Omalizumab / 7shu

A4DAB191_7shu_C_D | Source PDB: 7shu | Chains: C, D | Done
95.26
Yes
10 Å
Yes
Avg A4D Score
-0.6697
Max Score
1.2697
Min Score
-2.8769
Total Score
-157.37
Score CDR
-0.5864
Score non-CDR
-0.6933

Calculation Parameters

Chain Sequence(s) EVQLVESGGGLVQPDGSLRLSCAVSGYNITSGYSWNWIRQTPGKGLEWVASVTYDGSTNYNPSVKGRITISRDGSKNTFYLQMNSLRAEDTAVYYCAKGNNYFGHWHFAVWGQGTLVTVSSGDIQLTQSPSSLSASVGDRVTITCRASKSVDSDGDSYMNWYQQKPGRAPKLLIYAASYLESGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSHEDPYTFGQGTKVEIKGG 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 -2.8769
Maximum Score 1.2697
Average Score -0.6697
Total Score -157.3689

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

Index Residue Chain A4D Score Classification
1 E C -2.0079 Soluble
2 V C -1.3602 Soluble
3 Q C -1.3905 Soluble
4 L C 0.0000 Buried
5 V C 0.4081 Aggregation-prone
6 E C 0.0000 Buried
7 S C -0.4052 Soluble
8 G C -0.6938 Soluble
9 G C -0.0914 Soluble
11 G C 0.5286 Aggregation-prone
12 L C 1.2434 Aggregation-prone
13 V C 0.0000 Buried
14 Q C -1.6759 Soluble
15 P C -2.1090 Soluble
16 D C -2.8769 Soluble
17 G C -1.9775 Soluble
18 S C -1.8025 Soluble
19 L C -1.4752 Soluble
20 R C -2.2904 Soluble
21 L C 0.0000 Buried
22 S C -0.6211 Soluble
23 C C 0.0000 Buried
24 A C -0.2441 Soluble
25 V C 0.0000 Buried
26 S C -0.8732 Soluble
27 G C -1.2099 Soluble
28 Y C -0.6540 Soluble
29 N C -1.2571 Soluble
30 I C 0.0000 Buried
31 T C -0.7967 Soluble
35 S C -0.5216 Soluble
36 G C -0.2464 Soluble
37 Y C 0.0334 Aggregation-prone
38 S C 0.0000 Buried
39 W C 0.0000 Buried
40 N C 0.0000 Buried
41 W C 0.0000 Buried
42 I C 0.0000 Buried
43 R C -0.2390 Soluble
44 Q C 0.0000 Buried
45 T C -1.0651 Soluble
46 P C -1.0200 Soluble
47 G C -1.4873 Soluble
48 K C -2.3143 Soluble
49 G C -1.5738 Soluble
50 L C 0.0000 Buried
51 E C -0.9226 Soluble
52 W C 0.0000 Buried
53 V C 0.0000 Buried
54 A C 0.0000 Buried
55 S C -0.3053 Soluble
56 V C 0.0000 Buried
57 T C -0.4496 Soluble
58 Y C -0.4547 Soluble
59 D C -1.5982 Soluble
63 G C -1.1902 Soluble
64 S C -0.8538 Soluble
65 T C -0.7268 Soluble
66 N C -1.1617 Soluble
67 Y C -1.0360 Soluble
68 N C 0.0000 Buried
69 P C -1.5498 Soluble
70 S C -1.1482 Soluble
71 V C 0.0000 Buried
72 K C -2.1904 Soluble
74 G C -1.5982 Soluble
75 R C -1.4623 Soluble
76 I C 0.0000 Buried
77 T C -1.0828 Soluble
78 I C 0.0000 Buried
79 S C -0.7877 Soluble
80 R C -1.3150 Soluble
81 D C -1.6403 Soluble
82 G C -1.5928 Soluble
83 S C -1.6143 Soluble
84 K C -2.3644 Soluble
85 N C -1.6949 Soluble
86 T C 0.0000 Buried
87 F C 0.0000 Buried
88 Y C 0.0000 Buried
89 L C 0.0000 Buried
90 Q C -1.6093 Soluble
91 M C 0.0000 Buried
92 N C -2.3970 Soluble
93 S C -2.0871 Soluble
94 L C 0.0000 Buried
95 R C -2.6302 Soluble
96 A C -1.9378 Soluble
97 E C -2.2251 Soluble
98 D C 0.0000 Buried
99 T C -0.4690 Soluble
100 A C 0.0000 Buried
101 V C 0.3289 Aggregation-prone
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 K C 0.0000 Buried
107 G C 0.0000 Buried
108 N C -0.3644 Soluble
109 N C -0.6082 Soluble
110 Y C 0.4351 Aggregation-prone
111 F C 1.2697 Aggregation-prone
112A G C 0.1662 Aggregation-prone
112 H C -0.2894 Soluble
113 W C -0.0571 Soluble
114 H C 0.0000 Buried
115 F C 0.0000 Buried
116 A C -0.1727 Soluble
117 V C -0.2025 Soluble
118 W C -0.4363 Soluble
119 G C 0.0000 Buried
120 Q C -1.4149 Soluble
121 G C -0.5334 Soluble
122 T C 0.1393 Aggregation-prone
123 L C 0.8465 Aggregation-prone
124 V C 0.0000 Buried
125 T C 0.1244 Aggregation-prone
126 V C 0.0000 Buried
127 S C -0.5341 Soluble
128 S C -0.9054 Soluble
129 G C -1.4469 Soluble
1 D D -2.8105 Soluble
2 I D 0.0000 Buried
3 Q D -2.3628 Soluble
4 L D 0.0000 Buried
5 T D -1.3300 Soluble
6 Q D 0.0000 Buried
7 S D -0.8068 Soluble
8 P D -0.5393 Soluble
9 S D -0.8316 Soluble
10 S D -0.9948 Soluble
11 L D -0.6124 Soluble
12 S D -0.9211 Soluble
13 A D -0.5529 Soluble
14 S D -0.1544 Soluble
15 V D 0.8312 Aggregation-prone
16 G D -0.5812 Soluble
17 D D -1.5677 Soluble
18 R D -2.2984 Soluble
19 V D 0.0000 Buried
20 T D -0.6550 Soluble
21 I D 0.0000 Buried
22 T D -0.7847 Soluble
23 C D 0.0000 Buried
24 R D -2.6298 Soluble
25 A D -2.0825 Soluble
26 S D -2.2285 Soluble
27 K D -2.7927 Soluble
28 S D -1.6575 Soluble
29 V D 0.0000 Buried
30 D D -1.6578 Soluble
31 S D -1.3500 Soluble
34 D D -2.0455 Soluble
35 G D -1.6950 Soluble
36 D D -1.3675 Soluble
37 S D 0.0000 Buried
38 Y D 0.0000 Buried
39 M D 0.0000 Buried
40 N 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 -1.7218 Soluble
46 P D -1.3491 Soluble
47 G D -1.7782 Soluble
48 R D -2.7056 Soluble
49 A D -1.6606 Soluble
50 P D 0.0000 Buried
51 K D -1.4898 Soluble
52 L D 0.0000 Buried
53 L D 0.0000 Buried
54 I D 0.0000 Buried
55 Y D 0.4460 Aggregation-prone
56 A D 0.0000 Buried
57 A D 0.0000 Buried
65 S D 0.0625 Aggregation-prone
66 Y D 0.7476 Aggregation-prone
67 L D 0.6096 Aggregation-prone
68 E D -0.1939 Soluble
69 S D -0.3408 Soluble
70 G D -0.5122 Soluble
71 V D -0.1212 Soluble
72 P D -0.3230 Soluble
74 S D -0.3589 Soluble
75 R D -0.7794 Soluble
76 F D 0.0000 Buried
77 S D -0.2000 Soluble
78 G D -0.1171 Soluble
79 S D -0.5804 Soluble
80 G D -1.0215 Soluble
83 S D -1.1704 Soluble
84 G D -1.4346 Soluble
85 T D -1.8188 Soluble
86 D D -1.9677 Soluble
87 F D 0.0000 Buried
88 T D -0.7231 Soluble
89 L D 0.0000 Buried
90 T D -0.6152 Soluble
91 I D 0.0000 Buried
92 S D -1.2942 Soluble
93 S D -1.1077 Soluble
94 L D 0.0000 Buried
95 Q D -0.8781 Soluble
96 P D -0.3294 Soluble
97 E D -1.2494 Soluble
98 D D 0.0000 Buried
99 F D -0.4377 Soluble
100 A D 0.0000 Buried
101 T D -1.0554 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 S D 0.0000 Buried
108 H D -1.2582 Soluble
109 E D -2.1081 Soluble
114 D D -2.5565 Soluble
115 P D 0.0000 Buried
116 Y D -1.1578 Soluble
117 T D -1.1575 Soluble
118 F D 0.0000 Buried
119 G D 0.0000 Buried
120 Q D -1.5704 Soluble
121 G D 0.0000 Buried
122 T D 0.0000 Buried
123 K D -1.9092 Soluble
124 V D 0.0000 Buried
125 E D -1.2502 Soluble
126 I D 0.6066 Aggregation-prone
127 K D -1.2027 Soluble
128 G D -1.2025 Soluble
129 G D -0.8365 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
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 -0.6286 4.0469 CSV PDB
4.5 -0.6718 4.0102 CSV PDB
5.0 -0.7217 3.966 CSV PDB
5.5 -0.7715 3.9205 CSV PDB
6.0 -0.8133 3.8777 CSV PDB
6.5 -0.8409 3.8374 CSV PDB
7.0 -0.8533 3.7956 CSV PDB
7.5 -0.8543 3.7502 CSV PDB
8.0 -0.8473 3.703 CSV PDB
8.5 -0.8325 3.6581 CSV PDB
9.0 -0.8089 3.6211 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH