Rituximab / 6vja

A4DAB226_6vja_I_M | Source PDB: 6vja | Chains: I, M | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.7052
Max Score
1.9085
Min Score
-3.9131
Total Score
-308.16
Score CDR
-0.2148
Score non-CDR
-0.7643

Calculation Parameters

Chain Sequence(s) QVQLQQPGAELVKPGASVKMSCKASGYTFTSYNMHWVKQTPGRGLEWIGAIYPGNGDTSYNQKFKGKATLTADKSSSTAYMQLSSLTSEDSAVYYCARSTYYGGDWYFNVWGAGTTVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCQIVLSQSPAILSASPGEKVTMTCRASSSVSYIHWFQQKPGSSPKPWIYATSNLASGVPVRFSGSGSGTSYSLTISRVEAEDAATYYCQQWTSNPPTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC input.pdb
Selected Chain(s) I (Heavy), M (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 -3.9131
Maximum Score 1.9085
Average Score -0.7052
Total Score -308.1554

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

Index Residue Chain A4D Score Classification
1 Q I -1.2556 Soluble
2 V I -0.5265 Soluble
3 Q I -1.5091 Soluble
4 L I 0.0000 Buried
5 Q I -1.7697 Soluble
6 Q I -1.0755 Soluble
7 P I -0.8314 Soluble
8 G I -0.7066 Soluble
9 A I -0.0946 Soluble
11 E I -0.0265 Soluble
12 L I 0.9597 Aggregation-prone
13 V I 0.0000 Buried
14 K I -1.5303 Soluble
15 P I -1.0463 Soluble
16 G I -1.0944 Soluble
17 A I -0.9157 Soluble
18 S I -1.2026 Soluble
19 V I 0.0000 Buried
20 K I -2.0122 Soluble
21 M I 0.0000 Buried
22 S I -0.8574 Soluble
23 C I 0.0000 Buried
24 K I -1.7586 Soluble
25 A I -1.1546 Soluble
26 S I -1.0537 Soluble
27 G I -0.7130 Soluble
28 Y I -0.1768 Soluble
29 T I -0.0456 Soluble
30 F I 0.0000 Buried
35 T I -0.6575 Soluble
36 S I -0.0505 Soluble
37 Y I 0.5055 Aggregation-prone
38 N I -0.1361 Soluble
39 M I 0.0000 Buried
40 H I -0.0568 Soluble
41 W I 0.0000 Buried
42 V I 0.0000 Buried
43 K I -0.5599 Soluble
44 Q I -0.7995 Soluble
45 T I -1.1939 Soluble
46 P I -1.0357 Soluble
47 G I -1.6235 Soluble
48 R I -2.4591 Soluble
49 G I -1.5617 Soluble
50 L I 0.0000 Buried
51 E I -0.8964 Soluble
52 W I 0.0000 Buried
53 I I 0.0000 Buried
54 G I 0.0000 Buried
55 A I 0.0000 Buried
56 I I 0.0000 Buried
57 Y I -0.6125 Soluble
58 P I 0.0000 Buried
59 G I -1.3232 Soluble
62 N I -2.1982 Soluble
63 G I -2.1335 Soluble
64 D I -2.3293 Soluble
65 T I -1.1449 Soluble
66 S I -0.8472 Soluble
67 Y I -1.1836 Soluble
68 N I -1.9115 Soluble
69 Q I -2.7969 Soluble
70 K I -2.8820 Soluble
71 F I -2.2288 Soluble
72 K I -2.9920 Soluble
74 G I -2.1379 Soluble
75 K I -1.9013 Soluble
76 A I 0.0000 Buried
77 T I -0.8715 Soluble
78 L I 0.0000 Buried
79 T I -0.5673 Soluble
80 A I -0.8911 Soluble
81 D I -1.4979 Soluble
82 K I -2.4055 Soluble
83 S I -1.3308 Soluble
84 S I -1.1357 Soluble
85 S I -1.1662 Soluble
86 T I 0.0000 Buried
87 A I 0.0000 Buried
88 Y I -0.4409 Soluble
89 M I 0.0000 Buried
90 Q I -1.4195 Soluble
91 L I 0.0000 Buried
92 S I -1.0586 Soluble
93 S I -0.7165 Soluble
94 L I 0.0000 Buried
95 T I -1.1802 Soluble
96 S I -1.1602 Soluble
97 E I -1.9374 Soluble
98 D I 0.0000 Buried
99 S I -0.5931 Soluble
100 A I 0.0000 Buried
101 V I 0.2477 Aggregation-prone
102 Y I 0.0000 Buried
103 Y I 0.0000 Buried
104 C I 0.0000 Buried
105 A I 0.0000 Buried
106 R I 0.0000 Buried
107 S I 0.0000 Buried
108 T I 1.0802 Aggregation-prone
109 Y I 1.9085 Aggregation-prone
110 Y I 1.5570 Aggregation-prone
111 G I 0.1668 Aggregation-prone
112A G I 0.0378 Aggregation-prone
112 D I 0.5747 Aggregation-prone
113 W I 1.3028 Aggregation-prone
114 Y I 0.8283 Aggregation-prone
115 F I 0.0000 Buried
116 N I 0.0491 Aggregation-prone
117 V I -0.1103 Soluble
118 W I -0.2856 Soluble
119 G I 0.0000 Buried
120 A I -0.4390 Soluble
121 G I -0.3060 Soluble
122 T I 0.0000 Buried
123 T I 0.0710 Aggregation-prone
124 V I 0.0000 Buried
125 T I -0.0172 Soluble
126 V I -0.4441 Soluble
127 S I -0.3055 Soluble
128 A I -0.4651 Soluble
129 A I -0.5345 Soluble
130 S I -0.7443 Soluble
131 T I -1.0153 Soluble
132 K I -1.6009 Soluble
133 G I -1.7909 Soluble
134 P I -0.7862 Soluble
135 S I -0.6872 Soluble
136 V I 0.0000 Buried
137 F I 0.0000 Buried
138 P I -1.3140 Soluble
139 L I 0.0000 Buried
140 A I -1.1330 Soluble
141 P I 0.0000 Buried
142 S I -0.9046 Soluble
143 S I -0.7728 Soluble
144 K I -0.9182 Soluble
145 S I 0.0000 Buried
146 T I -0.6489 Soluble
147 S I -0.6694 Soluble
148 G I -0.8076 Soluble
149 G I -0.8816 Soluble
150 T I -0.6056 Soluble
151 A I 0.0000 Buried
152 A I 0.0000 Buried
153 L I 0.0000 Buried
154 G I 0.0000 Buried
155 C I 0.0000 Buried
156 L I 0.0000 Buried
157 V I 0.0000 Buried
158 K I -0.4429 Soluble
159 D I -0.6660 Soluble
160 Y I 0.0000 Buried
161 F I 0.0000 Buried
162 P I -0.9691 Soluble
163 E I -1.5479 Soluble
164 P I -1.3338 Soluble
165 V I -0.7620 Soluble
166 T I -0.7031 Soluble
167 V I 0.0110 Aggregation-prone
168 S I -0.3736 Soluble
169 W I 0.0000 Buried
170 N I -0.8111 Soluble
171 S I -0.6465 Soluble
172 G I -0.4208 Soluble
173 A I -0.2066 Soluble
174 L I -0.0027 Soluble
175 T I -0.2280 Soluble
176 S I -0.3058 Soluble
177 G I -0.4668 Soluble
178 V I 0.0044 Aggregation-prone
179 H I -0.4341 Soluble
180 T I -0.2174 Soluble
181 F I 0.0000 Buried
182 P I -0.3060 Soluble
183 A I 0.0082 Aggregation-prone
184 V I 0.4290 Aggregation-prone
185 L I 1.1715 Aggregation-prone
186 Q I 0.1681 Aggregation-prone
187 S I -0.0839 Soluble
188 S I -0.2353 Soluble
189 G I 0.0658 Aggregation-prone
190 L I -0.1737 Soluble
191 Y I 0.0000 Buried
192 S I 0.0000 Buried
193 L I 0.0000 Buried
194 S I -0.0539 Soluble
195 S I 0.0000 Buried
196 V I 0.0000 Buried
197 V I 0.0000 Buried
198 T I -0.2497 Soluble
199 V I 0.0000 Buried
200 P I -0.6635 Soluble
201 S I -0.7487 Soluble
202 S I -0.6540 Soluble
203 S I -0.7533 Soluble
204 L I 0.0000 Buried
205 G I -1.3255 Soluble
206 T I -0.9966 Soluble
207 Q I -1.3992 Soluble
208 T I -1.1711 Soluble
209 Y I -0.8339 Soluble
210 I I -1.1757 Soluble
211 C I 0.0000 Buried
212 N I -1.5305 Soluble
213 V I 0.0000 Buried
214 N I -2.1048 Soluble
215 H I 0.0000 Buried
216 K I -3.0073 Soluble
217 P I -1.9357 Soluble
218 S I -1.9906 Soluble
219 N I -2.6494 Soluble
220 T I -2.2421 Soluble
221 K I -2.8226 Soluble
222 V I -1.6688 Soluble
223 D I -2.6383 Soluble
224 K I -2.0510 Soluble
225 K I -2.5281 Soluble
226 V I 0.0000 Buried
227 E I -2.8261 Soluble
228 P I -1.8133 Soluble
229 K I -2.2900 Soluble
230 S I -1.0388 Soluble
231 C I -0.4538 Soluble
1 Q M -1.0956 Soluble
2 I M 0.2477 Aggregation-prone
3 V M 1.2083 Aggregation-prone
4 L M 0.0000 Buried
5 S M -0.6463 Soluble
6 Q M -0.7852 Soluble
7 S M -0.6846 Soluble
8 P M -0.1299 Soluble
9 A M -0.0234 Soluble
10 I M 0.4934 Aggregation-prone
11 L M 0.0001 Aggregation-prone
12 S M -0.5952 Soluble
13 A M 0.0000 Buried
14 S M -1.7331 Soluble
15 P M -1.8881 Soluble
16 G M -2.3267 Soluble
17 E M -2.5957 Soluble
18 K M -2.8221 Soluble
19 V M 0.0000 Buried
20 T M -0.4799 Soluble
21 M M 0.0000 Buried
22 T M -0.7458 Soluble
23 C M 0.0000 Buried
24 R M -1.9378 Soluble
25 A M 0.0000 Buried
26 S M -0.3685 Soluble
27 S M -0.4616 Soluble
28 S M -0.6710 Soluble
29 V M 0.0000 Buried
37 S M -0.1775 Soluble
38 Y M 0.1716 Aggregation-prone
39 I M 0.0000 Buried
40 H M 0.0000 Buried
41 W M 0.0000 Buried
42 F M 0.0000 Buried
43 Q M -0.9907 Soluble
44 Q M -1.6612 Soluble
45 K M -2.3840 Soluble
46 P M -1.5899 Soluble
47 G M -1.1108 Soluble
48 S M -1.1038 Soluble
49 S M -0.7553 Soluble
50 P M 0.0000 Buried
51 K M -1.4987 Soluble
52 P M -0.5865 Soluble
53 W M 0.0000 Buried
54 I M 0.0000 Buried
55 Y M 0.1850 Aggregation-prone
56 A M 0.0000 Buried
57 T M -0.2266 Soluble
65 S M -0.4560 Soluble
66 N M -0.5243 Soluble
67 L M 0.3140 Aggregation-prone
68 A M -0.2750 Soluble
69 S M -0.3914 Soluble
70 G M -0.2626 Soluble
71 V M 0.0000 Buried
72 P M 0.6064 Aggregation-prone
74 V M 1.5727 Aggregation-prone
75 R M -0.2561 Soluble
76 F M 0.0000 Buried
77 S M -0.0915 Soluble
78 G M -0.4512 Soluble
79 S M -0.6101 Soluble
80 G M -0.6094 Soluble
83 S M -0.5526 Soluble
84 G M -0.7163 Soluble
85 T M -0.9734 Soluble
86 S M -1.1466 Soluble
87 Y M 0.0000 Buried
88 S M -0.6312 Soluble
89 L M 0.0000 Buried
90 T M -0.7584 Soluble
91 I M 0.0000 Buried
92 S M -1.8852 Soluble
93 R M -3.2099 Soluble
94 V M 0.0000 Buried
95 E M -2.3339 Soluble
96 A M -1.6280 Soluble
97 E M -2.1461 Soluble
98 D M 0.0000 Buried
99 A M -1.3262 Soluble
100 A M 0.0000 Buried
101 T M 0.0000 Buried
102 Y M 0.0000 Buried
103 Y M -0.3481 Soluble
104 C M 0.0000 Buried
105 Q M 0.0000 Buried
106 Q M 0.0000 Buried
107 W M 0.0309 Aggregation-prone
108 T M -0.3642 Soluble
109 S M -0.9677 Soluble
114 N M -1.6224 Soluble
115 P M -1.2766 Soluble
116 P M -0.4308 Soluble
117 T M -0.0212 Soluble
118 F M 0.3492 Aggregation-prone
119 G M 0.0000 Buried
120 G M -0.7301 Soluble
121 G M -0.6057 Soluble
122 T M 0.0000 Buried
123 K M -1.4364 Soluble
124 L M 0.0000 Buried
125 E M -0.7284 Soluble
126 I M -1.0420 Soluble
127 K M -1.5575 Soluble
128 R M -1.2956 Soluble
129 T M -0.1328 Soluble
130 V M 0.7404 Aggregation-prone
131 A M 0.2100 Aggregation-prone
132 A M 0.0003 Aggregation-prone
133 P M 0.0000 Buried
134 S M -0.2787 Soluble
135 V M -0.0933 Soluble
136 F M 0.0000 Buried
137 I M 0.0000 Buried
138 F M 0.0000 Buried
139 P M -0.2704 Soluble
140 P M 0.0000 Buried
141 S M -1.6975 Soluble
142 D M -3.1058 Soluble
143 E M -3.2793 Soluble
144 Q M 0.0000 Buried
145 L M -2.0490 Soluble
146 K M -2.9369 Soluble
147 S M -1.8874 Soluble
148 G M -1.4839 Soluble
149 T M -1.0827 Soluble
150 A M 0.0000 Buried
151 S M 0.0000 Buried
152 V M 0.0000 Buried
153 V M 0.0000 Buried
154 C M 0.0000 Buried
155 L M 0.0000 Buried
156 L M 0.0000 Buried
157 N M 0.0000 Buried
158 N M -1.0107 Soluble
159 F M 0.0000 Buried
160 Y M -0.7305 Soluble
161 P M -1.1561 Soluble
162 R M -1.7752 Soluble
163 E M -2.6944 Soluble
164 A M -2.0535 Soluble
165 K M -2.3669 Soluble
166 V M -1.2827 Soluble
167 Q M -0.9987 Soluble
168 W M 0.0000 Buried
169 K M -0.5451 Soluble
170 V M 0.0000 Buried
171 D M -1.7113 Soluble
172 N M -1.2508 Soluble
173 A M -0.1845 Soluble
174 L M 0.7336 Aggregation-prone
175 Q M -0.1265 Soluble
176 S M -0.4525 Soluble
177 G M -1.0061 Soluble
178 N M -0.9787 Soluble
179 S M -1.5520 Soluble
180 Q M -2.1230 Soluble
181 E M -2.2849 Soluble
182 S M -1.1047 Soluble
183 V M -0.5209 Soluble
184 T M -0.8853 Soluble
185 E M -2.0465 Soluble
186 Q M -1.8552 Soluble
187 D M -1.9538 Soluble
188 S M -1.9444 Soluble
189 K M -2.3588 Soluble
190 D M -2.0535 Soluble
191 S M -1.9490 Soluble
192 T M -1.2335 Soluble
193 Y M 0.0000 Buried
194 S M 0.0000 Buried
195 L M 0.0000 Buried
196 S M -0.6125 Soluble
197 S M 0.0000 Buried
198 T M -1.0141 Soluble
199 L M 0.0000 Buried
200 T M -0.4796 Soluble
201 L M -0.6845 Soluble
202 S M -1.1522 Soluble
203 K M -2.1699 Soluble
204 A M -2.0568 Soluble
205 D M -2.8374 Soluble
206 Y M 0.0000 Buried
207 E M -3.9131 Soluble
208 K M -3.8313 Soluble
209 H M -3.2527 Soluble
210 K M -3.1917 Soluble
211 V M -1.6775 Soluble
212 Y M 0.0000 Buried
213 A M 0.0000 Buried
214 C M 0.0000 Buried
215 E M -1.0519 Soluble
216 V M 0.0000 Buried
217 T M -1.2223 Soluble
218 H M 0.0000 Buried
219 Q M -1.5790 Soluble
220 G M -0.3549 Soluble
221 L M -0.3042 Soluble
222 S M -0.4183 Soluble
223 S M -0.3894 Soluble
224 P M -0.6453 Soluble
225 V M 0.0145 Aggregation-prone
226 T M -0.5212 Soluble
227 K M -0.9014 Soluble
228 S M -0.6424 Soluble
229 F M 0.0000 Buried
230 N M -1.6863 Soluble
231 R M -2.3645 Soluble
232 G M -1.9431 Soluble
233 E M -2.0082 Soluble
234 C M -0.5262 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
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 -0.7654 2.8038 CSV PDB
4.5 -0.8038 2.7826 CSV PDB
5.0 -0.8481 2.7592 CSV PDB
5.5 -0.887 2.7349 CSV PDB
6.0 -0.9076 2.7166 CSV PDB
6.5 -0.8993 2.7017 CSV PDB
7.0 -0.8626 2.6868 CSV PDB
7.5 -0.8081 2.6721 CSV PDB
8.0 -0.7446 2.6579 CSV PDB
8.5 -0.6756 2.6449 CSV PDB
9.0 -0.6024 2.6324 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH