buried
119 G H 0.0000 Buried
120 T H -0.4101 Soluble
121 G H 0.0000 Buried
122 T H 0.0000 Buried
123 T H -0.3221 Soluble
124 V H 0.0000 Buried
125 T H -0.7926 Soluble
126 V H 0.0000 Buried
127 S H -0.8545 Soluble
128 A H -0.7587 Soluble
129 A H -0.5162 Soluble
130 S H -0.6498 Soluble
131 T H -1.0273 Soluble
132 K H -1.4294 Soluble
133 G H -1.5263 Soluble
134 P H -0.7364 Soluble
135 S H -0.4598 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -1.2140 Soluble
139 L H 0.0000 Buried
140 A H -1.1421 Soluble
141 P H 0.0000 Buried
142 S H -1.1912 Soluble
143 S H -1.0613 Soluble
144 K H -1.0100 Soluble
145 S H 0.0000 Buried
146 T H -0.6144 Soluble
147 S H -0.7178 Soluble
148 G H -0.8233 Soluble
149 G H -0.8631 Soluble
150 T H -0.5991 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 -0.4975 Soluble
160 Y H 0.0000 Buried
161 F H 0.0000 Buried
162 P H 0.0000 Buried
163 E H -0.8014 Soluble
164 P H -1.0903 Soluble
165 V H -0.9013 Soluble
166 T H -0.7451 Soluble
167 V H -0.3056 Soluble
168 S H -0.4648 Soluble
169 W H 0.0000 Buried
170 N H -0.8229 Soluble
171 S H -0.6581 Soluble
172 G H -0.6191 Soluble
173 A H -0.2833 Soluble
174 L H -0.0650 Soluble
175 T H -0.2581 Soluble
176 S H -0.3295 Soluble
177 G H -0.4275 Soluble
178 V H 0.0705 Aggregation-prone
179 H H -0.3625 Soluble
180 T H 0.0292 Aggregation-prone
181 F H 0.0000 Buried
182 P H -0.2745 Soluble
183 A H 0.2968 Aggregation-prone
184 V H 0.7300 Aggregation-prone
185 L H 1.4419 Aggregation-prone
186 Q H 0.4307 Aggregation-prone
187 S H -0.0659 Soluble
188 S H -0.2016 Soluble
189 G H 0.0482 Aggregation-prone
190 L H 0.0922 Aggregation-prone
191 Y H 0.3843 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 -0.2165 Soluble
199 V H 0.0000 Buried
200 P H -0.6210 Soluble
201 S H -0.6478 Soluble
202 S H -0.5890 Soluble
203 S H -0.6193 Soluble
204 L H -0.8544 Soluble
205 G H -0.9106 Soluble
206 T H -0.6721 Soluble
207 Q H -0.9042 Soluble
208 T H -1.0320 Soluble
209 Y H 0.0000 Buried
210 I H -1.2521 Soluble
211 C H 0.0000 Buried
212 N H -1.5416 Soluble
213 V H 0.0000 Buried
214 N H -2.3315 Soluble
215 H H 0.0000 Buried
216 K H -2.9274 Soluble
217 P H -1.8626 Soluble
218 S H -1.9536 Soluble
219 N H -2.6833 Soluble
220 T H -2.1843 Soluble
221 K H -2.7741 Soluble
222 V H -1.4774 Soluble
223 D H -2.4397 Soluble
224 K H -2.1849 Soluble
225 K H -2.7025 Soluble
226 V H 0.0000 Buried
227 E H -2.6866 Soluble
228 P H -1.8806 Soluble
229 K H -2.0510 Soluble
230 S H -1.5383 Soluble
231 C H -1.5742 Soluble
232 D H -2.0237 Soluble
1 Q L -0.7547 Soluble
2 I L 0.0000 Buried
3 V L 1.2094 Aggregation-prone
4 L L 0.0000 Buried
5 S L -0.5328 Soluble
6 Q L -0.6072 Soluble
7 S L -0.3928 Soluble
8 P L 0.2478 Aggregation-prone
9 A L 0.5513 Aggregation-prone
10 I L 1.4315 Aggregation-prone
11 L L 0.4302 Aggregation-prone
12 S L -0.3026 Soluble
13 A L 0.0000 Buried
14 S L -1.9256 Soluble
15 P L -2.0404 Soluble
16 G L -2.1879 Soluble
17 E L -2.9725 Soluble
18 K L -2.9942 Soluble
19 V L 0.0000 Buried
20 T L -0.5596 Soluble
21 M L 0.0000 Buried
22 T L -0.7276 Soluble
23 C L 0.0000 Buried
24 R L -1.9030 Soluble
25 A L -0.7181 Soluble
26 S L -0.3298 Soluble
27 S L -0.2734 Soluble
28 S L -0.4872 Soluble
29 V L 0.0000 Buried
37 S L -0.0865 Soluble
38 Y L 0.1132 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 0.0000 Buried
44 Q L 0.0000 Buried
45 K L -1.6031 Soluble
46 P L -1.1842 Soluble
47 G L -0.9782 Soluble
48 S L -0.8221 Soluble
49 S L -0.6018 Soluble
50 P L 0.0000 Buried
51 K L -1.2601 Soluble
52 P L 0.0000 Buried
53 W L -0.2853 Soluble
54 I L 0.0000 Buried
55 Y L 0.0664 Aggregation-prone
56 A L 0.0000 Buried
57 P L -0.2585 Soluble
65 S L -0.3905 Soluble
66 N L -0.4321 Soluble
67 L L 0.1108 Aggregation-prone
68 A L 0.0000 Buried
69 S L -0.4151 Soluble
70 G L -0.4981 Soluble
71 V L 0.0000 Buried
72 P L -0.2227 Soluble
74 A L -0.3638 Soluble
75 R L -1.1569 Soluble
76 F L 0.0000 Buried
77 S L -0.3632 Soluble
78 G L -0.4207 Soluble
79 S L -0.5820 Soluble
80 G L -0.8275 Soluble
83 S L -0.5487 Soluble
84 G L -0.7199 Soluble
85 T L -0.9852 Soluble
86 S L -1.0755 Soluble
87 Y L 0.0000 Buried
88 S L -0.6280 Soluble
89 L L 0.0000 Buried
90 T L -0.7609 Soluble
91 I L 0.0000 Buried
92 S L -2.1894 Soluble
93 R L -3.2786 Soluble
94 V L 0.0000 Buried
95 E L -2.4368 Soluble
96 A L -2.3274 Soluble
97 E L -2.5027 Soluble
98 D L 0.0000 Buried
99 A L -1.7659 Soluble
100 A L 0.0000 Buried
101 T L 0.0000 Buried
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 W L 0.0000 Buried
108 S L 0.1579 Aggregation-prone
109 F L 0.4876 Aggregation-prone
114 N L -0.8779 Soluble
115 P L -1.0339 Soluble
116 P 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 -0.5850 Soluble
121 G L -0.2116 Soluble
122 T L 0.0000 Buried
123 K L -0.7736 Soluble
124 L L 0.0000 Buried
125 E L -0.6471 Soluble
126 L L 0.0000 Buried
127 K L -1.6633 Soluble
128 R L -1.0080 Soluble
129 T L 0.1607 Aggregation-prone
130 V L 1.1560 Aggregation-prone
131 A L 0.3699 Aggregation-prone
132 A L 0.0434 Aggregation-prone
133 P L 0.0000 Buried
134 S L -0.1331 Soluble
135 V L -0.1716 Soluble
136 F L 0.0000 Buried
137 I L 0.0000 Buried
138 F L 0.0000 Buried
139 P L -0.7668 Soluble
140 P L 0.0000 Buried
141 S L -1.5051 Soluble
142 D L -2.9013 Soluble
143 E L -2.7922 Soluble
144 Q L 0.0000 Buried
145 L L -2.1746 Soluble
146 K L -2.7925 Soluble
147 S L -1.7472 Soluble
148 G L -1.4149 Soluble
149 T L -0.9840 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 -1.0824 Soluble
159 F L 0.0000 Buried
160 Y L 0.0000 Buried
161 P L -1.6187 Soluble
162 R L -3.0535 Soluble
163 E L -3.1928 Soluble
164 A L -2.3687 Soluble
165 K L -2.4560 Soluble
166 V L -1.0170 Soluble
167 Q L -0.5383 Soluble
168 W L 0.0000 Buried
169 K L -0.3816 Soluble
170 V L 0.0000 Buried
171 D L -1.8956 Soluble
172 N L -1.4598 Soluble
173 A L -0.1718 Soluble
174 L L 0.7779 Aggregation-prone
175 Q L -0.0179 Soluble
176 S L -0.3755 Soluble
177 G L -0.8385 Soluble
178 N L -0.7292 Soluble
179 S L -0.8606 Soluble
180 Q L -0.8351 Soluble
181 E L -1.2129 Soluble
182 S L 0.0000 Buried
183 V L -0.4958 Soluble
184 T L -1.1091 Soluble
185 E L -2.3269 Soluble
186 Q L -2.2102 Soluble
187 D L -2.2552 Soluble
188 S L -2.4304 Soluble
189 K L -2.7715 Soluble
190 D L -2.1334 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 -0.4723 Soluble
199 L L 0.0000 Buried
200 T L -0.3576 Soluble
201 L L -0.6558 Soluble
202 S L -0.9962 Soluble
203 K L -2.0086 Soluble
204 A L -1.8328 Soluble
205 D L -2.3374 Soluble
206 Y L 0.0000 Buried
207 E L -3.6459 Soluble
208 K L -3.6224 Soluble
209 H L -3.0261 Soluble
210 K L -3.3338 Soluble
211 V L -1.4106 Soluble
212 Y L 0.0000 Buried
213 A L 0.0000 Buried
214 C L 0.0000 Buried
215 E L -0.7207 Soluble
216 V L 0.0000 Buried
217 T L -1.2361 Soluble
218 H L 0.0000 Buried
219 Q L -1.5871 Soluble
220 G L -0.1944 Soluble
221 L L -0.1438 Soluble
222 S L -0.4470 Soluble
223 S L -0.4541 Soluble
224 P L -0.6046 Soluble
225 V L -0.0474 Soluble
226 T L -0.4332 Soluble
227 K L -0.7237 Soluble
228 S L -0.5856 Soluble
229 F L 0.0000 Buried
230 N L -2.0119 Soluble
231 R L -2.6400 Soluble
232 G L -2.3521 Soluble
233 E L -2.4092 Soluble
234 C L -1.4071 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
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 -0.7299 2.3317 CSV PDB
4.5 -0.7687 2.3151 CSV PDB
5.0 -0.8146 2.2972 CSV PDB
5.5 -0.8577 2.279 CSV PDB
6.0 -0.886 2.2606 CSV PDB
6.5 -0.889 2.2423 CSV PDB
7.0 -0.866 2.2302 CSV PDB
7.5 -0.8259 2.3664 CSV PDB
8.0 -0.7771 2.5154 CSV PDB
8.5 -0.7229 2.6687 CSV PDB
9.0 -0.664 2.8229 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH