Bezlotoxumab / 4np4

A4DAB046_4np4_I_M | Source PDB: 4np4 | Chains: I, M | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.7443
Max Score
0.7712
Min Score
-3.6589
Total Score
-323.01
Score CDR
-0.41
Score non-CDR
-0.7849

Calculation Parameters

Chain Sequence(s) EVQLVQSGAEVKKSGESLKISCKGSGYSFTSYWIGWVRQMPGKGLEWMGIFYPGDSSTRYSPSFQGQVTISADKSVNTAYLQWSSLKASDTAMYYCARRRNWGNAFDIWGQGTMVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSEIVLTQSPGTLSLSPGERATLSCRASQSVSSSYLAWYQQKPGQAPRLLIYGASSRATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGSSTWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG 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 -3.6589
Maximum Score 0.7712
Average Score -0.7443
Total Score -323.0064

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

Index Residue Chain A4D Score Classification
1 E I -2.1098 Soluble
2 V I -1.2746 Soluble
3 Q I -1.5063 Soluble
4 L I 0.0000 Buried
5 V I 0.0478 Aggregation-prone
6 Q I 0.0000 Buried
7 S I -0.5905 Soluble
8 G I -0.3992 Soluble
9 A I -0.0213 Soluble
11 E I -0.2779 Soluble
12 V I 0.3913 Aggregation-prone
13 K I -1.2503 Soluble
14 K I -2.4368 Soluble
15 S I -2.0638 Soluble
16 G I -1.9077 Soluble
17 E I -2.0027 Soluble
18 S I -1.6653 Soluble
19 L I 0.0000 Buried
20 K I -1.9833 Soluble
21 I I 0.0000 Buried
22 S I -0.7064 Soluble
23 C I 0.0000 Buried
24 K I -0.9921 Soluble
25 G I 0.0000 Buried
26 S I -0.8791 Soluble
27 G I -1.2225 Soluble
28 Y I -0.5423 Soluble
29 S I -0.2435 Soluble
30 F I 0.0000 Buried
35 T I -0.6118 Soluble
36 S I -0.5523 Soluble
37 Y I -0.2016 Soluble
38 W I -0.3592 Soluble
39 I I 0.0000 Buried
40 G I 0.0000 Buried
41 W I 0.0000 Buried
42 V I 0.0000 Buried
43 R I -0.6474 Soluble
44 Q I -0.8399 Soluble
45 M I -0.8280 Soluble
46 P I -0.9363 Soluble
47 G I -1.3986 Soluble
48 K I -2.3229 Soluble
49 G I -1.4899 Soluble
50 L I 0.0000 Buried
51 E I -1.0233 Soluble
52 W I 0.0000 Buried
53 M I 0.0000 Buried
54 G I 0.0000 Buried
55 I I 0.0000 Buried
56 F I 0.0000 Buried
57 Y I -0.6222 Soluble
58 P I -0.8656 Soluble
59 G I -1.3312 Soluble
62 D I -2.0989 Soluble
63 S I -1.2036 Soluble
64 S I -0.9397 Soluble
65 T I -0.5868 Soluble
66 R I -0.7917 Soluble
67 Y I -0.7746 Soluble
68 S I -0.7345 Soluble
69 P I -0.9655 Soluble
70 S I -0.8997 Soluble
71 F I 0.0000 Buried
72 Q I -1.8280 Soluble
74 G I -1.4599 Soluble
75 Q I -1.4479 Soluble
76 V I 0.0000 Buried
77 T I -0.8791 Soluble
78 I I 0.0000 Buried
79 S I -0.6387 Soluble
80 A I -0.7005 Soluble
81 D I -0.9340 Soluble
82 K I -1.5659 Soluble
83 S I -0.3710 Soluble
84 V I 0.6876 Aggregation-prone
85 N I -0.2749 Soluble
86 T I -0.6527 Soluble
87 A I 0.0000 Buried
88 Y I -0.8693 Soluble
89 L I 0.0000 Buried
90 Q I -1.3581 Soluble
91 W I 0.0000 Buried
92 S I -1.2424 Soluble
93 S I -1.5366 Soluble
94 L I 0.0000 Buried
95 K I -2.4221 Soluble
96 A I -1.3255 Soluble
97 S I -0.7496 Soluble
98 D I 0.0000 Buried
99 T I -0.2644 Soluble
100 A I 0.0000 Buried
101 M I 0.0622 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 R I -0.4896 Soluble
108 R I -0.7794 Soluble
109 N I -0.9952 Soluble
110 W I 0.4087 Aggregation-prone
112 G I 0.0000 Buried
113 N I -0.1540 Soluble
114 A I 0.0000 Buried
115 F I 0.0000 Buried
116 D I -0.6799 Soluble
117 I I -0.3335 Soluble
118 W I -0.3996 Soluble
119 G I 0.0000 Buried
120 Q I -1.3403 Soluble
121 G I -0.6405 Soluble
122 T I 0.0000 Buried
123 M I 0.1971 Aggregation-prone
124 V I 0.0000 Buried
125 T I 0.0000 Buried
126 V I 0.0000 Buried
127 S I -1.0293 Soluble
128 S I -1.2110 Soluble
129 A I -0.7435 Soluble
130 S I -0.8872 Soluble
131 T I -1.0203 Soluble
132 K I -1.9328 Soluble
133 G I -1.8875 Soluble
134 P I -0.9960 Soluble
135 S I -0.6648 Soluble
136 V I 0.0000 Buried
137 F I 0.0000 Buried
138 P I -1.4442 Soluble
139 L I 0.0000 Buried
140 A I -1.2223 Soluble
141 P I 0.0000 Buried
142 S I -1.0297 Soluble
143 S I -1.4134 Soluble
144 K I -1.9105 Soluble
145 S I -1.1497 Soluble
146 T I -0.9200 Soluble
147 S I -0.9257 Soluble
148 G I -0.8417 Soluble
149 G I -0.7202 Soluble
150 T I -0.4904 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 0.0000 Buried
159 D I -0.8851 Soluble
160 Y I 0.0000 Buried
161 F I 0.0000 Buried
162 P I 0.0000 Buried
163 E I -0.8090 Soluble
164 P I -1.1086 Soluble
165 V I -0.9958 Soluble
166 T I -0.8703 Soluble
167 V I -0.3563 Soluble
168 S I -0.5877 Soluble
169 W I 0.0000 Buried
170 N I -1.4026 Soluble
171 S I -0.9340 Soluble
172 G I -0.7395 Soluble
173 A I -0.3932 Soluble
174 L I -0.0627 Soluble
175 T I -0.1581 Soluble
176 S I -0.1610 Soluble
177 G I -0.1916 Soluble
178 V I 0.2359 Aggregation-prone
179 H I 0.0000 Buried
180 T I 0.0649 Aggregation-prone
181 F I 0.0000 Buried
182 P I -0.3926 Soluble
183 A I 0.0695 Aggregation-prone
184 V I 0.3435 Aggregation-prone
185 L I 0.7541 Aggregation-prone
186 Q I 0.0534 Aggregation-prone
187 S I -0.1392 Soluble
188 S I -0.3085 Soluble
189 G I -0.1678 Soluble
190 L I -0.3138 Soluble
191 Y I 0.0376 Aggregation-prone
192 S I 0.0000 Buried
193 L I 0.2475 Aggregation-prone
194 S I 0.0000 Buried
195 S I 0.0000 Buried
196 V I 0.0000 Buried
197 V I 0.0000 Buried
198 T I -0.1151 Soluble
199 V I 0.0000 Buried
200 P I -0.5950 Soluble
201 S I -0.5606 Soluble
202 S I -0.6912 Soluble
203 S I -0.6724 Soluble
204 L I -0.7490 Soluble
205 G I -1.0550 Soluble
206 T I -0.8337 Soluble
207 Q I -1.4972 Soluble
208 T I -1.2215 Soluble
209 Y I 0.0000 Buried
210 I I -1.4112 Soluble
211 C I 0.0000 Buried
212 N I -1.7193 Soluble
213 V I 0.0000 Buried
214 N I -2.6659 Soluble
215 H I 0.0000 Buried
216 K I -3.0145 Soluble
217 P I -1.8925 Soluble
218 S I -2.0931 Soluble
219 N I -2.8542 Soluble
220 T I -2.5286 Soluble
221 K I -2.9843 Soluble
222 V I -1.8931 Soluble
223 D I -2.3455 Soluble
224 K I -2.2184 Soluble
225 R I -2.6385 Soluble
226 V I 0.0000 Buried
227 E I -2.8139 Soluble
228 P I -2.0697 Soluble
229 K I -2.5513 Soluble
230 S I -1.3001 Soluble
1 E M -1.5079 Soluble
2 I M -0.1259 Soluble
3 V M 0.7712 Aggregation-prone
4 L M 0.0000 Buried
5 T M -0.6873 Soluble
6 Q M 0.0000 Buried
7 S M -0.9280 Soluble
8 P M -0.5229 Soluble
9 G M -0.6991 Soluble
10 T M -0.3476 Soluble
11 L M -0.2274 Soluble
12 S M -0.4714 Soluble
13 L M -1.0134 Soluble
14 S M -1.5287 Soluble
15 P M -1.9058 Soluble
16 G M -2.3220 Soluble
17 E M -3.0182 Soluble
18 R M -3.2835 Soluble
19 A M 0.0000 Buried
20 T M -0.5494 Soluble
21 L M 0.0000 Buried
22 S M -0.9078 Soluble
23 C M 0.0000 Buried
24 R M -2.2712 Soluble
25 A M 0.0000 Buried
26 S M -0.8406 Soluble
27 Q M -1.5830 Soluble
28 S M -1.1659 Soluble
29 V M -0.5952 Soluble
30 S M -0.0986 Soluble
36 S M -0.2334 Soluble
37 S M 0.2446 Aggregation-prone
38 Y M 0.5658 Aggregation-prone
39 L 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 0.0000 Buried
45 K M -1.5318 Soluble
46 P M -1.2737 Soluble
47 G M -1.4199 Soluble
48 Q M -2.0684 Soluble
49 A M -1.3829 Soluble
50 P M 0.0000 Buried
51 R M -1.2919 Soluble
52 L M 0.0000 Buried
53 L M 0.0000 Buried
54 I M 0.0000 Buried
55 Y M -0.1198 Soluble
56 G M -0.0387 Soluble
57 A M 0.0000 Buried
65 S M -0.7041 Soluble
66 S M -0.7736 Soluble
67 R M -1.5467 Soluble
68 A M -0.8392 Soluble
69 T M -0.5628 Soluble
70 G M -0.8118 Soluble
71 I M -0.9656 Soluble
72 P M -1.2375 Soluble
74 D M -2.3930 Soluble
75 R M -1.9724 Soluble
76 F M 0.0000 Buried
77 S M -0.9684 Soluble
78 G M 0.0000 Buried
79 S M -0.6535 Soluble
80 G M -1.0328 Soluble
83 S M -0.9885 Soluble
84 G M -1.0899 Soluble
85 T M -1.6431 Soluble
86 D M -2.0276 Soluble
87 F M 0.0000 Buried
88 T M -0.7447 Soluble
89 L M 0.0000 Buried
90 T M -0.8271 Soluble
91 I M 0.0000 Buried
92 S M -2.5233 Soluble
93 R M -3.5281 Soluble
94 L M 0.0000 Buried
95 E M -1.7627 Soluble
96 P M -1.2548 Soluble
97 E M -1.9826 Soluble
98 D M 0.0000 Buried
99 F M -0.5514 Soluble
100 A M 0.0000 Buried
101 V M -0.1469 Soluble
102 Y M 0.0000 Buried
103 Y M 0.0000 Buried
104 C M 0.0000 Buried
105 Q M 0.0000 Buried
106 Q M 0.0000 Buried
107 Y M 0.2287 Aggregation-prone
108 G M -0.2801 Soluble
109 S M -0.5393 Soluble
114 S M -0.3256 Soluble
115 T M -0.4135 Soluble
116 W M 0.0000 Buried
117 T M 0.0743 Aggregation-prone
118 F M 0.1022 Aggregation-prone
119 G M 0.0000 Buried
120 Q M -1.3794 Soluble
121 G M 0.0000 Buried
122 T M 0.0000 Buried
123 K M -0.5238 Soluble
124 V M 0.0000 Buried
125 E M 0.0000 Buried
126 I M -0.6684 Soluble
127 K M -1.2740 Soluble
128 R M -0.9248 Soluble
129 T M 0.0205 Aggregation-prone
130 V M 0.7044 Aggregation-prone
131 A M 0.1475 Aggregation-prone
132 A M -0.0721 Soluble
133 P M 0.0000 Buried
134 S M -0.1220 Soluble
135 V M 0.0000 Buried
136 F M 0.0434 Aggregation-prone
137 I M 0.0403 Aggregation-prone
138 F M 0.0000 Buried
139 P M -0.5848 Soluble
140 P M 0.0000 Buried
141 S M -1.8414 Soluble
142 D M -3.1709 Soluble
143 E M -3.0704 Soluble
144 Q M 0.0000 Buried
145 L M -2.2335 Soluble
146 K M -2.8619 Soluble
147 S M -1.8107 Soluble
148 G M -1.1236 Soluble
149 T M -0.8477 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 -0.8614 Soluble
159 F M 0.0000 Buried
160 Y M 0.0000 Buried
161 P M -1.4259 Soluble
162 R M -2.5030 Soluble
163 E M -2.9289 Soluble
164 A M -2.0696 Soluble
165 K M -1.9613 Soluble
166 V M -0.8945 Soluble
167 Q M -0.4719 Soluble
168 W M 0.0000 Buried
169 K M -0.4648 Soluble
170 V M 0.0000 Buried
171 D M -1.8053 Soluble
172 N M -1.2727 Soluble
173 A M -0.2039 Soluble
174 L M 0.7385 Aggregation-prone
175 Q M -0.3041 Soluble
176 S M -0.6492 Soluble
177 G M -1.2752 Soluble
178 N M -1.5770 Soluble
179 S M -1.5418 Soluble
180 Q M -1.7134 Soluble
181 E M -2.0322 Soluble
182 S M -0.8845 Soluble
183 V M -0.8731 Soluble
184 T M -1.1481 Soluble
185 E M -2.2070 Soluble
186 Q M -1.8420 Soluble
187 D M -2.0243 Soluble
188 S M -1.8520 Soluble
189 K M -2.4570 Soluble
190 D M -2.1300 Soluble
191 S M -1.8348 Soluble
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 -0.8289 Soluble
199 L M 0.0000 Buried
200 T M -0.5096 Soluble
201 L M -0.7891 Soluble
202 S M -0.9979 Soluble
203 K M -1.9593 Soluble
204 A M -1.8207 Soluble
205 D M -2.5124 Soluble
206 Y M 0.0000 Buried
207 E M -3.6589 Soluble
208 K M -3.6276 Soluble
209 H M -3.1608 Soluble
210 K M -3.2007 Soluble
211 V M -1.5608 Soluble
212 Y M 0.0000 Buried
213 A M -0.8291 Soluble
214 C M 0.0000 Buried
215 E M -0.6426 Soluble
216 V M 0.0000 Buried
217 T M -1.1264 Soluble
218 H M 0.0000 Buried
219 Q M -1.3691 Soluble
220 G M -0.3530 Soluble
221 L M -0.2141 Soluble
222 S M -0.4374 Soluble
223 S M -0.4266 Soluble
224 P M -0.4665 Soluble
225 V M 0.0388 Aggregation-prone
226 T M -0.4858 Soluble
227 K M -0.7783 Soluble
228 S M -0.6399 Soluble
229 F M -1.0243 Soluble
230 N M -2.2270 Soluble
231 R M -2.5665 Soluble
232 G M -1.5086 Soluble

3D Structure — colored by A4D score

Sequence - click residue to focus in viewer  |  colored by A4D score
Load structure to view sequence…
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 -0.8396 2.5767 CSV PDB
4.5 -0.878 2.5767 CSV PDB
5.0 -0.9236 2.5767 CSV PDB
5.5 -0.9666 2.5767 CSV PDB
6.0 -0.9953 2.5767 CSV PDB
6.5 -1.0001 2.5767 CSV PDB
7.0 -0.9798 2.5767 CSV PDB
7.5 -0.9425 2.5767 CSV PDB
8.0 -0.8958 2.5766 CSV PDB
8.5 -0.8432 2.5766 CSV PDB
9.0 -0.785 2.5763 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH