Rituximab / 8vgo

A4DAB226_8vgo_H_L | Source PDB: 8vgo | Chains: H, L | Done
98.24
Yes
10 Å
Yes
Avg A4D Score
-0.5706
Max Score
1.974
Min Score
-3.5696
Total Score
-249.91
Score CDR
-0.2087
Score non-CDR
-0.6141

Calculation Parameters

Chain Sequence(s) QVQLQQPGAECVKPGASVKMSCKASGYTFTSYNMHWVKQTPGRGLEWIGAIYPGNGDTSYNQKFKGKATLTADKSSSTAYMQLSSLTSEDSAVYYCARSTYYGGDWYFNVWGAGTCVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFCECPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCQIVLSQSPAILSASPGEKVTMTCRASSSVSYIHWFQQKCGSSPKPWIYATSNLASGVPVRFSGSGSGTSYSLTISRVECEDAATYYCQQWTSNPPTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTCQDSKDCTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC 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 -3.5696
Maximum Score 1.974
Average Score -0.5706
Total Score -249.9077

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

Index Residue Chain A4D Score Classification
1 Q H -1.1555 Soluble
2 V H -0.3513 Soluble
3 Q H -1.0807 Soluble
4 L H 0.0000 Buried
5 Q H -1.7006 Soluble
6 Q H -1.0413 Soluble
7 P H -0.8973 Soluble
8 G H -0.9311 Soluble
9 A H 0.0000 Buried
11 E H -0.7002 Soluble
12 C H -0.5376 Soluble
13 V H -0.5058 Soluble
14 K H -1.2013 Soluble
15 P H -1.0204 Soluble
16 G H -0.9626 Soluble
17 A H -0.7182 Soluble
18 S H -0.9697 Soluble
19 V H 0.0000 Buried
20 K H -1.7142 Soluble
21 M H 0.0000 Buried
22 S H -0.7497 Soluble
23 C H 0.0000 Buried
24 K H -1.2849 Soluble
25 A H 0.0000 Buried
26 S H -0.7806 Soluble
27 G H -0.5773 Soluble
28 Y H -0.1030 Soluble
29 T H 0.0289 Aggregation-prone
30 F H 0.0000 Buried
35 T H -0.7040 Soluble
36 S H -0.0951 Soluble
37 Y H 0.4659 Aggregation-prone
38 N H -0.0480 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 -0.5432 Soluble
45 T H 0.0000 Buried
46 P H -1.0205 Soluble
47 G H -1.4769 Soluble
48 R H -2.1404 Soluble
49 G H -1.3454 Soluble
50 L H 0.0000 Buried
51 E H -0.8764 Soluble
52 W H 0.0000 Buried
53 I H 0.0000 Buried
54 G H 0.0000 Buried
55 A H -0.2835 Soluble
56 I H 0.0000 Buried
57 Y H -0.6279 Soluble
58 P H 0.0000 Buried
59 G H -1.4016 Soluble
62 N H -2.1029 Soluble
63 G H -2.0213 Soluble
64 D H -2.2636 Soluble
65 T H -1.0968 Soluble
66 S H -0.9566 Soluble
67 Y H -1.2782 Soluble
68 N H 0.0000 Buried
69 Q H -2.8184 Soluble
70 K H -2.8745 Soluble
71 F H 0.0000 Buried
72 K H -2.8298 Soluble
74 G H -1.9230 Soluble
75 K H -1.5797 Soluble
76 A H 0.0000 Buried
77 T H -0.8347 Soluble
78 L H 0.0000 Buried
79 T H -0.7274 Soluble
80 A H -1.1123 Soluble
81 D H -1.6421 Soluble
82 K H -2.3622 Soluble
83 S H -1.3014 Soluble
84 S H -0.9944 Soluble
85 S H -1.1402 Soluble
86 T H 0.0000 Buried
87 A H 0.0000 Buried
88 Y H -0.4488 Soluble
89 M H 0.0000 Buried
90 Q H -1.1448 Soluble
91 L H 0.0000 Buried
92 S H -0.8497 Soluble
93 S H -0.7685 Soluble
94 L H 0.0000 Buried
95 T H -1.1659 Soluble
96 S H -1.3520 Soluble
97 E H -1.9518 Soluble
98 D H 0.0000 Buried
99 S H -0.7963 Soluble
100 A H 0.0000 Buried
101 V H 0.3845 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 1.0515 Aggregation-prone
109 Y H 1.9740 Aggregation-prone
110 Y H 1.7233 Aggregation-prone
111 G H 0.2773 Aggregation-prone
112A G H 0.3637 Aggregation-prone
112 D H 0.0000 Buried
113 W H 1.3290 Aggregation-prone
114 Y H 0.0000 Buried
115 F H 0.0000 Buried
116 N H -0.1586 Soluble
117 V H -0.2634 Soluble
118 W H -0.4191 Soluble
119 G H 0.0000 Buried
120 A H -0.3790 Soluble
121 G H 0.0000 Buried
122 T H 0.0000 Buried
123 C H -0.1757 Soluble
124 V H 0.0000 Buried
125 T H -0.7523 Soluble
126 V H 0.0000 Buried
127 S H -0.6387 Soluble
128 A H -0.4133 Soluble
129 A H -0.2832 Soluble
130 S H -0.5072 Soluble
131 T H -0.6187 Soluble
132 K H -0.9669 Soluble
133 G H -1.2100 Soluble
134 P H 0.0000 Buried
135 S H -0.3917 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -0.8812 Soluble
139 L H 0.0000 Buried
140 A H -0.5064 Soluble
141 P H 0.0000 Buried
142 S H -0.2554 Soluble
143 S H -0.3320 Soluble
144 K H -0.4135 Soluble
145 S H 0.0000 Buried
146 T H -0.4964 Soluble
147 S H -0.5785 Soluble
148 G H -0.7985 Soluble
149 G H -0.8817 Soluble
150 T H -0.6268 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 -0.2199 Soluble
160 Y H 0.0000 Buried
161 F H -0.4336 Soluble
162 C H 0.0000 Buried
163 E H -1.2398 Soluble
164 C H 0.0000 Buried
165 P H -0.9892 Soluble
166 V H 0.0000 Buried
167 T H -0.6991 Soluble
168 V H -0.4440 Soluble
169 S H -0.4039 Soluble
170 W H 0.0000 Buried
171 N H -0.6303 Soluble
172 S H -0.6119 Soluble
173 G H -0.4800 Soluble
174 A H -0.2252 Soluble
175 L H 0.0261 Aggregation-prone
176 T H -0.1376 Soluble
177 S H -0.1412 Soluble
178 G H -0.1282 Soluble
179 V H 0.2139 Aggregation-prone
180 H H -0.0724 Soluble
181 T H 0.0669 Aggregation-prone
182 F H 0.0000 Buried
183 P H -0.0451 Soluble
184 A H -0.0489 Soluble
185 V H 0.2418 Aggregation-prone
186 L H 1.0035 Aggregation-prone
187 Q H 0.2676 Aggregation-prone
188 S H -0.1036 Soluble
189 S H -0.1870 Soluble
190 G H 0.1184 Aggregation-prone
191 L H 0.0803 Aggregation-prone
192 Y H 0.1717 Aggregation-prone
193 S H 0.0000 Buried
194 L H 0.0000 Buried
195 S H 0.0000 Buried
196 S H 0.0000 Buried
197 V H 0.0000 Buried
198 V H 0.0000 Buried
199 T H -0.1001 Soluble
200 V H 0.0000 Buried
201 P H -0.5237 Soluble
202 S H -0.5887 Soluble
203 S H -0.5936 Soluble
204 S H -0.5561 Soluble
205 L H -0.7654 Soluble
206 G H -1.0140 Soluble
207 T H -0.6359 Soluble
208 Q H -0.8480 Soluble
209 T H -0.7511 Soluble
210 Y H 0.0000 Buried
211 I H -0.9133 Soluble
212 C H 0.0000 Buried
213 N H -1.3904 Soluble
214 V H 0.0000 Buried
215 N H -2.1402 Soluble
216 H H 0.0000 Buried
217 K H -2.4430 Soluble
218 P H -1.3882 Soluble
219 S H -1.6191 Soluble
220 N H -2.3465 Soluble
221 T H -2.0853 Soluble
222 K H -2.4658 Soluble
223 V H -1.5220 Soluble
224 D H -2.2653 Soluble
225 K H -1.6629 Soluble
226 K H -2.1683 Soluble
227 V H 0.0000 Buried
228 E H -1.3470 Soluble
229 P H -0.9004 Soluble
230 K H -1.8960 Soluble
231 S H -1.0826 Soluble
232 C H -0.2112 Soluble
1 Q L -1.1923 Soluble
2 I L 0.0000 Buried
3 V L 0.9984 Aggregation-prone
4 L L 0.0000 Buried
5 S L -0.6829 Soluble
6 Q L -0.5264 Soluble
7 S L -0.3758 Soluble
8 P L 0.3271 Aggregation-prone
9 A L 0.6819 Aggregation-prone
10 I L 1.7746 Aggregation-prone
11 L L 0.8638 Aggregation-prone
12 S L -0.2972 Soluble
13 A L 0.0000 Buried
14 S L -1.9476 Soluble
15 P L -2.1061 Soluble
16 G L -2.4254 Soluble
17 E L -3.3539 Soluble
18 K L -3.1830 Soluble
19 V L 0.0000 Buried
20 T L -0.4828 Soluble
21 M L 0.0000 Buried
22 T L -0.7174 Soluble
23 C L 0.0000 Buried
24 R L -1.9238 Soluble
25 A L 0.0000 Buried
26 S L -0.3300 Soluble
27 S L -0.5544 Soluble
28 S L -0.7421 Soluble
29 V L 0.0000 Buried
37 S L -0.1660 Soluble
38 Y L 0.1849 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 -0.8268 Soluble
45 K L -0.7890 Soluble
46 C L 0.2159 Aggregation-prone
47 G L -0.2999 Soluble
48 S L -0.5531 Soluble
49 S L -0.5102 Soluble
50 P L 0.0000 Buried
51 K L -1.8343 Soluble
52 P L -0.8988 Soluble
53 W L 0.0000 Buried
54 I L 0.0000 Buried
55 Y L 0.0883 Aggregation-prone
56 A L 0.0000 Buried
57 T L -0.2914 Soluble
65 S L -0.5266 Soluble
66 N L -0.5247 Soluble
67 L L 0.1346 Aggregation-prone
68 A L 0.0000 Buried
69 S L -0.5063 Soluble
70 G L -0.2829 Soluble
71 V L 0.0000 Buried
72 P L 0.5934 Aggregation-prone
74 V L 1.4952 Aggregation-prone
75 R L -0.0099 Soluble
76 F L 0.0000 Buried
77 S L -0.0082 Soluble
78 G L 0.0000 Buried
79 S L -0.5424 Soluble
80 G L -0.7237 Soluble
83 S L -0.6987 Soluble
84 G L -0.7143 Soluble
85 T L -1.0116 Soluble
86 S L -1.1465 Soluble
87 Y L 0.0000 Buried
88 S L -0.6079 Soluble
89 L L 0.0000 Buried
90 T L -0.7679 Soluble
91 I L 0.0000 Buried
92 S L -1.9832 Soluble
93 R L -3.4290 Soluble
94 V L 0.0000 Buried
95 E L -2.6386 Soluble
96 C L -2.1252 Soluble
97 E L -2.4153 Soluble
98 D L 0.0000 Buried
99 A L 0.0000 Buried
100 A L 0.0000 Buried
101 T L -0.1028 Soluble
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 -0.1171 Soluble
108 T L -0.3862 Soluble
109 S L -1.0303 Soluble
114 N L -1.7318 Soluble
115 P L 0.0000 Buried
116 P L 0.0000 Buried
117 T L -0.2002 Soluble
118 F L 0.0000 Buried
119 G L 0.0000 Buried
120 G L -0.8133 Soluble
121 G L 0.0000 Buried
122 T L 0.0000 Buried
123 K L 0.0242 Aggregation-prone
124 L L 0.0000 Buried
125 E L -0.5204 Soluble
126 I L 0.0000 Buried
127 K L -1.3896 Soluble
128 R L -0.8197 Soluble
129 T L 0.2472 Aggregation-prone
130 V L 1.0321 Aggregation-prone
131 A L 0.4296 Aggregation-prone
132 A L -0.0087 Soluble
133 P L 0.0000 Buried
134 S L -0.2416 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 -0.3700 Soluble
140 P L 0.0000 Buried
141 S L -1.5015 Soluble
142 D L -2.8827 Soluble
143 E L -2.9105 Soluble
144 Q L 0.0000 Buried
145 L L -2.2581 Soluble
146 K L -2.8504 Soluble
147 S L -1.7769 Soluble
148 G L -1.4493 Soluble
149 T L -1.2599 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 -0.6816 Soluble
159 F L 0.0000 Buried
160 Y L 0.0000 Buried
161 P L -1.1058 Soluble
162 R L -1.8248 Soluble
163 E L -2.8590 Soluble
164 A L -2.2220 Soluble
165 K L -2.5858 Soluble
166 V L 0.0000 Buried
167 Q L -0.6441 Soluble
168 W L 0.0000 Buried
169 K L -0.5961 Soluble
170 V L 0.0000 Buried
171 D L -2.0034 Soluble
172 N L -1.4201 Soluble
173 A L -0.3243 Soluble
174 L L 0.7582 Aggregation-prone
175 Q L -0.0726 Soluble
176 S L -0.4475 Soluble
177 G L -0.9039 Soluble
178 N L -0.8439 Soluble
179 S L -1.1439 Soluble
180 Q L -1.4585 Soluble
181 E L -2.1679 Soluble
182 S L -0.7856 Soluble
183 V L -0.0378 Soluble
184 T L 0.1851 Aggregation-prone
185 C L 0.2166 Aggregation-prone
186 Q L 0.0000 Buried
187 D L -1.5623 Soluble
188 S L -2.0705 Soluble
189 K L -2.6786 Soluble
190 D L -2.0208 Soluble
191 C 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 -0.6370 Soluble
199 L L 0.0000 Buried
200 T L -0.4739 Soluble
201 L L -0.7374 Soluble
202 S L -1.3510 Soluble
203 K L -2.1287 Soluble
204 A L -1.9587 Soluble
205 D L -2.7969 Soluble
206 Y L 0.0000 Buried
207 E L -3.2226 Soluble
208 K L -3.5696 Soluble
209 H L -3.1371 Soluble
210 K L -2.8927 Soluble
211 V L -1.6247 Soluble
212 Y L 0.0000 Buried
213 A L 0.0000 Buried
214 C L 0.0000 Buried
215 E L -0.7431 Soluble
216 V L 0.0000 Buried
217 T L -1.1823 Soluble
218 H L 0.0000 Buried
219 Q L -1.3638 Soluble
220 G L -0.3022 Soluble
221 L L -0.1886 Soluble
222 S L -0.4544 Soluble
223 S L -0.3843 Soluble
224 P L -0.4866 Soluble
225 V L 0.2058 Aggregation-prone
226 T L -0.2567 Soluble
227 K L -0.4062 Soluble
228 S L -0.5339 Soluble
229 F L 0.0000 Buried
230 N L -1.9036 Soluble
231 R L -2.2774 Soluble
232 G L -1.7991 Soluble
233 E L -1.8617 Soluble
234 C L -0.4267 Soluble

3D Structure — colored by A4D score

Sequence - click residue to focus in viewer  |  colored by A4D score
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Downloads
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 -0.6134 2.7544 CSV PDB
4.5 -0.6465 2.7489 CSV PDB
5.0 -0.6845 2.7439 CSV PDB
5.5 -0.7191 2.7437 CSV PDB
6.0 -0.7395 2.756 CSV PDB
6.5 -0.7373 2.7887 CSV PDB
7.0 -0.713 2.8404 CSV PDB
7.5 -0.6742 2.9028 CSV PDB
8.0 -0.6277 2.9695 CSV PDB
8.5 -0.5757 3.0375 CSV PDB
9.0 -0.5192 3.1056 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH