Rituximab / 6vja

A4DAB226_6vja_H_L | Source PDB: 6vja | Chains: H, L | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.6734
Max Score
1.9533
Min Score
-3.9692
Total Score
-294.27
Score CDR
-0.2058
Score non-CDR
-0.7297

Calculation Parameters

Chain Sequence(s) QVQLQQPGAELVKPGASVKMSCKASGYTFTSYNMHWVKQTPGRGLEWIGAIYPGNGDTSYNQKFKGKATLTADKSSSTAYMQLSSLTSEDSAVYYCARSTYYGGDWYFNVWGAGTTVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCQIVLSQSPAILSASPGEKVTMTCRASSSVSYIHWFQQKPGSSPKPWIYATSNLASGVPVRFSGSGSGTSYSLTISRVEAEDAATYYCQQWTSNPPTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC 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 -3.9692
Maximum Score 1.9533
Average Score -0.6734
Total Score -294.2679

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

Index Residue Chain A4D Score Classification
1 Q H -1.3830 Soluble
2 V H -0.8030 Soluble
3 Q H -1.7568 Soluble
4 L H 0.0000 Buried
5 Q H -1.9313 Soluble
6 Q H -1.2260 Soluble
7 P H -0.8612 Soluble
8 G H -0.7462 Soluble
9 A H -0.1058 Soluble
11 E H -0.0452 Soluble
12 L H 0.9515 Aggregation-prone
13 V H 0.0000 Buried
14 K H -1.5247 Soluble
15 P H -1.0284 Soluble
16 G H -1.0845 Soluble
17 A H -0.9072 Soluble
18 S H -1.1881 Soluble
19 V H 0.0000 Buried
20 K H -1.9369 Soluble
21 M H 0.0000 Buried
22 S H -0.6882 Soluble
23 C H 0.0000 Buried
24 K H -1.4341 Soluble
25 A H 0.0000 Buried
26 S H -1.0838 Soluble
27 G H -0.8060 Soluble
28 Y H -0.2316 Soluble
29 T H -0.0449 Soluble
30 F H 0.0000 Buried
35 T H -0.6970 Soluble
36 S H -0.0615 Soluble
37 Y H 0.5002 Aggregation-prone
38 N H -0.1250 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 -0.5017 Soluble
44 Q H -0.7357 Soluble
45 T H 0.0000 Buried
46 P H -1.0152 Soluble
47 G H -1.6049 Soluble
48 R H -2.4056 Soluble
49 G H -1.4998 Soluble
50 L H 0.0000 Buried
51 E H -0.7815 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 -0.6074 Soluble
58 P H 0.0000 Buried
59 G H -1.3306 Soluble
62 N H -2.1991 Soluble
63 G H -2.1753 Soluble
64 D H -2.3366 Soluble
65 T H -1.1422 Soluble
66 S H -0.8380 Soluble
67 Y H -1.0651 Soluble
68 N H -1.8811 Soluble
69 Q H -2.7564 Soluble
70 K H -2.8204 Soluble
71 F H -2.0997 Soluble
72 K H -2.8794 Soluble
74 G H -1.9772 Soluble
75 K H -1.5639 Soluble
76 A H 0.0000 Buried
77 T H -0.7299 Soluble
78 L H 0.0000 Buried
79 T H -0.5612 Soluble
80 A H -0.9708 Soluble
81 D H -1.7655 Soluble
82 K H -2.5544 Soluble
83 S H -1.4227 Soluble
84 S H -1.1701 Soluble
85 S H -1.1433 Soluble
86 T H -1.0400 Soluble
87 A H 0.0000 Buried
88 Y H -0.1471 Soluble
89 M H 0.0000 Buried
90 Q H -1.2787 Soluble
91 L H 0.0000 Buried
92 S H -0.9513 Soluble
93 S H -0.6522 Soluble
94 L H 0.0000 Buried
95 T H -1.1768 Soluble
96 S H -1.1583 Soluble
97 E H -1.9385 Soluble
98 D H 0.0000 Buried
99 S H -0.5969 Soluble
100 A H 0.0000 Buried
101 V H 0.2419 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 1.0789 Aggregation-prone
109 Y H 1.9533 Aggregation-prone
110 Y H 1.6299 Aggregation-prone
111 G H 0.1989 Aggregation-prone
112A G H 0.0532 Aggregation-prone
112 D H 0.6000 Aggregation-prone
113 W H 1.3253 Aggregation-prone
114 Y H 0.8436 Aggregation-prone
115 F H 0.0000 Buried
116 N H 0.0622 Aggregation-prone
117 V H -0.1773 Soluble
118 W H -0.3493 Soluble
119 G H 0.0000 Buried
120 A H -0.5184 Soluble
121 G H -0.3459 Soluble
122 T H 0.0000 Buried
123 T H 0.0751 Aggregation-prone
124 V H 0.0000 Buried
125 T H -0.0115 Soluble
126 V H -0.4359 Soluble
127 S H -0.2990 Soluble
128 A H -0.4616 Soluble
129 A H -0.5342 Soluble
130 S H -0.7451 Soluble
131 T H -0.9678 Soluble
132 K H -1.5797 Soluble
133 G H -1.7828 Soluble
134 P H -0.7665 Soluble
135 S H -0.4973 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -0.8251 Soluble
139 L H 0.0000 Buried
140 A H 0.0000 Buried
141 P H 0.0000 Buried
142 S H -0.5832 Soluble
143 S H -0.3455 Soluble
144 K H -0.7039 Soluble
145 S H 0.0000 Buried
146 T H -0.5500 Soluble
147 S H -0.6317 Soluble
148 G H -0.8017 Soluble
149 G H -0.8680 Soluble
150 T H -0.5867 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 -0.4350 Soluble
159 D H -0.6200 Soluble
160 Y H 0.0000 Buried
161 F H 0.0000 Buried
162 P H -0.7341 Soluble
163 E H -1.1048 Soluble
164 P H -1.0659 Soluble
165 V H -0.6200 Soluble
166 T H -0.6437 Soluble
167 V H 0.0641 Aggregation-prone
168 S H -0.3779 Soluble
169 W H 0.0000 Buried
170 N H -0.8341 Soluble
171 S H -0.6474 Soluble
172 G H -0.4394 Soluble
173 A H -0.2148 Soluble
174 L H -0.0397 Soluble
175 T H -0.2482 Soluble
176 S H -0.3265 Soluble
177 G H -0.5110 Soluble
178 V H 0.0020 Aggregation-prone
179 H H -0.1664 Soluble
180 T H -0.0413 Soluble
181 F H 0.0000 Buried
182 P H -0.3100 Soluble
183 A H 0.1270 Aggregation-prone
184 V H 0.4770 Aggregation-prone
185 L H 1.2908 Aggregation-prone
186 Q H 0.2919 Aggregation-prone
187 S H -0.0586 Soluble
188 S H -0.2045 Soluble
189 G H 0.0960 Aggregation-prone
190 L H -0.0538 Soluble
191 Y H 0.2638 Aggregation-prone
192 S H 0.0000 Buried
193 L H 0.0000 Buried
194 S H -0.0609 Soluble
195 S H 0.0000 Buried
196 V H 0.0000 Buried
197 V H 0.0000 Buried
198 T H -0.2561 Soluble
199 V H 0.0000 Buried
200 P H -0.5676 Soluble
201 S H -0.6702 Soluble
202 S H -0.5751 Soluble
203 S H -0.5953 Soluble
204 L H 0.0000 Buried
205 G H -1.1694 Soluble
206 T H -0.6941 Soluble
207 Q H -0.8565 Soluble
208 T H -0.7946 Soluble
209 Y H -0.6031 Soluble
210 I H -1.1068 Soluble
211 C H 0.0000 Buried
212 N H -1.5024 Soluble
213 V H 0.0000 Buried
214 N H -2.0701 Soluble
215 H H 0.0000 Buried
216 K H -2.9521 Soluble
217 P H -1.8657 Soluble
218 S H -1.9793 Soluble
219 N H -2.6401 Soluble
220 T H -2.2267 Soluble
221 K H -2.7979 Soluble
222 V H -1.6346 Soluble
223 D H -2.5963 Soluble
224 K H -1.8835 Soluble
225 K H -2.2794 Soluble
226 V H 0.0000 Buried
227 E H -1.9208 Soluble
228 P H -1.3974 Soluble
229 K H -2.0348 Soluble
230 S H -1.2667 Soluble
231 C H -0.6625 Soluble
1 Q L -1.0669 Soluble
2 I L 0.2500 Aggregation-prone
3 V L 1.2122 Aggregation-prone
4 L L 0.0000 Buried
5 S L -0.6354 Soluble
6 Q L -0.9265 Soluble
7 S L -0.4698 Soluble
8 P L 0.1981 Aggregation-prone
9 A L 0.4329 Aggregation-prone
10 I L 1.3992 Aggregation-prone
11 L L 0.5044 Aggregation-prone
12 S L -0.2370 Soluble
13 A L 0.0000 Buried
14 S L -1.8692 Soluble
15 P L -2.2632 Soluble
16 G L -2.8654 Soluble
17 E L -3.7171 Soluble
18 K L -3.3083 Soluble
19 V L 0.0000 Buried
20 T L -0.4861 Soluble
21 M L 0.0000 Buried
22 T L -0.7475 Soluble
23 C L 0.0000 Buried
24 R L -1.9375 Soluble
25 A L 0.0000 Buried
26 S L -0.3772 Soluble
27 S L -0.4714 Soluble
28 S L -0.6846 Soluble
29 V L 0.0000 Buried
37 S L -0.1793 Soluble
38 Y L 0.1805 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 -0.9814 Soluble
44 Q L -1.6761 Soluble
45 K L -2.3636 Soluble
46 P L -1.5769 Soluble
47 G L -1.1265 Soluble
48 S L -1.1535 Soluble
49 S L -0.7870 Soluble
50 P L 0.0000 Buried
51 K L -1.5377 Soluble
52 P L -0.5947 Soluble
53 W L 0.0000 Buried
54 I L 0.0000 Buried
55 Y L 0.2017 Aggregation-prone
56 A L 0.0000 Buried
57 T L -0.2156 Soluble
65 S L -0.4349 Soluble
66 N L -0.4828 Soluble
67 L L 0.4009 Aggregation-prone
68 A L -0.2410 Soluble
69 S L -0.3710 Soluble
70 G L -0.2497 Soluble
71 V L 0.0000 Buried
72 P L 0.6230 Aggregation-prone
74 V L 1.5940 Aggregation-prone
75 R L -0.2523 Soluble
76 F L 0.0000 Buried
77 S L -0.0794 Soluble
78 G L -0.4413 Soluble
79 S L -0.6115 Soluble
80 G L -0.6092 Soluble
83 S L -0.5638 Soluble
84 G L -0.7363 Soluble
85 T L -1.0002 Soluble
86 S L -1.1910 Soluble
87 Y L 0.0000 Buried
88 S L -0.6521 Soluble
89 L L 0.0000 Buried
90 T L -0.7761 Soluble
91 I L 0.0000 Buried
92 S L -2.2231 Soluble
93 R L -3.7289 Soluble
94 V L 0.0000 Buried
95 E L -2.5505 Soluble
96 A L -1.7007 Soluble
97 E L -2.1427 Soluble
98 D L 0.0000 Buried
99 A L -1.3708 Soluble
100 A L 0.0000 Buried
101 T L 0.0000 Buried
102 Y L 0.0000 Buried
103 Y L -0.2438 Soluble
104 C L 0.0000 Buried
105 Q L 0.0000 Buried
106 Q L 0.0000 Buried
107 W L 0.0384 Aggregation-prone
108 T L -0.3635 Soluble
109 S L -0.9685 Soluble
114 N L -1.6249 Soluble
115 P L -1.2600 Soluble
116 P L 0.0000 Buried
117 T L 0.0005 Aggregation-prone
118 F L 0.3498 Aggregation-prone
119 G L 0.0000 Buried
120 G L -0.6968 Soluble
121 G L -0.5024 Soluble
122 T L 0.0000 Buried
123 K L -1.1894 Soluble
124 L L 0.0000 Buried
125 E L -0.4776 Soluble
126 I L -1.0444 Soluble
127 K L -1.2812 Soluble
128 R L -1.1017 Soluble
129 T L 0.1776 Aggregation-prone
130 V L 1.0319 Aggregation-prone
131 A L 0.2689 Aggregation-prone
132 A L 0.0100 Aggregation-prone
133 P L 0.0000 Buried
134 S L -0.3764 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 -0.4784 Soluble
140 P L 0.0000 Buried
141 S L 0.0000 Buried
142 D L -2.1002 Soluble
143 E L -2.4342 Soluble
144 Q L 0.0000 Buried
145 L L -1.5751 Soluble
146 K L -2.5082 Soluble
147 S L -1.6444 Soluble
148 G L -1.2742 Soluble
149 T L -0.8271 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 -1.1244 Soluble
159 F L 0.0000 Buried
160 Y L 0.0000 Buried
161 P L -1.4017 Soluble
162 R L -2.5739 Soluble
163 E L -3.0536 Soluble
164 A L -2.2452 Soluble
165 K L -2.4996 Soluble
166 V L -1.3205 Soluble
167 Q L -1.1027 Soluble
168 W L 0.0000 Buried
169 K L -0.8120 Soluble
170 V L 0.0000 Buried
171 D L -1.8564 Soluble
172 N L -1.4056 Soluble
173 A L -0.4611 Soluble
174 L L 0.1850 Aggregation-prone
175 Q L -0.6005 Soluble
176 S L -0.8339 Soluble
177 G L -1.3292 Soluble
178 N L -1.6721 Soluble
179 S L -1.7678 Soluble
180 Q L -1.9627 Soluble
181 E L -2.0882 Soluble
182 S L -0.9763 Soluble
183 V L -0.4860 Soluble
184 T L -0.8308 Soluble
185 E L -2.1206 Soluble
186 Q L -1.9439 Soluble
187 D L -2.0002 Soluble
188 S L -1.9892 Soluble
189 K L -2.4109 Soluble
190 D L -2.1832 Soluble
191 S L -1.9076 Soluble
192 T L 0.0000 Buried
193 Y L 0.0000 Buried
194 S L 0.0000 Buried
195 L L -0.4555 Soluble
196 S L 0.0000 Buried
197 S L 0.0000 Buried
198 T L -1.0237 Soluble
199 L L 0.0000 Buried
200 T L -0.6265 Soluble
201 L L -0.8600 Soluble
202 S L -1.1897 Soluble
203 K L -2.1463 Soluble
204 A L -2.1196 Soluble
205 D L -2.9971 Soluble
206 Y L 0.0000 Buried
207 E L -3.9692 Soluble
208 K L -3.9222 Soluble
209 H L -3.3230 Soluble
210 K L -3.2167 Soluble
211 V L -1.7544 Soluble
212 Y L 0.0000 Buried
213 A L 0.0000 Buried
214 C L 0.0000 Buried
215 E L -1.0377 Soluble
216 V L 0.0000 Buried
217 T L -1.2309 Soluble
218 H L 0.0000 Buried
219 Q L -1.6303 Soluble
220 G L -0.2987 Soluble
221 L L -0.3047 Soluble
222 S L -0.4175 Soluble
223 S L -0.3857 Soluble
224 P L -0.5634 Soluble
225 V L -0.0353 Soluble
226 T L -0.5902 Soluble
227 K L -0.9496 Soluble
228 S L -0.7586 Soluble
229 F L 0.0000 Buried
230 N L -1.7671 Soluble
231 R L -2.5015 Soluble
232 G L -1.8049 Soluble
233 E L -1.8125 Soluble
234 C L -0.2640 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 -0.7488 2.8505 CSV PDB
4.5 -0.7855 2.8282 CSV PDB
5.0 -0.8271 2.8057 CSV PDB
5.5 -0.8633 2.7898 CSV PDB
6.0 -0.882 2.7736 CSV PDB
6.5 -0.8736 2.7574 CSV PDB
7.0 -0.8388 2.7412 CSV PDB
7.5 -0.7874 2.7252 CSV PDB
8.0 -0.7279 2.7095 CSV PDB
8.5 -0.6637 2.7399 CSV PDB
9.0 -0.5956 2.9185 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH