Natalizumab / 6fg2

A4DAB174_6fg2_I_M | Source PDB: 6fg2 | Chains: I, M | Done
99.56
Yes
10 Å
Yes
Avg A4D Score
-0.7288
Max Score
1.3132
Min Score
-3.6541
Total Score
-312.64
Score CDR
-0.6039
Score non-CDR
-0.7449

Calculation Parameters

Chain Sequence(s) QVQLVQSGAEVKKPGASVKVSCKASGFNIKDTYIHWVRQAPGQRLEWMGRIDPANGYTKYDPKFQGRVTITADTSASTAYMELSSLRSEDEAVYYCAREGYYGNYGVYAMDYWGQGTLVTVSSASTKGPSVFPLAPCSESTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTKVDKRVEDIQMTQSPSSLSASVGDRVTITCKTSQDINKYMAWYQQTPGKAPRLLIHYTSALQPGIPSRFSGSGSGRDYTFTISSLQPEDIATYYCLQYDNLWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG 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 -3.6541
Maximum Score 1.3132
Average Score -0.7288
Total Score -312.6405

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

Index Residue Chain A4D Score Classification
1 Q I -1.2691 Soluble
2 V I -0.5739 Soluble
3 Q I -1.1964 Soluble
4 L I 0.0000 Buried
5 V I -0.4138 Soluble
6 Q I 0.0000 Buried
7 S I -0.6589 Soluble
8 G I -0.7693 Soluble
9 A I -0.7215 Soluble
11 E I -1.4612 Soluble
12 V I -0.9413 Soluble
13 K I -1.9058 Soluble
14 K I -2.4724 Soluble
15 P I -2.0362 Soluble
16 G I -1.6343 Soluble
17 A I -1.2678 Soluble
18 S I -1.2968 Soluble
19 V I 0.0000 Buried
20 K I -2.3071 Soluble
21 V I 0.0000 Buried
22 S I -0.7054 Soluble
23 C I 0.0000 Buried
24 K I -1.1542 Soluble
25 A I 0.0000 Buried
26 S I -0.9280 Soluble
27 G I -0.8603 Soluble
28 F I -1.2284 Soluble
29 N I -2.2126 Soluble
30 I I 0.0000 Buried
35 K I -3.2090 Soluble
36 D I -2.7585 Soluble
37 T I 0.0000 Buried
38 Y I -0.3358 Soluble
39 I I 0.0000 Buried
40 H I 0.0000 Buried
41 W I 0.0000 Buried
42 V I 0.0000 Buried
43 R I -0.5827 Soluble
44 Q I 0.0000 Buried
45 A I -1.2473 Soluble
46 P I -1.2295 Soluble
47 G I -1.2670 Soluble
48 Q I -1.9593 Soluble
49 R I -1.6043 Soluble
50 L I 0.0000 Buried
51 E I -1.0338 Soluble
52 W I 0.0000 Buried
53 M I 0.0000 Buried
54 G I 0.0000 Buried
55 R I -0.5106 Soluble
56 I I 0.0000 Buried
57 D I -1.0001 Soluble
58 P I 0.0000 Buried
59 A I -1.8414 Soluble
62 N I -1.3939 Soluble
63 G I -0.7011 Soluble
64 Y I 0.4627 Aggregation-prone
65 T I -0.2143 Soluble
66 K I -0.9633 Soluble
67 Y I -1.2221 Soluble
68 D I -1.6805 Soluble
69 P I -1.9528 Soluble
70 K I -2.3236 Soluble
71 F I 0.0000 Buried
72 Q I -2.2423 Soluble
74 G I -1.4906 Soluble
75 R I -1.3348 Soluble
76 V I 0.0000 Buried
77 T I -0.9795 Soluble
78 I I 0.0000 Buried
79 T I -0.5156 Soluble
80 A I -0.8845 Soluble
81 D I -1.3401 Soluble
82 T I -1.1247 Soluble
83 S I -0.5196 Soluble
84 A I -0.5797 Soluble
85 S I -1.1208 Soluble
86 T I 0.0000 Buried
87 A I 0.0000 Buried
88 Y I -0.8095 Soluble
89 M I 0.0000 Buried
90 E I -1.8953 Soluble
91 L I 0.0000 Buried
92 S I -1.1992 Soluble
93 S I -1.1251 Soluble
94 L I 0.0000 Buried
95 R I -3.1496 Soluble
96 S I -2.4225 Soluble
97 E I -2.7538 Soluble
98 D I 0.0000 Buried
99 E I -1.5359 Soluble
100 A I 0.0000 Buried
101 V I 0.0926 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 -0.1947 Soluble
107 E I 0.0000 Buried
108 G I 0.0000 Buried
109 Y I 1.1957 Aggregation-prone
110 Y I 0.5420 Aggregation-prone
111 G I -0.4398 Soluble
111A N I -0.9571 Soluble
112B Y I 0.3368 Aggregation-prone
112A G I -0.1110 Soluble
112 V I 0.0000 Buried
113 Y I 1.3132 Aggregation-prone
114 A I 0.0000 Buried
115 M I 0.0000 Buried
116 D I 0.0000 Buried
117 Y I 0.3087 Aggregation-prone
118 W I 0.0000 Buried
119 G I 0.0000 Buried
120 Q I -1.5057 Soluble
121 G I -0.7282 Soluble
122 T I 0.0000 Buried
123 L I 0.0691 Aggregation-prone
124 V I 0.0000 Buried
125 T I 0.0000 Buried
126 V I 0.0000 Buried
127 S I -1.2198 Soluble
128 S I -0.9049 Soluble
129 A I -0.5804 Soluble
130 S I -0.6723 Soluble
131 T I -0.6210 Soluble
132 K I -1.1992 Soluble
133 G I -1.4765 Soluble
134 P I 0.0000 Buried
135 S I -0.5054 Soluble
136 V I 0.0000 Buried
137 F I 0.0000 Buried
138 P I -1.2731 Soluble
139 L I 0.0000 Buried
140 A I -0.4756 Soluble
141 P I -0.2220 Soluble
142 C I -0.1123 Soluble
143 S I -0.0578 Soluble
144 E I -1.9815 Soluble
145 S I -1.2324 Soluble
146 T I -0.7891 Soluble
147 A I -0.4715 Soluble
148 A I 0.0000 Buried
149 L I 0.0000 Buried
150 G I 0.0000 Buried
151 C I 0.0000 Buried
152 L I 0.0000 Buried
153 V I 0.0000 Buried
154 K I -0.2686 Soluble
155 D I -0.3850 Soluble
156 Y I 0.0000 Buried
157 F I 0.0000 Buried
158 P I 0.0000 Buried
159 E I -0.6677 Soluble
160 P I -0.8844 Soluble
161 V I 0.0000 Buried
162 T I -0.8362 Soluble
163 V I -0.4674 Soluble
164 S I -0.5514 Soluble
165 W I 0.0000 Buried
166 N I -1.1825 Soluble
167 S I -0.7589 Soluble
168 G I -0.5770 Soluble
169 A I -0.2573 Soluble
170 L I -0.0670 Soluble
171 T I -0.1589 Soluble
172 S I -0.1546 Soluble
173 G I -0.1476 Soluble
174 V I 0.2563 Aggregation-prone
175 H I 0.0000 Buried
176 T I 0.1010 Aggregation-prone
177 F I 0.0000 Buried
178 P I -0.1680 Soluble
179 A I 0.2813 Aggregation-prone
180 V I 0.5367 Aggregation-prone
181 L I 1.2400 Aggregation-prone
182 Q I 0.1820 Aggregation-prone
183 S I -0.0982 Soluble
184 S I -0.2296 Soluble
185 G I 0.0064 Aggregation-prone
186 L I 0.1263 Aggregation-prone
187 Y I 0.4033 Aggregation-prone
188 S I 0.0000 Buried
189 L I 0.2916 Aggregation-prone
190 S I 0.0000 Buried
191 S I 0.0000 Buried
192 V I 0.0000 Buried
193 V I 0.0000 Buried
194 T I -0.1023 Soluble
195 V I 0.0000 Buried
196 P I -0.5378 Soluble
197 S I -0.6562 Soluble
198 S I -0.5328 Soluble
199 S I -0.6223 Soluble
200 L I -0.7073 Soluble
201 G I -1.1528 Soluble
202 T I -1.0489 Soluble
203 K I -1.8533 Soluble
204 T I -1.6177 Soluble
205 Y I 0.0000 Buried
206 T I -2.0102 Soluble
207 C I 0.0000 Buried
208 N I -1.6892 Soluble
209 V I 0.0000 Buried
210 D I -2.3860 Soluble
211 H I 0.0000 Buried
212 K I -3.0525 Soluble
213 P I -1.8773 Soluble
214 S I -1.8871 Soluble
215 N I -2.7103 Soluble
216 T I -2.2313 Soluble
217 K I -2.8760 Soluble
218 V I -1.7139 Soluble
219 D I -2.5684 Soluble
220 K I -2.3812 Soluble
221 R I -2.8844 Soluble
222 V I 0.0000 Buried
223 E I -2.3640 Soluble
1 D M -2.2693 Soluble
2 I M 0.0000 Buried
3 Q M -1.9697 Soluble
4 M M 0.0000 Buried
5 T M -0.9863 Soluble
6 Q M 0.0000 Buried
7 S M -0.4412 Soluble
8 P M -0.5851 Soluble
9 S M -0.8696 Soluble
10 S M -0.9771 Soluble
11 L M -0.6618 Soluble
12 S M -1.0008 Soluble
13 A M -1.2679 Soluble
14 S M -1.2119 Soluble
15 V M -0.4629 Soluble
16 G M -1.0851 Soluble
17 D M -2.3476 Soluble
18 R M -2.5289 Soluble
19 V M 0.0000 Buried
20 T M -0.6934 Soluble
21 I M 0.0000 Buried
22 T M -0.6528 Soluble
23 C M 0.0000 Buried
24 K M -2.3828 Soluble
25 T M 0.0000 Buried
26 S M -2.1044 Soluble
27 Q M -2.4889 Soluble
28 D M -3.0499 Soluble
29 I M 0.0000 Buried
36 N M -2.4923 Soluble
37 K M -2.0521 Soluble
38 Y M -0.7006 Soluble
39 M M 0.0000 Buried
40 A M 0.0000 Buried
41 W M 0.0000 Buried
42 Y M 0.0000 Buried
43 Q M 0.0000 Buried
44 Q M -1.1819 Soluble
45 T M -1.3237 Soluble
46 P M -1.2394 Soluble
47 G M -1.6577 Soluble
48 K M -2.4289 Soluble
49 A M -1.5656 Soluble
50 P M 0.0000 Buried
51 R M -1.4214 Soluble
52 L M 0.0000 Buried
53 L M 0.0000 Buried
54 I M 0.0000 Buried
55 H M 0.0000 Buried
56 Y M 0.3135 Aggregation-prone
57 T M 0.0000 Buried
65 S M -0.1924 Soluble
66 A M 0.3121 Aggregation-prone
67 L M 0.2834 Aggregation-prone
68 Q M -0.2934 Soluble
69 P M -0.4271 Soluble
70 G M -0.5951 Soluble
71 I M 0.0000 Buried
72 P M -0.3838 Soluble
74 S M -0.4076 Soluble
75 R M -0.7706 Soluble
76 F M 0.0000 Buried
77 S M -0.2945 Soluble
78 G M -0.2188 Soluble
79 S M -0.7693 Soluble
80 G M -1.6083 Soluble
83 S M -2.0221 Soluble
84 G M -2.6729 Soluble
85 R M -3.6541 Soluble
86 D M -3.2930 Soluble
87 Y M 0.0000 Buried
88 T M -0.7396 Soluble
89 F M 0.0000 Buried
90 T M -0.6157 Soluble
91 I M 0.0000 Buried
92 S M -1.3769 Soluble
93 S M -1.3279 Soluble
94 L M 0.0000 Buried
95 Q M -1.1693 Soluble
96 P M -1.7011 Soluble
97 E M -2.1155 Soluble
98 D M 0.0000 Buried
99 I M 0.0000 Buried
100 A M 0.0000 Buried
101 T M -0.8579 Soluble
102 Y M 0.0000 Buried
103 Y M 0.0000 Buried
104 C M 0.0000 Buried
105 L M 0.0000 Buried
106 Q M 0.0000 Buried
107 Y M -0.3441 Soluble
108 D M -1.3713 Soluble
114 N M -1.5283 Soluble
115 L M -0.8663 Soluble
116 W M -0.6377 Soluble
117 T M -0.8836 Soluble
118 F M 0.0000 Buried
119 G M 0.0000 Buried
120 Q M -1.3761 Soluble
121 G M 0.0000 Buried
122 T M 0.0000 Buried
123 K M -1.7674 Soluble
124 V M 0.0000 Buried
125 E M -1.3637 Soluble
126 I M 0.0000 Buried
127 K M -1.6619 Soluble
128 R M -1.0089 Soluble
129 T M -0.1493 Soluble
130 V M 0.4666 Aggregation-prone
131 A M 0.1352 Aggregation-prone
132 A M -0.0946 Soluble
133 P M 0.0000 Buried
134 S M -0.1065 Soluble
135 V M 0.0000 Buried
136 F M 0.0067 Aggregation-prone
137 I M 0.0000 Buried
138 F M 0.0000 Buried
139 P M -0.4727 Soluble
140 P M 0.0000 Buried
141 S M -1.6973 Soluble
142 D M -3.0725 Soluble
143 E M -3.2939 Soluble
144 Q M 0.0000 Buried
145 L M -2.3138 Soluble
146 K M -2.9777 Soluble
147 S M -1.8284 Soluble
148 G M -1.3517 Soluble
149 T M -1.0364 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 -0.5617 Soluble
159 F M 0.0000 Buried
160 Y M 0.0000 Buried
161 P M -1.4048 Soluble
162 R M -2.0543 Soluble
163 E M -2.7927 Soluble
164 A M -1.9245 Soluble
165 K M -1.9477 Soluble
166 V M -0.8527 Soluble
167 Q M -0.3848 Soluble
168 W M 0.0000 Buried
169 K M -0.3787 Soluble
170 V M 0.0000 Buried
171 D M -1.6104 Soluble
172 N M -1.2727 Soluble
173 A M -0.2159 Soluble
174 L M 0.7622 Aggregation-prone
175 Q M -0.2364 Soluble
176 S M -0.5825 Soluble
177 G M -1.1518 Soluble
178 N M -1.2319 Soluble
179 S M -1.3655 Soluble
180 Q M -1.6939 Soluble
181 E M -1.4830 Soluble
182 S M -0.5043 Soluble
183 V M -0.1983 Soluble
184 T M 0.0000 Buried
185 E M -1.5361 Soluble
186 Q M 0.0000 Buried
187 D M -1.7955 Soluble
188 S M -2.0938 Soluble
189 K M -2.6478 Soluble
190 D M -1.9800 Soluble
191 S M 0.0000 Buried
192 T M 0.0000 Buried
193 Y M 0.0000 Buried
194 S M 0.0000 Buried
195 L M 0.0000 Buried
196 S M 0.0000 Buried
197 S M 0.0000 Buried
198 T M -0.7830 Soluble
199 L M 0.0000 Buried
200 T M -0.5506 Soluble
201 L M -0.5168 Soluble
202 S M -0.8378 Soluble
203 K M -1.7727 Soluble
204 A M -1.5010 Soluble
205 D M -2.0127 Soluble
206 Y M 0.0000 Buried
207 E M -2.5479 Soluble
208 K M -2.9952 Soluble
209 H M -2.6783 Soluble
210 K M -2.6864 Soluble
211 V M -1.5062 Soluble
212 Y M 0.0000 Buried
213 A M -0.8451 Soluble
214 C M 0.0000 Buried
215 E M -0.4806 Soluble
216 V M 0.0000 Buried
217 T M -1.0423 Soluble
218 H M 0.0000 Buried
219 Q M -1.6124 Soluble
220 G M -0.4148 Soluble
221 L M -0.2065 Soluble
222 S M -0.4470 Soluble
223 S M -0.3980 Soluble
224 P M -0.4576 Soluble
225 V M 0.1306 Aggregation-prone
226 T M -0.3459 Soluble
227 K M -0.6701 Soluble
228 S M -0.6641 Soluble
229 F M 0.0000 Buried
230 N M -1.9969 Soluble
231 R M -1.8454 Soluble
232 G M -1.1440 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 -0.7816 2.1445 CSV PDB
4.5 -0.8261 2.0912 CSV PDB
5.0 -0.8769 2.024 CSV PDB
5.5 -0.9236 1.9868 CSV PDB
6.0 -0.9543 1.9868 CSV PDB
6.5 -0.9603 1.9868 CSV PDB
7.0 -0.9428 1.9868 CSV PDB
7.5 -0.9104 1.9868 CSV PDB
8.0 -0.87 1.9868 CSV PDB
8.5 -0.8233 1.9868 CSV PDB
9.0 -0.7701 1.9868 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH