Certolizumab / 5wux

A4DAB062_5wux_C_D | Source PDB: 5wux | Chains: C, D | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.6064
Max Score
2.2162
Min Score
-3.5285
Total Score
-244.36
Score CDR
-0.1213
Score non-CDR
-0.6673

Calculation Parameters

Chain Sequence(s) EVQLVESGGGLVQPGGSLRLSCAASGYVFTDYGMNWVRQAPGKGLEWMGWINTYIGEPIYADSVKGRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCARGYRSYAMDYWGQGTLVTVSSASTKGPSVFPLAPALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSTYICNVNHKPSNTKVDKKVDIQMTQSPSSLSASVGDRVTITCKASQNVGTNVAWYQQKPGKAPKALIYSASFLYSGVPYRFSGSGSGTDFTLTISSLQPEDFATYYCQQYNIYPLTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVLQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKS input.pdb
Selected Chain(s) C (Heavy), D (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 -3.5285
Maximum Score 2.2162
Average Score -0.6064
Total Score -244.3639

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

Index Residue Chain A4D Score Classification
1 E C -2.0962 Soluble
2 V C -1.0386 Soluble
3 Q C -1.4067 Soluble
4 L C 0.0000 Buried
5 V C 0.2016 Aggregation-prone
6 E C 0.0000 Buried
7 S C -0.5785 Soluble
8 G C -0.9146 Soluble
9 G C -0.7415 Soluble
11 G C -0.4654 Soluble
12 L C -0.1418 Soluble
13 V C 0.0000 Buried
14 Q C -1.6407 Soluble
15 P C -1.9521 Soluble
16 G C -1.6293 Soluble
17 G C -1.2655 Soluble
18 S C -1.2038 Soluble
19 L C -1.1706 Soluble
20 R C -2.0734 Soluble
21 L C 0.0000 Buried
22 S C -0.5058 Soluble
23 C C 0.0000 Buried
24 A C -0.2930 Soluble
25 A C -0.2020 Soluble
26 S C -0.5855 Soluble
27 G C -0.7183 Soluble
28 Y C 0.1376 Aggregation-prone
29 V C 1.2166 Aggregation-prone
30 F C 0.0000 Buried
35 T C 0.3667 Aggregation-prone
36 D C -0.7199 Soluble
37 Y C -0.0436 Soluble
38 G C 0.0000 Buried
39 M C 0.0000 Buried
40 N C 0.0000 Buried
41 W C 0.0000 Buried
42 V C 0.0000 Buried
43 R C -0.6497 Soluble
44 Q C -0.9606 Soluble
45 A C -1.3120 Soluble
46 P C -1.2047 Soluble
47 G C -1.4586 Soluble
48 K C -2.4240 Soluble
49 G C -1.7891 Soluble
50 L C 0.0000 Buried
51 E C -1.3724 Soluble
52 W C 0.0000 Buried
53 M C 0.0000 Buried
54 G C 0.0000 Buried
55 W C 0.0000 Buried
56 I C 0.0000 Buried
57 N C -0.1666 Soluble
58 T C 0.0000 Buried
59 Y C 1.6168 Aggregation-prone
62 I C 2.0186 Aggregation-prone
63 G C 0.3922 Aggregation-prone
64 E C -0.7301 Soluble
65 P C -0.3878 Soluble
66 I C -0.1482 Soluble
67 Y C -0.4091 Soluble
68 A C -1.4222 Soluble
69 D C -2.6460 Soluble
70 S C -1.7920 Soluble
71 V C 0.0000 Buried
72 K C -2.6032 Soluble
74 G C -1.7469 Soluble
75 R C -1.3662 Soluble
76 F C 0.0000 Buried
77 T C -0.8791 Soluble
78 F C 0.0000 Buried
79 S C -0.5507 Soluble
80 L C -0.2581 Soluble
81 D C -0.9540 Soluble
82 T C -0.7206 Soluble
83 S C -1.1739 Soluble
84 K C -1.9373 Soluble
85 S C -0.7567 Soluble
86 T C 0.0000 Buried
87 A C 0.0000 Buried
88 Y C 0.0000 Buried
89 L C 0.0000 Buried
90 Q C -1.5359 Soluble
91 M C 0.0000 Buried
92 N C -1.5972 Soluble
93 S C -1.4429 Soluble
94 L C 0.0000 Buried
95 R C -2.8700 Soluble
96 A C -1.9985 Soluble
97 E C -2.4339 Soluble
98 D C 0.0000 Buried
99 T C -0.8903 Soluble
100 A C 0.0000 Buried
101 V C -0.1444 Soluble
102 Y C 0.0000 Buried
103 Y C 0.0000 Buried
104 C C 0.0000 Buried
105 A C 0.0000 Buried
106 R C 0.0000 Buried
107 G C 0.0000 Buried
108 Y C -0.0236 Soluble
109 R C -1.0184 Soluble
110 S C -0.2126 Soluble
113 Y C 0.2301 Aggregation-prone
114 A C 0.0000 Buried
115 M C 0.0000 Buried
116 D C -0.2337 Soluble
117 Y C -0.3700 Soluble
118 W C 0.0000 Buried
119 G C 0.0000 Buried
120 Q C -1.5256 Soluble
121 G C -0.8130 Soluble
122 T C -0.2311 Soluble
123 L C 0.0397 Aggregation-prone
124 V C 0.0000 Buried
125 T C -0.6002 Soluble
126 V C 0.0000 Buried
127 S C -1.0648 Soluble
128 S C -0.6511 Soluble
129 A C -0.4231 Soluble
130 S C -0.5844 Soluble
131 T C -0.7882 Soluble
132 K C -1.2516 Soluble
133 G C -1.3769 Soluble
134 P C -0.5901 Soluble
135 S C -0.2137 Soluble
136 V C 0.0000 Buried
137 F C -0.5033 Soluble
138 P C -0.3816 Soluble
139 L C 0.0000 Buried
140 A C 0.2606 Aggregation-prone
141 P C -0.0081 Soluble
142 A C 0.1415 Aggregation-prone
143 L C 0.0000 Buried
144 G C 0.0000 Buried
145 C C 0.0000 Buried
146 L C 0.0000 Buried
147 V C 0.0000 Buried
148 K C 0.0000 Buried
149 D C -0.3403 Soluble
150 Y C 0.0000 Buried
151 F C -0.2816 Soluble
152 P C 0.0000 Buried
153 E C -0.6804 Soluble
154 P C -0.8531 Soluble
155 V C -0.6584 Soluble
156 T C -0.6306 Soluble
157 V C -0.3240 Soluble
158 S C -0.4713 Soluble
159 W C 0.0000 Buried
160 N C -0.6925 Soluble
161 S C -0.6399 Soluble
162 G C -0.4947 Soluble
163 A C -0.1513 Soluble
164 L C 0.1518 Aggregation-prone
165 T C -0.1075 Soluble
166 S C -0.1380 Soluble
167 G C -0.1553 Soluble
168 V C 0.1792 Aggregation-prone
169 H C -0.3797 Soluble
170 T C -0.1513 Soluble
171 F C 0.0000 Buried
172 P C -0.2697 Soluble
173 A C 0.1379 Aggregation-prone
174 V C 0.3650 Aggregation-prone
175 L C 0.7603 Aggregation-prone
176 Q C 0.0271 Aggregation-prone
177 S C -0.2640 Soluble
178 S C -0.2828 Soluble
179 G C -0.0185 Soluble
180 L C 0.1076 Aggregation-prone
181 Y C 0.3378 Aggregation-prone
182 S C 0.0000 Buried
183 L C 0.0000 Buried
184 S C 0.0000 Buried
185 S C 0.0000 Buried
186 V C 0.0000 Buried
187 V C 0.0000 Buried
188 T C -0.0033 Soluble
189 V C 0.0984 Aggregation-prone
190 P C -0.3229 Soluble
191 S C -0.4361 Soluble
192 S C -0.4482 Soluble
193 S C -0.3548 Soluble
194 T C -0.0138 Soluble
195 Y C -0.0436 Soluble
196 I C -0.6217 Soluble
197 C C 0.0000 Buried
198 N C -1.5593 Soluble
199 V C 0.0000 Buried
200 N C -2.4437 Soluble
201 H C 0.0000 Buried
202 K C -2.9143 Soluble
203 P C -1.6994 Soluble
204 S C -1.8439 Soluble
205 N C -2.5608 Soluble
206 T C -2.3541 Soluble
207 K C -2.8814 Soluble
208 V C -1.9799 Soluble
209 D C -2.5466 Soluble
210 K C -1.5993 Soluble
211 K C -1.4945 Soluble
212 V C 0.3002 Aggregation-prone
1 D D -2.1610 Soluble
2 I D 0.0000 Buried
3 Q D -2.2417 Soluble
4 M D 0.0000 Buried
5 T D -1.2739 Soluble
6 Q D 0.0000 Buried
7 S D -0.5512 Soluble
8 P D -0.3510 Soluble
9 S D -0.6917 Soluble
10 S D -0.7110 Soluble
11 L D -0.4954 Soluble
12 S D -0.9904 Soluble
13 A D -1.0773 Soluble
14 S D -0.9799 Soluble
15 V D 0.0197 Aggregation-prone
16 G D -0.7025 Soluble
17 D D -1.6747 Soluble
18 R D -2.2089 Soluble
19 V D 0.0000 Buried
20 T D -0.6061 Soluble
21 I D 0.0000 Buried
22 T D -0.7953 Soluble
23 C D 0.0000 Buried
24 K D -2.3399 Soluble
25 A D 0.0000 Buried
26 S D -2.1856 Soluble
27 Q D -2.7886 Soluble
28 N D -2.5575 Soluble
29 V D 0.0000 Buried
36 G D -1.3762 Soluble
37 T D -0.7648 Soluble
38 N D -0.6192 Soluble
39 V D 0.0000 Buried
40 A D 0.0000 Buried
41 W D 0.0000 Buried
42 Y D 0.0000 Buried
43 Q D 0.0000 Buried
44 Q D 0.0000 Buried
45 K D -1.5528 Soluble
46 P D -1.3715 Soluble
47 G D -1.7070 Soluble
48 K D -2.5388 Soluble
49 A D -1.7091 Soluble
50 P D 0.0000 Buried
51 K D -1.8740 Soluble
52 A D -0.6936 Soluble
53 L D 0.0000 Buried
54 I D 0.0000 Buried
55 Y D 1.0261 Aggregation-prone
56 S D 0.4573 Aggregation-prone
57 A D 0.0000 Buried
65 S D 0.7389 Aggregation-prone
66 F D 2.2162 Aggregation-prone
67 L D 1.8095 Aggregation-prone
68 Y D 0.7483 Aggregation-prone
69 S D 0.2815 Aggregation-prone
70 G D -0.1424 Soluble
71 V D 0.1331 Aggregation-prone
72 P D 0.4964 Aggregation-prone
74 Y D 1.1643 Aggregation-prone
75 R D 0.0172 Aggregation-prone
76 F D 0.0000 Buried
77 S D 0.3847 Aggregation-prone
78 G D 0.0000 Buried
79 S D -0.4249 Soluble
80 G D -1.1715 Soluble
83 S D -1.2917 Soluble
84 G D -1.7671 Soluble
85 T D -2.2263 Soluble
86 D D -2.7220 Soluble
87 F D 0.0000 Buried
88 T D -0.7733 Soluble
89 L D 0.0000 Buried
90 T D -0.6062 Soluble
91 I D 0.0000 Buried
92 S D -1.1269 Soluble
93 S D -0.8842 Soluble
94 L D 0.0000 Buried
95 Q D -0.5920 Soluble
96 P D -1.3677 Soluble
97 E D -1.3293 Soluble
98 D D 0.0000 Buried
99 F D 0.0000 Buried
100 A D 0.0000 Buried
101 T D -0.6359 Soluble
102 Y D 0.0000 Buried
103 Y D 0.0000 Buried
104 C D 0.0000 Buried
105 Q D 0.0000 Buried
106 Q D 0.0000 Buried
107 Y D 0.0000 Buried
108 N D -0.2532 Soluble
109 I D 0.9602 Aggregation-prone
114 Y D 0.4444 Aggregation-prone
115 P D -0.2567 Soluble
116 L D 0.0000 Buried
117 T D -0.7955 Soluble
118 F D 0.0000 Buried
119 G D 0.0000 Buried
120 Q D -1.8749 Soluble
121 G D 0.0000 Buried
122 T D 0.0000 Buried
123 K D -1.0420 Soluble
124 V D 0.0000 Buried
125 E D -1.5799 Soluble
126 I D 0.0000 Buried
127 K D -1.7276 Soluble
128 R D -0.9588 Soluble
129 T D -0.0292 Soluble
130 V D 0.7528 Aggregation-prone
131 A D 0.3114 Aggregation-prone
132 A D 0.0578 Aggregation-prone
133 P D 0.0000 Buried
134 S D -0.0942 Soluble
135 V D 0.0000 Buried
136 F D 0.5019 Aggregation-prone
137 I D 0.3213 Aggregation-prone
138 F D 0.0000 Buried
139 P D -0.4679 Soluble
140 P D -0.7268 Soluble
141 S D -1.6257 Soluble
142 D D -2.9383 Soluble
143 E D -2.9879 Soluble
144 Q D 0.0000 Buried
145 L D -2.1861 Soluble
146 K D -2.8698 Soluble
147 S D -1.8437 Soluble
148 G D -1.2958 Soluble
149 T D -0.7960 Soluble
150 A D 0.0000 Buried
151 S D 0.0000 Buried
152 V D 0.0000 Buried
153 V D 0.0000 Buried
154 C D 0.0000 Buried
155 L D 0.0000 Buried
156 L D 0.0000 Buried
157 N D 0.0000 Buried
158 N D -0.7268 Soluble
159 F D 0.0000 Buried
160 Y D 0.0000 Buried
161 P D -1.6218 Soluble
162 R D -2.8183 Soluble
163 E D -3.1155 Soluble
164 A D -2.2190 Soluble
165 K D -2.2759 Soluble
166 V D -1.2371 Soluble
167 L D 0.7042 Aggregation-prone
168 Q D -0.7027 Soluble
169 S D -0.7807 Soluble
170 G D -0.9547 Soluble
171 N D -0.9905 Soluble
172 S D -1.1765 Soluble
173 Q D -1.4257 Soluble
174 E D -1.7613 Soluble
175 S D -0.7997 Soluble
176 V D -0.4959 Soluble
177 T D -0.6865 Soluble
178 E D -1.9400 Soluble
179 Q D 0.0000 Buried
180 D D -1.9086 Soluble
181 S D -1.9452 Soluble
182 K D -2.5403 Soluble
183 D D -2.0897 Soluble
184 S D 0.0000 Buried
185 T D 0.0000 Buried
186 Y D -1.1684 Soluble
187 S D 0.0000 Buried
188 L D 0.0000 Buried
189 S D 0.0000 Buried
190 S D 0.0000 Buried
191 T D -0.5411 Soluble
192 L D -0.4106 Soluble
193 T D -0.1994 Soluble
194 L D -0.3019 Soluble
195 S D -1.3334 Soluble
196 K D -2.2966 Soluble
197 A D -1.9445 Soluble
198 D D -2.4291 Soluble
199 Y D -2.2789 Soluble
200 E D -3.3394 Soluble
201 K D -3.5285 Soluble
202 H D -2.7023 Soluble
203 K D -1.8726 Soluble
204 V D 0.3856 Aggregation-prone
205 Y D 0.2557 Aggregation-prone
206 A D -0.0987 Soluble
207 C D 0.0000 Buried
208 E D -1.6344 Soluble
209 V D 0.0000 Buried
210 T D -1.3346 Soluble
211 H D 0.0000 Buried
212 Q D -1.6967 Soluble
213 G D -0.2987 Soluble
214 L D -0.2462 Soluble
215 S D -0.3493 Soluble
216 S D -0.4038 Soluble
217 P D -0.7785 Soluble
218 V D -0.2919 Soluble
219 T D -0.7531 Soluble
220 K D -0.9243 Soluble
221 S D -0.1771 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 -0.6024 3.7998 CSV PDB
4.5 -0.6463 3.7998 CSV PDB
5.0 -0.6985 3.7998 CSV PDB
5.5 -0.7482 3.7998 CSV PDB
6.0 -0.7825 3.7998 CSV PDB
6.5 -0.7914 3.7998 CSV PDB
7.0 -0.7753 3.7998 CSV PDB
7.5 -0.7436 3.7997 CSV PDB
8.0 -0.7042 3.7996 CSV PDB
8.5 -0.6596 3.7994 CSV PDB
9.0 -0.6096 3.7986 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH