Rituximab / 4kaq

A4DAB226_4kaq_H_L | Source PDB: 4kaq | Chains: H, L | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.6261
Max Score
1.631
Min Score
-3.6825
Total Score
-267.98
Score CDR
-0.229
Score non-CDR
-0.6751

Calculation Parameters

Chain Sequence(s) VQLQQPGAELVKPGASVKMSCKASGYTFTSYNMHWVKQTPGRGLEWIGAIYPGNGDTSYNQKFKGKATLTADKSSSTAYMQLSSLTSEDSAVYYCARSTYYGGDWYFNVWGAGTTVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPVLSQSPAILSASPGEKVTMTCRASSSVSYIHWFQQKPGSSPKPWIYATSNLASGVPVRFSGSGSGTSYSLTISRVEAEDAATYYCQQWTSNPPTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC 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 -3.6825
Maximum Score 1.631
Average Score -0.6261
Total Score -267.9812

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

Index Residue Chain A4D Score Classification
2 V H 0.9425 Aggregation-prone
3 Q H -0.8958 Soluble
4 L H 0.0000 Buried
5 Q H -2.0251 Soluble
6 Q H -1.1709 Soluble
7 P H -0.8284 Soluble
8 G H -0.8801 Soluble
9 A H 0.0000 Buried
11 E H -0.8396 Soluble
12 L H -0.2865 Soluble
13 V H 0.0000 Buried
14 K H -1.8423 Soluble
15 P H -1.1752 Soluble
16 G H -1.0915 Soluble
17 A H -0.8962 Soluble
18 S H -1.0803 Soluble
19 V H 0.0000 Buried
20 K H -1.7730 Soluble
21 M H 0.0000 Buried
22 S H -0.9061 Soluble
23 C H 0.0000 Buried
24 K H -1.8713 Soluble
25 A H 0.0000 Buried
26 S H -0.6365 Soluble
27 G H -0.0372 Soluble
28 Y H 0.2629 Aggregation-prone
29 T H 0.1677 Aggregation-prone
30 F H 0.0000 Buried
35 T H -0.6599 Soluble
36 S H -0.0057 Soluble
37 Y H 0.4420 Aggregation-prone
38 N H -0.3675 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 0.0000 Buried
44 Q H -0.6884 Soluble
45 T H 0.0000 Buried
46 P H -1.0685 Soluble
47 G H -1.6057 Soluble
48 R H -2.3592 Soluble
49 G H -1.4890 Soluble
50 L H 0.0000 Buried
51 E H -0.7118 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 -0.9262 Soluble
58 P H 0.0000 Buried
59 G H -1.2745 Soluble
62 N H -2.1865 Soluble
63 G H -2.2010 Soluble
64 D H -2.3322 Soluble
65 T H -1.1382 Soluble
66 S H -0.7337 Soluble
67 Y H -1.1847 Soluble
68 N H 0.0000 Buried
69 Q H -2.7296 Soluble
70 K H -2.8998 Soluble
71 F H 0.0000 Buried
72 K H -2.8641 Soluble
74 G H -1.9713 Soluble
75 K H -1.4850 Soluble
76 A H 0.0000 Buried
77 T H -0.8391 Soluble
78 L H 0.0000 Buried
79 T H -0.7968 Soluble
80 A H -1.3281 Soluble
81 D H -1.8171 Soluble
82 K H -2.4354 Soluble
83 S H -1.3900 Soluble
84 S H -1.2485 Soluble
85 S H -1.2524 Soluble
86 T H 0.0000 Buried
87 A H 0.0000 Buried
88 Y H -0.5075 Soluble
89 M H 0.0000 Buried
90 Q H -1.2247 Soluble
91 L H 0.0000 Buried
92 S H -0.8804 Soluble
93 S H -0.8568 Soluble
94 L H 0.0000 Buried
95 T H -1.2035 Soluble
96 S H -1.3497 Soluble
97 E H -1.9313 Soluble
98 D H 0.0000 Buried
99 S H -0.6210 Soluble
100 A H 0.0000 Buried
101 V H 0.2370 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 R H 0.0000 Buried
107 S H 0.0000 Buried
108 T H 0.9122 Aggregation-prone
109 Y H 1.6310 Aggregation-prone
110 Y H 1.2003 Aggregation-prone
111 G H 0.1097 Aggregation-prone
112A G H 0.0145 Aggregation-prone
112 D H 0.0000 Buried
113 W H 1.1001 Aggregation-prone
114 Y H 0.0000 Buried
115 F H 0.0000 Buried
116 N H -0.1922 Soluble
117 V H -0.0083 Soluble
118 W H -0.2610 Soluble
119 G H 0.0000 Buried
120 A H -0.4152 Soluble
121 G H -0.2672 Soluble
122 T H 0.0000 Buried
123 T H -0.1291 Soluble
124 V H 0.0000 Buried
125 T H -0.4488 Soluble
126 V H -0.7712 Soluble
127 S H -0.5518 Soluble
128 A H -0.5941 Soluble
129 A H -0.3922 Soluble
130 S H -0.6156 Soluble
132 K H -1.5538 Soluble
133 G H -1.5305 Soluble
134 P H -0.6078 Soluble
135 S H -0.5590 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -1.2144 Soluble
139 L H 0.0000 Buried
140 A H -0.8668 Soluble
141 P H 0.0000 Buried
142 S H -0.7966 Soluble
143 S H -0.8130 Soluble
144 K H -1.2796 Soluble
145 S H 0.0000 Buried
146 T H -0.7233 Soluble
147 S H -0.6645 Soluble
148 G H -0.7930 Soluble
149 G H -0.8628 Soluble
150 T H -0.5752 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 -0.3935 Soluble
160 Y H 0.0000 Buried
161 F H -0.2851 Soluble
162 P H 0.0000 Buried
163 E H -0.3840 Soluble
164 P H -0.7090 Soluble
165 V H 0.0000 Buried
166 T H -0.7143 Soluble
167 V H -0.3656 Soluble
168 S H -0.5099 Soluble
169 W H 0.0000 Buried
170 N H -0.8340 Soluble
171 S H -0.7490 Soluble
172 G H -0.5780 Soluble
173 A H -0.2717 Soluble
174 L H -0.0379 Soluble
175 T H -0.1939 Soluble
176 S H -0.2105 Soluble
177 G H -0.3185 Soluble
178 V H 0.1311 Aggregation-prone
179 H H -0.1654 Soluble
180 T H -0.0655 Soluble
181 F H 0.0000 Buried
182 P H -0.2073 Soluble
183 A H 0.2850 Aggregation-prone
184 V H 0.5723 Aggregation-prone
185 L H 1.2741 Aggregation-prone
186 Q H 0.4462 Aggregation-prone
187 S H -0.0002 Soluble
188 S H -0.1474 Soluble
189 G H 0.1822 Aggregation-prone
190 L H 0.2231 Aggregation-prone
191 Y H 0.5185 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 -0.1541 Soluble
199 V H 0.0000 Buried
200 P H -0.5730 Soluble
201 S H -0.6346 Soluble
202 S H -0.5536 Soluble
203 S H -0.5306 Soluble
204 L H -0.7573 Soluble
205 G H -0.9560 Soluble
206 T H -0.6649 Soluble
207 Q H -1.1373 Soluble
208 T H -1.0494 Soluble
209 Y H 0.0000 Buried
210 I H -1.3862 Soluble
211 C H 0.0000 Buried
212 N H -1.7225 Soluble
213 V H 0.0000 Buried
214 N H -2.0675 Soluble
215 H H 0.0000 Buried
216 K H -1.9208 Soluble
217 P H -1.2387 Soluble
218 S H -1.6392 Soluble
219 N H -2.2712 Soluble
220 T H -2.2155 Soluble
221 K H -2.7275 Soluble
222 V H -2.0271 Soluble
223 D H -2.7528 Soluble
224 K H -2.1996 Soluble
225 K H -2.4895 Soluble
226 V H 0.0000 Buried
227 E H -2.4544 Soluble
228 P H -1.2026 Soluble
3 V L 1.4535 Aggregation-prone
4 L L 0.3569 Aggregation-prone
5 S L -0.4454 Soluble
6 Q L -0.6874 Soluble
7 S L -0.3699 Soluble
8 P L 0.1626 Aggregation-prone
9 A L 0.3614 Aggregation-prone
10 I L 1.0976 Aggregation-prone
11 L L 0.3111 Aggregation-prone
12 S L -0.6715 Soluble
13 A L 0.0000 Buried
14 S L -2.3472 Soluble
15 P L -2.5616 Soluble
16 G L -3.1172 Soluble
17 E L -3.6493 Soluble
18 K L -3.4929 Soluble
19 V L 0.0000 Buried
20 T L -0.4824 Soluble
21 M L 0.0000 Buried
22 T L -0.5843 Soluble
23 C L 0.0000 Buried
24 R L -1.1952 Soluble
25 A L 0.0000 Buried
26 S L -0.0499 Soluble
27 S L -0.2574 Soluble
28 S L -0.5851 Soluble
29 V L -0.2611 Soluble
37 S L -0.2150 Soluble
38 Y L 0.0433 Aggregation-prone
39 I L 0.0000 Buried
40 H L 0.0000 Buried
41 W L 0.0000 Buried
42 F L 0.0000 Buried
43 Q L 0.0000 Buried
44 Q L 0.0000 Buried
45 K L -1.4472 Soluble
46 P L -1.0897 Soluble
47 G L -0.9735 Soluble
48 S L -0.7556 Soluble
49 S L -0.5286 Soluble
50 P L 0.0000 Buried
51 K L -1.3180 Soluble
52 P L -0.6222 Soluble
53 W L 0.0000 Buried
54 I L 0.0000 Buried
55 Y L 0.2540 Aggregation-prone
56 A L 0.0000 Buried
57 T L -0.2605 Soluble
65 S L -0.3660 Soluble
66 N L -0.1577 Soluble
67 L L 0.3827 Aggregation-prone
68 A L -0.2937 Soluble
69 S L -0.3789 Soluble
70 G L -0.2912 Soluble
71 V L 0.0000 Buried
72 P L 0.5929 Aggregation-prone
74 V L 1.6027 Aggregation-prone
75 R L -0.2191 Soluble
76 F L 0.0000 Buried
77 S L 0.0056 Aggregation-prone
78 G L -0.4137 Soluble
80 G L -0.8150 Soluble
83 S L -0.6763 Soluble
84 G L -0.6291 Soluble
85 T L -0.7587 Soluble
86 S L -0.8723 Soluble
87 Y L 0.0000 Buried
88 S L -0.5589 Soluble
89 L L 0.0000 Buried
90 T L -0.7499 Soluble
91 I L 0.0000 Buried
92 S L -2.0365 Soluble
93 R L -3.6825 Soluble
94 V L 0.0000 Buried
95 E L -3.4124 Soluble
96 A L -2.6584 Soluble
97 E L -2.7224 Soluble
98 D L 0.0000 Buried
99 A L -1.9366 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 -0.0674 Soluble
108 T L -0.3424 Soluble
109 S L -0.6983 Soluble
114 N L -1.5103 Soluble
115 P L -0.9089 Soluble
116 P L 0.0000 Buried
117 T L 0.1543 Aggregation-prone
118 F L 0.0000 Buried
119 G L 0.0000 Buried
120 G L -0.9250 Soluble
121 G L -0.4855 Soluble
122 T L 0.0000 Buried
123 K L -1.0570 Soluble
124 L L 0.0000 Buried
125 E L -1.5284 Soluble
126 I L 0.0000 Buried
127 K L -1.8203 Soluble
128 R L -1.1371 Soluble
129 T L 0.1846 Aggregation-prone
130 V L 1.1776 Aggregation-prone
131 A L 0.4751 Aggregation-prone
132 A L 0.0770 Aggregation-prone
133 P L 0.0000 Buried
134 S L -0.0637 Soluble
135 V L -0.1279 Soluble
136 F L 0.0000 Buried
137 I L 0.0000 Buried
138 F L 0.0000 Buried
139 P L -0.6465 Soluble
140 P L -1.0828 Soluble
141 S L -1.7317 Soluble
142 D L -3.1092 Soluble
143 E L -3.2870 Soluble
144 Q L 0.0000 Buried
145 L L -2.1847 Soluble
146 K L -2.9514 Soluble
147 S L -1.8444 Soluble
148 G L -1.4781 Soluble
149 T L -1.3374 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 -0.5724 Soluble
159 F L 0.0000 Buried
160 Y L 0.0000 Buried
161 P L -0.7160 Soluble
163 E L -2.2586 Soluble
164 A L -1.7777 Soluble
165 K L -2.3228 Soluble
166 V L -1.2852 Soluble
167 Q L -0.8532 Soluble
168 W L 0.0000 Buried
169 K L -0.4663 Soluble
170 V L 0.0000 Buried
171 D L -1.2664 Soluble
172 N L -1.2925 Soluble
173 A L -0.1524 Soluble
174 L L 0.6167 Aggregation-prone
175 Q L -0.2119 Soluble
176 S L -0.4458 Soluble
177 G L -0.8627 Soluble
178 N L -0.7459 Soluble
179 S L -1.0964 Soluble
180 Q L -1.2715 Soluble
181 E L -1.6369 Soluble
182 S L -0.3443 Soluble
183 V L 0.1019 Aggregation-prone
184 T L -0.3857 Soluble
185 E L -1.5801 Soluble
186 Q L -1.6382 Soluble
187 D L -1.9421 Soluble
188 S L -2.3569 Soluble
189 K L -2.8423 Soluble
190 D L -2.2408 Soluble
191 S L 0.0000 Buried
192 T L 0.0000 Buried
193 Y L -0.5789 Soluble
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 -0.6644 Soluble
199 L L 0.0000 Buried
200 T L -0.4671 Soluble
201 L L -0.7979 Soluble
202 S L -1.2191 Soluble
203 K L -2.1856 Soluble
204 A L -2.0269 Soluble
205 D L -3.0896 Soluble
206 Y L 0.0000 Buried
207 E L -3.4975 Soluble
208 K L -3.6333 Soluble
209 H L -2.8967 Soluble
210 K L -3.0682 Soluble
211 V L -1.1447 Soluble
212 Y L 0.0000 Buried
213 A L 0.0000 Buried
214 C L 0.0000 Buried
215 E L -0.7289 Soluble
216 V L 0.0000 Buried
217 T L -1.1844 Soluble
218 H L 0.0000 Buried
219 Q L -1.4181 Soluble
220 G L -0.2453 Soluble
221 L L -0.1293 Soluble
222 S L -0.4318 Soluble
223 S L -0.3810 Soluble
224 P L -0.5264 Soluble
225 V L 0.1130 Aggregation-prone
226 T L -0.4057 Soluble
227 K L -0.8371 Soluble
228 S L -0.7450 Soluble
229 F L 0.0000 Buried
230 N L -1.7669 Soluble
231 R L -2.2962 Soluble
232 G L -1.9345 Soluble
233 E L -2.1923 Soluble
234 C L -0.4231 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
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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 -0.6505 2.5209 CSV PDB
4.5 -0.6895 2.5209 CSV PDB
5.0 -0.7352 2.5209 CSV PDB
5.5 -0.7773 2.5209 CSV PDB
6.0 -0.8037 2.5209 CSV PDB
6.5 -0.805 2.5209 CSV PDB
7.0 -0.7803 2.5208 CSV PDB
7.5 -0.7386 2.5208 CSV PDB
8.0 -0.6881 2.5205 CSV PDB
8.5 -0.6321 2.5198 CSV PDB
9.0 -0.5715 2.5175 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH