Omalizumab / 7shy

A4DAB191_7shy_I_J | Source PDB: 7shy | Chains: I, J | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.6204
Max Score
1.5305
Min Score
-3.0408
Total Score
-145.17
Score CDR
-0.4833
Score non-CDR
-0.6595

Calculation Parameters

Chain Sequence(s) EVQLVESGGGLVQPGGSLRLSCAVSGYSITSGYSWNWIRQAPGKGLEWVASITYDGSTNYNPSVKGRITISRDDSKNTFYLQMNSLRAEDTAVYYCARGSHYFGHWHFAVWGQGTLVTVSDIQLTQSPSSLSASVGDRVTITCRASQSVDYDGDSYMNWYQQKPGKAPKLLIYAASYLESGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSHEDPYTFGQGTKVEIKGGS input.pdb
Selected Chain(s) I (Heavy), J (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 -3.0408
Maximum Score 1.5305
Average Score -0.6204
Total Score -145.1666

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

Index Residue Chain A4D Score Classification
1 E I -2.0403 Soluble
2 V I -1.1642 Soluble
3 Q I -1.4335 Soluble
4 L I 0.0000 Buried
5 V I 0.3698 Aggregation-prone
6 E I 0.0000 Buried
7 S I -0.2906 Soluble
8 G I -0.5780 Soluble
9 G I 0.1352 Aggregation-prone
11 G I 0.5817 Aggregation-prone
12 L I 1.3647 Aggregation-prone
13 V I -0.0047 Soluble
14 Q I -1.2469 Soluble
15 P I -1.5174 Soluble
16 G I -1.4516 Soluble
17 G I -1.2126 Soluble
18 S I -1.4461 Soluble
19 L I -1.1084 Soluble
20 R I -1.5744 Soluble
21 L I 0.0000 Buried
22 S I -0.3971 Soluble
23 C I 0.0000 Buried
24 A I -0.2642 Soluble
25 V I 0.0000 Buried
26 S I -0.8994 Soluble
27 G I -1.1142 Soluble
28 Y I -0.3917 Soluble
29 S I -0.4035 Soluble
30 I I 0.0000 Buried
31 T I -0.7302 Soluble
35 S I -0.1873 Soluble
36 G I -0.0814 Soluble
37 Y I 0.1290 Aggregation-prone
38 S I 0.0000 Buried
39 W I 0.0000 Buried
40 N I 0.0000 Buried
41 W I 0.0000 Buried
42 I I 0.0000 Buried
43 R I 0.0000 Buried
44 Q I -0.6433 Soluble
45 A I -1.0541 Soluble
46 P I -0.9097 Soluble
47 G I -1.5946 Soluble
48 K I -2.3680 Soluble
49 G I -1.6193 Soluble
50 L I 0.0000 Buried
51 E I -0.9160 Soluble
52 W I 0.0000 Buried
53 V I 0.0000 Buried
54 A I 0.0000 Buried
55 S I 0.0000 Buried
56 I I 0.0000 Buried
57 T I -0.3730 Soluble
58 Y I -0.1931 Soluble
59 D I -1.5646 Soluble
63 G I -1.1362 Soluble
64 S I -0.7706 Soluble
65 T I -0.5423 Soluble
66 N I -0.9771 Soluble
67 Y I -0.8188 Soluble
68 N I 0.0000 Buried
69 P I -1.4331 Soluble
70 S I -0.9014 Soluble
71 V I 0.0000 Buried
72 K I -2.1712 Soluble
74 G I -1.6907 Soluble
75 R I -1.6935 Soluble
76 I I 0.0000 Buried
77 T I -1.0046 Soluble
78 I I 0.0000 Buried
79 S I -0.7070 Soluble
80 R I -1.4643 Soluble
81 D I -2.1953 Soluble
82 D I -2.8433 Soluble
83 S I -2.1760 Soluble
84 K I -2.6771 Soluble
85 N I -1.9908 Soluble
86 T I 0.0000 Buried
87 F I 0.0000 Buried
88 Y I -0.5750 Soluble
89 L I 0.0000 Buried
90 Q I -1.2157 Soluble
91 M I 0.0000 Buried
92 N I -2.0614 Soluble
93 S I -1.4957 Soluble
94 L I 0.0000 Buried
95 R I -2.1803 Soluble
96 A I -1.6143 Soluble
97 E I -2.1417 Soluble
98 D I 0.0000 Buried
99 T I -0.3401 Soluble
100 A I 0.0000 Buried
101 V I 0.5627 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 -0.1163 Soluble
107 G I 0.0000 Buried
108 S I -0.1418 Soluble
109 H I -0.4471 Soluble
110 Y I 0.5038 Aggregation-prone
111 F I 1.3331 Aggregation-prone
112A G I 0.2391 Aggregation-prone
112 H I -0.1531 Soluble
113 W I 0.0403 Aggregation-prone
114 H I 0.0000 Buried
115 F I 0.0000 Buried
116 A I -0.3546 Soluble
117 V I -0.1202 Soluble
118 W I -0.5145 Soluble
119 G I 0.0000 Buried
120 Q I -1.5179 Soluble
121 G I 0.0000 Buried
122 T I 0.0000 Buried
123 L I 1.5305 Aggregation-prone
124 V I 0.0000 Buried
125 T I 0.2538 Aggregation-prone
126 V I 0.0000 Buried
127 S I -0.4192 Soluble
1 D J -2.8534 Soluble
2 I J 0.0000 Buried
3 Q J -2.2146 Soluble
4 L J 0.0000 Buried
5 T J -1.2463 Soluble
6 Q J 0.0000 Buried
7 S J -0.6598 Soluble
8 P J -0.4699 Soluble
9 S J -0.8031 Soluble
10 S J -0.9326 Soluble
11 L J -0.5970 Soluble
12 S J -0.8765 Soluble
13 A J 0.0000 Buried
14 S J -0.4436 Soluble
15 V J 0.1370 Aggregation-prone
16 G J -0.8186 Soluble
17 D J -1.5965 Soluble
18 R J -2.2517 Soluble
19 V J 0.0000 Buried
20 T J -0.5954 Soluble
21 I J 0.0000 Buried
22 T J -0.8293 Soluble
23 C J 0.0000 Buried
24 R J -2.4076 Soluble
25 A J 0.0000 Buried
26 S J -1.9466 Soluble
27 Q J -2.2283 Soluble
28 S J -1.4575 Soluble
29 V J 0.0000 Buried
30 D J -0.9881 Soluble
31 Y J -0.2112 Soluble
34 D J -1.4054 Soluble
35 G J -1.2523 Soluble
36 D J -0.9839 Soluble
37 S J 0.0000 Buried
38 Y J 0.0000 Buried
39 M J 0.0000 Buried
40 N J 0.0000 Buried
41 W J 0.0000 Buried
42 Y J 0.0000 Buried
43 Q J 0.0000 Buried
44 Q J 0.0000 Buried
45 K J -1.8110 Soluble
46 P J -1.2858 Soluble
47 G J -1.6596 Soluble
48 K J -2.5577 Soluble
49 A J -1.7067 Soluble
50 P J 0.0000 Buried
51 K J -1.8733 Soluble
52 L J 0.0000 Buried
53 L J 0.0000 Buried
54 I J 0.0000 Buried
55 Y J 0.5505 Aggregation-prone
56 A J 0.0000 Buried
57 A J 0.0000 Buried
65 S J 0.2185 Aggregation-prone
66 Y J 0.9602 Aggregation-prone
67 L J 0.7241 Aggregation-prone
68 E J -0.2050 Soluble
69 S J -0.3270 Soluble
70 G J -0.5189 Soluble
71 V J -0.3869 Soluble
72 P J -0.3346 Soluble
74 S J -0.4206 Soluble
75 R J -0.7468 Soluble
76 F J 0.0000 Buried
77 S J -0.1158 Soluble
78 G J -0.0394 Soluble
79 S J -0.6073 Soluble
80 G J -1.1623 Soluble
83 S J -1.3303 Soluble
84 G J -1.3024 Soluble
85 T J -1.9603 Soluble
86 D J -2.6045 Soluble
87 F J 0.0000 Buried
88 T J -0.8089 Soluble
89 L J 0.0000 Buried
90 T J -0.5929 Soluble
91 I J 0.0000 Buried
92 S J -1.2640 Soluble
93 S J -1.1065 Soluble
94 L J 0.0000 Buried
95 Q J -0.9166 Soluble
96 P J -0.8375 Soluble
97 E J -1.9266 Soluble
98 D J 0.0000 Buried
99 F J -0.6426 Soluble
100 A J 0.0000 Buried
101 T J -0.9412 Soluble
102 Y J 0.0000 Buried
103 Y J 0.0000 Buried
104 C J 0.0000 Buried
105 Q J 0.0000 Buried
106 Q J 0.0000 Buried
107 S J 0.0000 Buried
108 H J -1.4630 Soluble
109 E J -3.0113 Soluble
114 D J -3.0408 Soluble
115 P J 0.0000 Buried
116 Y J -1.4139 Soluble
117 T J -1.3194 Soluble
118 F J 0.0000 Buried
119 G J 0.0000 Buried
120 Q J -1.7070 Soluble
121 G J 0.0000 Buried
122 T J 0.0000 Buried
123 K J -1.6012 Soluble
124 V J 0.0000 Buried
125 E J -1.0081 Soluble
126 I J -0.1395 Soluble
127 K J -1.5188 Soluble
128 G J -1.3810 Soluble
129 G J -1.0755 Soluble
130 S J -0.6833 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 -0.5643 3.5249 CSV PDB
4.5 -0.6121 3.4929 CSV PDB
5.0 -0.6663 3.4602 CSV PDB
5.5 -0.7188 3.4408 CSV PDB
6.0 -0.7605 3.448 CSV PDB
6.5 -0.7852 3.4749 CSV PDB
7.0 -0.7942 3.492 CSV PDB
7.5 -0.7935 3.4815 CSV PDB
8.0 -0.7863 3.4507 CSV PDB
8.5 -0.7718 3.4136 CSV PDB
9.0 -0.7485 3.3811 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH