Rituximab / 8vgo

A4DAB226_8vgo_A_B | Source PDB: 8vgo | Chains: A, B | Done
98.24
Yes
10 Å
Yes
Avg A4D Score
-0.5644
Max Score
1.9889
Min Score
-3.6887
Total Score
-247.19
Score CDR
-0.2059
Score non-CDR
-0.6074

Calculation Parameters

Chain Sequence(s) QVQLQQPGAECVKPGASVKMSCKASGYTFTSYNMHWVKQTPGRGLEWIGAIYPGNGDTSYNQKFKGKATLTADKSSSTAYMQLSSLTSEDSAVYYCARSTYYGGDWYFNVWGAGTCVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFCECPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCQIVLSQSPAILSASPGEKVTMTCRASSSVSYIHWFQQKCGSSPKPWIYATSNLASGVPVRFSGSGSGTSYSLTISRVECEDAATYYCQQWTSNPPTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTCQDSKDCTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC input.pdb
Selected Chain(s) A (Heavy), B (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 -3.6887
Maximum Score 1.9889
Average Score -0.5644
Total Score -247.1867

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

Index Residue Chain A4D Score Classification
1 Q A -1.1372 Soluble
2 V A -0.3253 Soluble
3 Q A -1.0181 Soluble
4 L A 0.0000 Buried
5 Q A -1.6276 Soluble
6 Q A -1.0095 Soluble
7 P A -0.8638 Soluble
8 G A -0.8993 Soluble
9 A A 0.0000 Buried
11 E A -0.6814 Soluble
12 C A -0.5222 Soluble
13 V A -0.5014 Soluble
14 K A -1.1912 Soluble
15 P A -1.0161 Soluble
16 G A -0.9602 Soluble
17 A A -0.7148 Soluble
18 S A -0.9680 Soluble
19 V A 0.0000 Buried
20 K A -1.7147 Soluble
21 M A 0.0000 Buried
22 S A -0.7343 Soluble
23 C A 0.0000 Buried
24 K A -1.2312 Soluble
25 A A 0.0000 Buried
26 S A -0.7499 Soluble
27 G A -0.5664 Soluble
28 Y A -0.0944 Soluble
29 T A 0.0321 Aggregation-prone
30 F A 0.0000 Buried
35 T A -0.6930 Soluble
36 S A -0.0830 Soluble
37 Y A 0.4786 Aggregation-prone
38 N A -0.0374 Soluble
39 M A 0.0000 Buried
40 H A 0.0000 Buried
41 W A 0.0000 Buried
42 V A 0.0000 Buried
43 K A 0.0000 Buried
44 Q A -0.4759 Soluble
45 T A 0.0000 Buried
46 P A -0.9034 Soluble
47 G A -1.2868 Soluble
48 R A -1.7608 Soluble
49 G A -1.1703 Soluble
50 L A 0.0000 Buried
51 E A -0.8752 Soluble
52 W A 0.0000 Buried
53 I A 0.0000 Buried
54 G A 0.0000 Buried
55 A A 0.0000 Buried
56 I A 0.0000 Buried
57 Y A -0.6201 Soluble
58 P A 0.0000 Buried
59 G A -1.3834 Soluble
62 N A -2.0906 Soluble
63 G A -2.0011 Soluble
64 D A -2.2575 Soluble
65 T A -1.0958 Soluble
66 S A -0.9931 Soluble
67 Y A -1.3498 Soluble
68 N A -2.1545 Soluble
69 Q A -2.8857 Soluble
70 K A -2.9239 Soluble
71 F A 0.0000 Buried
72 K A -2.8713 Soluble
74 G A -1.9420 Soluble
75 K A -1.5991 Soluble
76 A A 0.0000 Buried
77 T A -0.8371 Soluble
78 L A 0.0000 Buried
79 T A -0.7218 Soluble
80 A A -1.1041 Soluble
81 D A -1.6273 Soluble
82 K A -2.3528 Soluble
83 S A -1.2971 Soluble
84 S A -0.9881 Soluble
85 S A -1.1330 Soluble
86 T A 0.0000 Buried
87 A A 0.0000 Buried
88 Y A -0.4477 Soluble
89 M A 0.0000 Buried
90 Q A -1.1457 Soluble
91 L A 0.0000 Buried
92 S A -0.8508 Soluble
93 S A -0.7682 Soluble
94 L A 0.0000 Buried
95 T A -1.1643 Soluble
96 S A -1.3508 Soluble
97 E A -1.9518 Soluble
98 D A 0.0000 Buried
99 S A -0.7971 Soluble
100 A A 0.0000 Buried
101 V A 0.3863 Aggregation-prone
102 Y A 0.0000 Buried
103 Y A 0.0000 Buried
104 C A 0.0000 Buried
105 A A 0.0000 Buried
106 R A 0.0000 Buried
107 S A 0.0000 Buried
108 T A 1.0679 Aggregation-prone
109 Y A 1.9889 Aggregation-prone
110 Y A 1.7371 Aggregation-prone
111 G A 0.2767 Aggregation-prone
112A G A 0.3427 Aggregation-prone
112 D A 0.0000 Buried
113 W A 1.3414 Aggregation-prone
114 Y A 0.0000 Buried
115 F A 0.0000 Buried
116 N A -0.1406 Soluble
117 V A -0.2882 Soluble
118 W A 0.0000 Buried
119 G A 0.0000 Buried
120 A A -0.3859 Soluble
121 G A 0.0000 Buried
122 T A 0.0000 Buried
123 C A -0.1767 Soluble
124 V A 0.0000 Buried
125 T A -0.7468 Soluble
126 V A 0.0000 Buried
127 S A -0.6358 Soluble
128 A A -0.4102 Soluble
129 A A -0.2809 Soluble
130 S A -0.5048 Soluble
131 T A -0.6174 Soluble
132 K A -0.9626 Soluble
133 G A -1.1944 Soluble
134 P A 0.0000 Buried
135 S A -0.3159 Soluble
136 V A 0.0000 Buried
137 F A 0.0000 Buried
138 P A 0.0000 Buried
139 L A 0.0000 Buried
140 A A -0.5752 Soluble
141 P A 0.0000 Buried
142 S A -0.2816 Soluble
143 S A -0.3314 Soluble
144 K A -0.4172 Soluble
145 S A 0.0000 Buried
146 T A -0.4961 Soluble
147 S A -0.5785 Soluble
148 G A -0.7985 Soluble
149 G A -0.8816 Soluble
150 T A -0.6263 Soluble
151 A A 0.0000 Buried
152 A A 0.0000 Buried
153 L A 0.0000 Buried
154 G A 0.0000 Buried
155 C A 0.0000 Buried
156 L A 0.0000 Buried
157 V A 0.0000 Buried
158 K A 0.0000 Buried
159 D A -0.2155 Soluble
160 Y A 0.0000 Buried
161 F A -0.4329 Soluble
162 C A 0.0000 Buried
163 E A -1.2436 Soluble
164 C A 0.0000 Buried
165 P A -0.9777 Soluble
166 V A 0.0000 Buried
167 T A -0.6627 Soluble
168 V A -0.3987 Soluble
169 S A -0.3718 Soluble
170 W A 0.0000 Buried
171 N A -0.6824 Soluble
172 S A -0.5993 Soluble
173 G A -0.4698 Soluble
174 A A -0.2272 Soluble
175 L A 0.0162 Aggregation-prone
176 T A -0.1262 Soluble
177 S A -0.1199 Soluble
178 G A -0.0859 Soluble
179 V A 0.2378 Aggregation-prone
180 H A -0.0356 Soluble
181 T A 0.0494 Aggregation-prone
182 F A 0.0000 Buried
183 P A -0.0065 Soluble
184 A A 0.0089 Aggregation-prone
185 V A 0.3785 Aggregation-prone
186 L A 1.0243 Aggregation-prone
187 Q A 0.2817 Aggregation-prone
188 S A -0.0986 Soluble
189 S A -0.1842 Soluble
190 G A 0.1244 Aggregation-prone
191 L A 0.0869 Aggregation-prone
192 Y A 0.1805 Aggregation-prone
193 S A 0.0000 Buried
194 L A 0.0000 Buried
195 S A 0.0000 Buried
196 S A 0.0000 Buried
197 V A 0.0000 Buried
198 V A 0.0000 Buried
199 T A -0.0854 Soluble
200 V A 0.0000 Buried
201 P A -0.5233 Soluble
202 S A -0.5883 Soluble
203 S A -0.5928 Soluble
204 S A -0.5603 Soluble
205 L A -0.8120 Soluble
206 G A -1.0467 Soluble
207 T A -0.6430 Soluble
208 Q A -0.8995 Soluble
209 T A -0.8983 Soluble
210 Y A 0.0000 Buried
211 I A -1.1089 Soluble
212 C A 0.0000 Buried
213 N A 0.0000 Buried
214 V A 0.0000 Buried
215 N A -2.0814 Soluble
216 H A 0.0000 Buried
217 K A -2.3170 Soluble
218 P A -1.3261 Soluble
219 S A -1.5776 Soluble
220 N A -2.2970 Soluble
221 T A -2.0575 Soluble
222 K A -2.4258 Soluble
223 V A -1.4860 Soluble
224 D A -2.2773 Soluble
225 K A -1.8037 Soluble
226 K A -2.4436 Soluble
227 V A 0.0000 Buried
228 E A -1.5869 Soluble
229 P A -0.9833 Soluble
230 K A -1.9698 Soluble
231 S A -1.1430 Soluble
232 C A -0.2366 Soluble
1 Q B -1.2122 Soluble
2 I B 0.0000 Buried
3 V B 0.9919 Aggregation-prone
4 L B 0.0000 Buried
5 S B -0.6872 Soluble
6 Q B -0.5169 Soluble
7 S B -0.3901 Soluble
8 P B 0.2964 Aggregation-prone
9 A B 0.6085 Aggregation-prone
10 I B 1.6500 Aggregation-prone
11 L B 0.7692 Aggregation-prone
12 S B -0.3500 Soluble
13 A B 0.0000 Buried
14 S B -1.9925 Soluble
15 P B -2.1985 Soluble
16 G B -2.4998 Soluble
17 E B -3.3900 Soluble
18 K B -3.1788 Soluble
19 V B 0.0000 Buried
20 T B -0.4797 Soluble
21 M B 0.0000 Buried
22 T B -0.6933 Soluble
23 C B 0.0000 Buried
24 R B -1.8834 Soluble
25 A B 0.0000 Buried
26 S B -0.3541 Soluble
27 S B -0.5242 Soluble
28 S B -0.7248 Soluble
29 V B 0.0000 Buried
37 S B -0.1956 Soluble
38 Y B 0.1502 Aggregation-prone
39 I B 0.0000 Buried
40 H B 0.0000 Buried
41 W B 0.0000 Buried
42 F B 0.0000 Buried
43 Q B 0.0000 Buried
44 Q B -0.8655 Soluble
45 K B -0.7949 Soluble
46 C B 0.2550 Aggregation-prone
47 G B -0.2995 Soluble
48 S B -0.5556 Soluble
49 S B -0.5410 Soluble
50 P B 0.0000 Buried
51 K B -1.8517 Soluble
52 P B -0.9034 Soluble
53 W B 0.0000 Buried
54 I B 0.0000 Buried
55 Y B 0.0988 Aggregation-prone
56 A B 0.0000 Buried
57 T B -0.2787 Soluble
65 S B -0.5037 Soluble
66 N B -0.4894 Soluble
67 L B 0.1559 Aggregation-prone
68 A B 0.0000 Buried
69 S B -0.4948 Soluble
70 G B -0.2784 Soluble
71 V B 0.0000 Buried
72 P B 0.5697 Aggregation-prone
74 V B 1.4617 Aggregation-prone
75 R B -0.1321 Soluble
76 F B 0.0000 Buried
77 S B -0.0184 Soluble
78 G B 0.0000 Buried
79 S B -0.5075 Soluble
80 G B -0.6582 Soluble
83 S B -0.6836 Soluble
84 G B -0.7291 Soluble
85 T B -0.9975 Soluble
86 S B -1.1106 Soluble
87 Y B 0.0000 Buried
88 S B -0.5775 Soluble
89 L B 0.0000 Buried
90 T B -0.7800 Soluble
91 I B 0.0000 Buried
92 S B -2.0430 Soluble
93 R B -3.5206 Soluble
94 V B 0.0000 Buried
95 E B -3.0349 Soluble
96 C B -2.3289 Soluble
97 E B -2.5822 Soluble
98 D B 0.0000 Buried
99 A B 0.0000 Buried
100 A B 0.0000 Buried
101 T B -0.2520 Soluble
102 Y B 0.0000 Buried
103 Y B 0.0000 Buried
104 C B 0.0000 Buried
105 Q B 0.0000 Buried
106 Q B 0.0000 Buried
107 W B -0.1168 Soluble
108 T B -0.3899 Soluble
109 S B -1.0325 Soluble
114 N B -1.7597 Soluble
115 P B 0.0000 Buried
116 P B 0.0000 Buried
117 T B -0.2168 Soluble
118 F B 0.0000 Buried
119 G B 0.0000 Buried
120 G B -0.7797 Soluble
121 G B 0.0000 Buried
122 T B 0.0000 Buried
123 K B -0.3062 Soluble
124 L B 0.0000 Buried
125 E B -0.6904 Soluble
126 I B 0.0000 Buried
127 K B -1.3907 Soluble
128 R B -0.8748 Soluble
129 T B 0.2556 Aggregation-prone
130 V B 1.0247 Aggregation-prone
131 A B 0.4335 Aggregation-prone
132 A B -0.0063 Soluble
133 P B 0.0000 Buried
134 S B -0.2418 Soluble
135 V B 0.0000 Buried
136 F B 0.0000 Buried
137 I B 0.0000 Buried
138 F B 0.0000 Buried
139 P B -0.3601 Soluble
140 P B 0.0000 Buried
141 S B -1.2405 Soluble
142 D B -2.5117 Soluble
143 E B -2.1664 Soluble
144 Q B 0.0000 Buried
145 L B -2.0402 Soluble
146 K B -2.5916 Soluble
147 S B -1.5991 Soluble
148 G B -1.3268 Soluble
149 T B -1.1504 Soluble
150 A B 0.0000 Buried
151 S B 0.0000 Buried
152 V B 0.0000 Buried
153 V B 0.0000 Buried
154 C B 0.0000 Buried
155 L B 0.0000 Buried
156 L B 0.0000 Buried
157 N B 0.0000 Buried
158 N B -0.6399 Soluble
159 F B 0.0000 Buried
160 Y B 0.0000 Buried
161 P B -1.1788 Soluble
162 R B -2.0060 Soluble
163 E B -2.9358 Soluble
164 A B -2.2289 Soluble
165 K B -2.4436 Soluble
166 V B -1.0914 Soluble
167 Q B -0.5683 Soluble
168 W B 0.0000 Buried
169 K B -0.5533 Soluble
170 V B 0.0000 Buried
171 D B -1.8388 Soluble
172 N B -1.3542 Soluble
173 A B -0.2839 Soluble
174 L B 0.7638 Aggregation-prone
175 Q B -0.0784 Soluble
176 S B -0.4479 Soluble
177 G B -0.8988 Soluble
178 N B -0.8362 Soluble
179 S B -0.9577 Soluble
180 Q B -1.0827 Soluble
181 E B -1.4882 Soluble
182 S B -0.5365 Soluble
183 V B -0.0883 Soluble
184 T B 0.1447 Aggregation-prone
185 C B 0.2585 Aggregation-prone
186 Q B 0.0000 Buried
187 D B -1.2471 Soluble
188 S B -2.0134 Soluble
189 K B -2.6831 Soluble
190 D B -2.0648 Soluble
191 C B 0.0000 Buried
192 T B 0.0000 Buried
193 Y B 0.0000 Buried
194 S B 0.0000 Buried
195 L B 0.0000 Buried
196 S B 0.0000 Buried
197 S B 0.0000 Buried
198 T B -0.4666 Soluble
199 L B 0.0000 Buried
200 T B -0.4664 Soluble
201 L B -0.7685 Soluble
202 S B -1.3850 Soluble
203 K B -2.1970 Soluble
204 A B -2.0627 Soluble
205 D B -2.9013 Soluble
206 Y B 0.0000 Buried
207 E B -3.5495 Soluble
208 K B -3.6887 Soluble
209 H B -3.1246 Soluble
210 K B -2.7639 Soluble
211 V B -1.4011 Soluble
212 Y B 0.0000 Buried
213 A B 0.0000 Buried
214 C B 0.0000 Buried
215 E B -0.7019 Soluble
216 V B 0.0000 Buried
217 T B -1.1401 Soluble
218 H B 0.0000 Buried
219 Q B -1.3769 Soluble
220 G B -0.2982 Soluble
221 L B -0.1857 Soluble
222 S B -0.4528 Soluble
223 S B -0.3810 Soluble
224 P B -0.4636 Soluble
225 V B 0.2260 Aggregation-prone
226 T B -0.2389 Soluble
227 K B -0.4071 Soluble
228 S B -0.5088 Soluble
229 F B 0.0000 Buried
230 N B -1.8209 Soluble
231 R B -2.2259 Soluble
232 G B -1.7894 Soluble
233 E B -1.8552 Soluble
234 C B -0.4226 Soluble

3D Structure — colored by A4D score

Sequence - click residue to focus in viewer  |  colored by A4D score
Load structure to view sequence…
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 -0.6238 2.773 CSV PDB
4.5 -0.657 2.773 CSV PDB
5.0 -0.6948 2.773 CSV PDB
5.5 -0.7283 2.773 CSV PDB
6.0 -0.7469 2.773 CSV PDB
6.5 -0.742 2.773 CSV PDB
7.0 -0.7142 2.7729 CSV PDB
7.5 -0.6722 2.7727 CSV PDB
8.0 -0.6231 2.7867 CSV PDB
8.5 -0.5693 2.8906 CSV PDB
9.0 -0.5115 2.9951 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH