Ruplizumab / 1i9r

A4DAB232_1i9r_X_Y | Source PDB: 1i9r | Chains: X, Y | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.7226
Max Score
1.991
Min Score
-4.1501
Total Score
-313.61
Score CDR
-0.4474
Score non-CDR
-0.7576

Calculation Parameters

Chain Sequence(s) QVQLVQSGAEVVKPGASVKLSCKASGYIFTSYYMYWVKQAPGQGLEWIGEINPSNGDTNFNEKFKSKATLTVDKSASTAYMELSSLRSEDTAVYYCTRSDGRNDMDSWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKDIVLTQSPATLSVSPGERATISCRASQRVSSSTYSYMHWYQQKPGQPPKLLIKYASNLESGVPARFSGSGSGTDFTLTISSVEPEDFATYYCQHSWEIPPTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR input.pdb
Selected Chain(s) X (Heavy), Y (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 -4.1501
Maximum Score 1.991
Average Score -0.7226
Total Score -313.6136

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

Index Residue Chain A4D Score Classification
1 Q X -1.4031 Soluble
2 V X -0.6075 Soluble
3 Q X -1.0820 Soluble
4 L X 0.0000 Buried
5 V X 0.6592 Aggregation-prone
6 Q X 0.0000 Buried
7 S X -0.4886 Soluble
8 G X -0.4840 Soluble
9 A X 0.0148 Aggregation-prone
11 E X -0.3217 Soluble
12 V X 0.4491 Aggregation-prone
13 V X -0.4974 Soluble
14 K X -1.9615 Soluble
15 P X -1.9609 Soluble
16 G X -1.5569 Soluble
17 A X -1.0826 Soluble
18 S X -1.3064 Soluble
19 V X 0.0000 Buried
20 K X -2.1224 Soluble
21 L X 0.0000 Buried
22 S X -0.5568 Soluble
23 C X 0.0000 Buried
24 K X -1.0636 Soluble
25 A X 0.0000 Buried
26 S X -0.4305 Soluble
27 G X -0.5119 Soluble
28 Y X 0.6796 Aggregation-prone
29 I X 1.9910 Aggregation-prone
30 F X 0.0000 Buried
35 T X -0.0259 Soluble
36 S X 0.5003 Aggregation-prone
37 Y X 0.4028 Aggregation-prone
38 Y X -0.3013 Soluble
39 M X 0.0000 Buried
40 Y X 0.0000 Buried
41 W X 0.0000 Buried
42 V X 0.0000 Buried
43 K X -0.3731 Soluble
44 Q X -0.7030 Soluble
45 A X -1.0887 Soluble
46 P X -1.1361 Soluble
47 G X -1.2893 Soluble
48 Q X -1.8379 Soluble
49 G X -1.3501 Soluble
50 L X 0.0000 Buried
51 E X -0.8250 Soluble
52 W X 0.0000 Buried
53 I X 0.0000 Buried
54 G X 0.0000 Buried
55 E X 0.0000 Buried
56 I X 0.0000 Buried
57 N X -1.3740 Soluble
58 P X 0.0000 Buried
59 S X -1.3756 Soluble
62 N X -2.3506 Soluble
63 G X -2.2084 Soluble
64 D X -2.5742 Soluble
65 T X -1.4787 Soluble
66 N X -1.3297 Soluble
67 F X -1.3811 Soluble
68 N X 0.0000 Buried
69 E X -3.2568 Soluble
70 K X -3.1276 Soluble
71 F X 0.0000 Buried
72 K X -3.0512 Soluble
74 S X -1.7688 Soluble
75 K X -1.6722 Soluble
76 A X 0.0000 Buried
77 T X -0.9336 Soluble
78 L X 0.0000 Buried
79 T X -0.7861 Soluble
80 V X -1.1637 Soluble
81 D X -1.6518 Soluble
82 K X -2.3405 Soluble
83 S X -1.2539 Soluble
84 A X -1.0942 Soluble
85 S X -1.0402 Soluble
86 T X 0.0000 Buried
87 A X 0.0000 Buried
88 Y X -0.5722 Soluble
89 M X 0.0000 Buried
90 E X -1.5710 Soluble
91 L X 0.0000 Buried
92 S X -1.1637 Soluble
93 S X -1.2911 Soluble
94 L X 0.0000 Buried
95 R X -2.9926 Soluble
96 S X -2.3632 Soluble
97 E X -2.5296 Soluble
98 D X 0.0000 Buried
99 T X -0.7653 Soluble
100 A X 0.0000 Buried
101 V X 0.3672 Aggregation-prone
102 Y X 0.0000 Buried
103 Y X 0.0000 Buried
104 C X 0.0000 Buried
105 T X 0.0000 Buried
106 R X 0.0000 Buried
107 S X 0.0000 Buried
108 D X -0.8859 Soluble
109 G X -0.9758 Soluble
110 R X -1.1380 Soluble
113 N X -0.8789 Soluble
114 D X 0.0000 Buried
115 M X 0.0000 Buried
116 D X -0.7878 Soluble
117 S X -0.6029 Soluble
118 W X -0.4011 Soluble
119 G X 0.0000 Buried
120 Q X -1.0710 Soluble
121 G X -0.4111 Soluble
122 T X 0.0000 Buried
123 L X 0.6749 Aggregation-prone
124 V X 0.0000 Buried
125 T X 0.0000 Buried
126 V X 0.0000 Buried
127 S X -1.1772 Soluble
128 S X -0.8840 Soluble
129 A X -0.5953 Soluble
130 S X -0.6898 Soluble
131 T X -0.7280 Soluble
132 K X -1.6856 Soluble
133 G X -1.5128 Soluble
134 P X 0.0000 Buried
135 S X -0.3768 Soluble
136 V X -0.4328 Soluble
137 F X 0.0000 Buried
138 P X 0.0000 Buried
139 L X 0.0000 Buried
140 A X -1.2086 Soluble
141 P X 0.0000 Buried
142 S X -1.1038 Soluble
143 S X -0.8363 Soluble
144 K X -1.3236 Soluble
145 S X 0.0000 Buried
146 T X -0.7313 Soluble
147 S X -0.7187 Soluble
148 G X -0.8271 Soluble
149 G X -0.8707 Soluble
150 T X -0.5986 Soluble
151 A X 0.0000 Buried
152 A X 0.0000 Buried
153 L X 0.0000 Buried
154 G X 0.0000 Buried
155 C X 0.0000 Buried
156 L X 0.0000 Buried
157 V X 0.0000 Buried
158 K X 0.0000 Buried
159 D X -0.6294 Soluble
160 Y X 0.0000 Buried
161 F X 0.0000 Buried
162 P X -0.5669 Soluble
163 E X -0.7646 Soluble
164 P X -0.9459 Soluble
165 V X 0.0000 Buried
166 T X -0.6781 Soluble
167 V X -0.3188 Soluble
168 S X -0.3053 Soluble
169 W X 0.0000 Buried
170 N X -0.6412 Soluble
171 S X -0.5867 Soluble
172 G X -0.5386 Soluble
173 A X -0.2241 Soluble
174 L X -0.0378 Soluble
175 T X -0.1803 Soluble
176 S X -0.2122 Soluble
177 G X -0.3661 Soluble
178 V X 0.1853 Aggregation-prone
179 H X 0.0000 Buried
180 T X 0.0788 Aggregation-prone
181 F X 0.0000 Buried
182 P X -0.2962 Soluble
183 A X 0.2940 Aggregation-prone
184 V X 0.4272 Aggregation-prone
185 L X 1.0271 Aggregation-prone
186 Q X -0.0224 Soluble
187 S X -0.2862 Soluble
188 S X -0.2785 Soluble
189 G X -0.1350 Soluble
190 L X -0.0971 Soluble
191 Y X 0.0000 Buried
192 S X 0.0559 Aggregation-prone
193 L X 0.0000 Buried
194 S X 0.0000 Buried
195 S X 0.0000 Buried
196 V X 0.0000 Buried
197 V X 0.0000 Buried
198 T X -0.1115 Soluble
199 V X 0.0000 Buried
200 P X -0.6221 Soluble
201 S X -0.6670 Soluble
202 S X -0.6055 Soluble
203 S X -0.6509 Soluble
204 L X -0.7178 Soluble
205 G X -0.9115 Soluble
206 T X -0.7283 Soluble
207 Q X -1.2490 Soluble
208 T X -1.0045 Soluble
209 Y X 0.0000 Buried
210 I X -0.8684 Soluble
211 C X 0.0000 Buried
212 N X -1.1144 Soluble
213 V X 0.0000 Buried
214 N X -1.7942 Soluble
215 H X 0.0000 Buried
216 K X -2.9437 Soluble
217 P X -1.7297 Soluble
218 S X -1.9979 Soluble
219 N X -2.6544 Soluble
220 T X -2.1372 Soluble
221 K X -2.4298 Soluble
222 V X -1.0185 Soluble
223 D X -1.7600 Soluble
224 K X -1.5422 Soluble
225 K X -1.9399 Soluble
226 V X 0.0000 Buried
227 E X -2.4002 Soluble
228 P X -1.8409 Soluble
229 K X -2.3544 Soluble
1 D Y -1.5722 Soluble
2 I Y 0.0000 Buried
3 V Y 0.7130 Aggregation-prone
4 L Y 0.0000 Buried
5 T Y -0.6195 Soluble
6 Q Y 0.0000 Buried
7 S Y -0.6715 Soluble
8 P Y -0.3659 Soluble
9 A Y -0.4407 Soluble
10 T Y -0.3931 Soluble
11 L Y -0.3228 Soluble
12 S Y -0.7569 Soluble
13 V Y 0.0000 Buried
14 S Y -1.3645 Soluble
15 P Y -1.5925 Soluble
16 G Y -1.4975 Soluble
17 E Y -1.9989 Soluble
18 R Y -2.4414 Soluble
19 A Y 0.0000 Buried
20 T Y -0.5257 Soluble
21 I Y 0.0000 Buried
22 S Y -0.7680 Soluble
23 C Y 0.0000 Buried
24 R Y -2.2793 Soluble
25 A Y 0.0000 Buried
26 S Y -1.0711 Soluble
27 Q Y -1.8939 Soluble
28 R Y -2.5906 Soluble
29 V Y 0.0000 Buried
30 S Y -0.5306 Soluble
31 S Y -0.2931 Soluble
34 S Y -0.0650 Soluble
35 T Y 0.3688 Aggregation-prone
36 Y Y 1.0397 Aggregation-prone
37 S Y 0.2217 Aggregation-prone
38 Y Y 0.1885 Aggregation-prone
39 M Y 0.0000 Buried
40 H Y 0.0000 Buried
41 W Y 0.0000 Buried
42 Y Y 0.0000 Buried
43 Q Y -0.7886 Soluble
44 Q Y -1.1171 Soluble
45 K Y -1.4560 Soluble
46 P Y -1.2120 Soluble
47 G Y -1.3232 Soluble
48 Q Y -1.8041 Soluble
49 P Y -1.2492 Soluble
50 P Y 0.0000 Buried
51 K Y -1.2875 Soluble
52 L Y 0.0000 Buried
53 L Y 0.0000 Buried
54 I Y 0.0000 Buried
55 K Y -0.3508 Soluble
56 Y Y 0.2126 Aggregation-prone
57 A Y 0.0000 Buried
65 S Y -0.4022 Soluble
66 N Y -0.5780 Soluble
67 L Y -0.0543 Soluble
68 E Y -0.5118 Soluble
69 S Y -0.5288 Soluble
70 G Y -0.5425 Soluble
71 V Y 0.0000 Buried
72 P Y -0.3016 Soluble
74 A Y -0.1531 Soluble
75 R Y -0.6731 Soluble
76 F Y 0.0000 Buried
77 S Y -0.3455 Soluble
78 G Y -0.4220 Soluble
79 S Y -0.6908 Soluble
80 G Y -0.9861 Soluble
83 S Y -1.0196 Soluble
84 G Y -1.5993 Soluble
85 T Y -2.1134 Soluble
86 D Y -2.0877 Soluble
87 F Y 0.0000 Buried
88 T Y -0.7061 Soluble
89 L Y 0.0000 Buried
90 T Y -0.5966 Soluble
91 I Y 0.0000 Buried
92 S Y -1.1907 Soluble
93 S Y -1.5631 Soluble
94 V Y 0.0000 Buried
95 E Y -1.9086 Soluble
96 P Y -1.4855 Soluble
97 E Y -2.1610 Soluble
98 D Y 0.0000 Buried
99 F Y -0.7541 Soluble
100 A Y 0.0000 Buried
101 T Y -0.6843 Soluble
102 Y Y 0.0000 Buried
103 Y Y 0.0000 Buried
104 C Y 0.0000 Buried
105 Q Y 0.0000 Buried
106 H Y 0.0000 Buried
107 S Y -0.3340 Soluble
108 W Y -0.6750 Soluble
109 E Y -1.5478 Soluble
114 I Y -0.6063 Soluble
115 P Y -0.9377 Soluble
116 P Y 0.0000 Buried
117 T Y -0.1822 Soluble
118 F Y 0.0000 Buried
119 G Y 0.0000 Buried
120 G Y -0.8538 Soluble
121 G Y -0.7107 Soluble
122 T Y 0.0000 Buried
123 K Y -1.1779 Soluble
124 L Y 0.0000 Buried
125 E Y 0.0000 Buried
126 I Y -0.7009 Soluble
127 K Y -1.5230 Soluble
128 R Y -0.9905 Soluble
129 T Y -0.0183 Soluble
130 V Y 0.7202 Aggregation-prone
131 A Y 0.0091 Aggregation-prone
132 A Y -0.0248 Soluble
133 P Y 0.0000 Buried
134 S Y -0.1542 Soluble
135 V Y 0.0000 Buried
136 F Y 0.0000 Buried
137 I Y 0.0000 Buried
138 F Y 0.0000 Buried
139 P Y -0.8804 Soluble
140 P Y -0.9863 Soluble
141 S Y 0.0000 Buried
142 D Y -2.7342 Soluble
143 E Y -2.7379 Soluble
144 Q Y 0.0000 Buried
145 L Y -2.2281 Soluble
146 K Y -2.7516 Soluble
147 S Y -1.7614 Soluble
148 G Y -1.5332 Soluble
149 T Y -1.1835 Soluble
150 A Y 0.0000 Buried
151 S Y 0.0000 Buried
152 V Y 0.0000 Buried
153 V Y 0.0000 Buried
154 C Y 0.0000 Buried
155 L Y 0.0000 Buried
156 L Y 0.0000 Buried
157 N Y 0.0000 Buried
158 N Y -1.0768 Soluble
159 F Y 0.0000 Buried
160 Y Y 0.0000 Buried
161 P Y -1.6416 Soluble
162 R Y -3.0974 Soluble
163 E Y -3.2768 Soluble
164 A Y -2.4226 Soluble
165 K Y -2.5151 Soluble
166 V Y -1.1821 Soluble
167 Q Y -0.9735 Soluble
168 W Y 0.0000 Buried
169 K Y -0.7415 Soluble
170 V Y 0.0000 Buried
171 D Y -1.8552 Soluble
172 N Y -1.5153 Soluble
173 A Y -0.3597 Soluble
174 L Y 0.2674 Aggregation-prone
175 Q Y -0.6411 Soluble
176 S Y -0.7885 Soluble
177 G Y -1.1376 Soluble
178 N Y -1.8300 Soluble
179 S Y -1.6808 Soluble
180 Q Y -1.7381 Soluble
181 E Y -2.0332 Soluble
182 S Y -0.8863 Soluble
183 V Y -0.8164 Soluble
184 T Y -1.1639 Soluble
185 E Y -2.2473 Soluble
186 Q Y -2.1118 Soluble
187 D Y -2.3048 Soluble
188 S Y -2.0208 Soluble
189 K Y -2.8544 Soluble
190 D Y -2.9640 Soluble
191 S Y -2.3037 Soluble
192 T Y 0.0000 Buried
193 Y Y 0.0000 Buried
194 S Y 0.0000 Buried
195 L Y 0.0000 Buried
196 S Y 0.0000 Buried
197 S Y 0.0000 Buried
198 T Y -0.8942 Soluble
199 L Y 0.0000 Buried
200 T Y -0.7270 Soluble
201 L Y -1.2288 Soluble
202 S Y -1.6053 Soluble
203 K Y -2.4956 Soluble
204 A Y -2.3987 Soluble
205 D Y -3.2440 Soluble
206 Y Y 0.0000 Buried
207 E Y -4.0878 Soluble
208 K Y -4.1501 Soluble
209 H Y -3.6539 Soluble
210 K Y -3.5447 Soluble
211 V Y -1.9401 Soluble
212 Y Y 0.0000 Buried
213 A Y 0.0000 Buried
214 C Y 0.0000 Buried
215 E Y -0.6856 Soluble
216 V Y 0.0000 Buried
217 T Y -1.2369 Soluble
218 H Y 0.0000 Buried
219 Q Y -1.7099 Soluble
220 G Y -0.3642 Soluble
221 L Y -0.2302 Soluble
222 S Y -0.4779 Soluble
223 S Y -0.4191 Soluble
224 P Y -0.5034 Soluble
225 V Y 0.2256 Aggregation-prone
226 T Y -0.3451 Soluble
227 K Y -0.8111 Soluble
228 S Y -0.7678 Soluble
229 F Y 0.0000 Buried
230 N Y -2.3442 Soluble
231 R Y -3.2162 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 -0.8052 2.5502 CSV PDB
4.5 -0.8474 2.5502 CSV PDB
5.0 -0.8972 2.5502 CSV PDB
5.5 -0.9435 2.5502 CSV PDB
6.0 -0.9731 2.5502 CSV PDB
6.5 -0.9755 2.5502 CSV PDB
7.0 -0.9509 2.5502 CSV PDB
7.5 -0.9091 2.5502 CSV PDB
8.0 -0.8585 2.5502 CSV PDB
8.5 -0.8021 2.5501 CSV PDB
9.0 -0.7402 2.55 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH