Omalizumab / 7shu

A4DAB191_7shu_E_F | Source PDB: 7shu | Chains: E, F | Done
95.26
Yes
10 Å
Yes
Avg A4D Score
-0.6466
Max Score
1.26
Min Score
-3.2145
Total Score
-148.72
Score CDR
-0.6211
Score non-CDR
-0.6541

Calculation Parameters

Chain Sequence(s) EVQLVESGGGLVQPDGSLRLSCAVSGYNITSGYSWNWIRQTPGKGLEWVASVTYDGSTNYNPSVKGRITISRDGSKNTFYLQMNSLRAEDTAVYYCAKGNNYFGHWHFAVWGQGTLVTVSDIQLTQSPSSLSASVGDRVTITCRASKSVDSDGDSYMNWYQQKPGRAPKLLIYAASYLESGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSHEDPYTFGQGTKVEI input.pdb
Selected Chain(s) E (Heavy), F (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 -3.2145
Maximum Score 1.26
Average Score -0.6466
Total Score -148.7183

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

Index Residue Chain A4D Score Classification
1 E E -2.0861 Soluble
2 V E -1.4457 Soluble
3 Q E -1.4870 Soluble
4 L E 0.0000 Buried
5 V E 0.3801 Aggregation-prone
6 E E 0.0000 Buried
7 S E -0.4139 Soluble
8 G E -0.7114 Soluble
9 G E -0.0725 Soluble
11 G E 0.7044 Aggregation-prone
12 L E 1.2600 Aggregation-prone
13 V E 0.0000 Buried
14 Q E -1.7867 Soluble
15 P E -2.4237 Soluble
16 D E -2.7950 Soluble
17 G E -1.8234 Soluble
18 S E -1.5452 Soluble
19 L E -1.3706 Soluble
20 R E -2.2881 Soluble
21 L E 0.0000 Buried
22 S E -0.6046 Soluble
23 C E 0.0000 Buried
24 A E -0.1850 Soluble
25 V E 0.0000 Buried
26 S E -1.0460 Soluble
27 G E -1.4201 Soluble
28 Y E -0.8876 Soluble
29 N E -1.1430 Soluble
30 I E 0.0000 Buried
31 T E -0.6916 Soluble
35 S E -0.4395 Soluble
36 G E -0.1633 Soluble
37 Y E 0.1342 Aggregation-prone
38 S E 0.0000 Buried
39 W E 0.0000 Buried
40 N E 0.0000 Buried
41 W E 0.0000 Buried
42 I E 0.0000 Buried
43 R E 0.0000 Buried
44 Q E -0.6125 Soluble
45 T E -1.1014 Soluble
46 P E -0.9272 Soluble
47 G E -1.4838 Soluble
48 K E -2.3565 Soluble
49 G E -1.5734 Soluble
50 L E 0.0000 Buried
51 E E -0.8413 Soluble
52 W E 0.0000 Buried
53 V E 0.0000 Buried
54 A E 0.0000 Buried
55 S E 0.0000 Buried
56 V E 0.0000 Buried
57 T E -0.3973 Soluble
58 Y E -0.3179 Soluble
59 D E -1.5497 Soluble
63 G E -1.2657 Soluble
64 S E -0.8870 Soluble
65 T E -0.7172 Soluble
66 N E -1.0547 Soluble
67 Y E -0.9306 Soluble
68 N E 0.0000 Buried
69 P E -1.4424 Soluble
70 S E -0.8869 Soluble
71 V E 0.0000 Buried
72 K E -1.9942 Soluble
74 G E -1.4875 Soluble
75 R E -1.4102 Soluble
76 I E 0.0000 Buried
77 T E -1.0506 Soluble
78 I E 0.0000 Buried
79 S E -0.7710 Soluble
80 R E -1.2340 Soluble
81 D E -1.4573 Soluble
82 G E -1.4025 Soluble
83 S E -1.5078 Soluble
84 K E -2.2639 Soluble
85 N E -1.6763 Soluble
86 T E 0.0000 Buried
87 F E 0.0000 Buried
88 Y E -0.8578 Soluble
89 L E 0.0000 Buried
90 Q E -1.7093 Soluble
91 M E 0.0000 Buried
92 N E -1.8194 Soluble
93 S E -1.9781 Soluble
94 L E 0.0000 Buried
95 R E -3.2145 Soluble
96 A E -1.9620 Soluble
97 E E -2.4375 Soluble
98 D E 0.0000 Buried
99 T E -0.6249 Soluble
100 A E 0.0000 Buried
101 V E 0.4632 Aggregation-prone
102 Y E 0.0000 Buried
103 Y E 0.0000 Buried
104 C E 0.0000 Buried
105 A E 0.0000 Buried
106 K E 0.0000 Buried
107 G E 0.0000 Buried
108 N E -0.3926 Soluble
109 N E -0.7627 Soluble
110 Y E 0.3308 Aggregation-prone
111 F E 1.1932 Aggregation-prone
112A G E 0.1031 Aggregation-prone
112 H E -0.4903 Soluble
113 W E -0.1331 Soluble
114 H E 0.0000 Buried
115 F E 0.0000 Buried
116 A E -0.2862 Soluble
117 V E -0.2788 Soluble
118 W E 0.0000 Buried
119 G E 0.0000 Buried
120 Q E -1.5770 Soluble
121 G E -0.5085 Soluble
122 T E 0.2548 Aggregation-prone
123 L E 1.1922 Aggregation-prone
124 V E 0.0000 Buried
125 T E 0.1263 Aggregation-prone
126 V E 0.0000 Buried
127 S E -0.6519 Soluble
1 D F -2.9886 Soluble
2 I F 0.0000 Buried
3 Q F -2.2670 Soluble
4 L F 0.0000 Buried
5 T F -1.0982 Soluble
6 Q F 0.0000 Buried
7 S F -0.7320 Soluble
8 P F -0.5290 Soluble
9 S F -0.8273 Soluble
10 S F -1.0765 Soluble
11 L F -0.5470 Soluble
12 S F -0.5194 Soluble
13 A F -0.1142 Soluble
14 S F 0.1519 Aggregation-prone
15 V F 0.7009 Aggregation-prone
16 G F -0.6870 Soluble
17 D F -1.5615 Soluble
18 R F -2.3730 Soluble
19 V F 0.0000 Buried
20 T F -0.6530 Soluble
21 I F 0.0000 Buried
22 T F -0.6812 Soluble
23 C F 0.0000 Buried
24 R F -2.0279 Soluble
25 A F -1.7609 Soluble
26 S F -2.0163 Soluble
27 K F -2.7183 Soluble
28 S F -1.6107 Soluble
29 V F 0.0000 Buried
30 D F -1.7696 Soluble
31 S F -1.6180 Soluble
34 D F -2.0776 Soluble
35 G F -1.6988 Soluble
36 D F -1.2235 Soluble
37 S F 0.0000 Buried
38 Y F 0.0000 Buried
39 M F 0.0000 Buried
40 N F 0.0000 Buried
41 W F 0.0000 Buried
42 Y F 0.0000 Buried
43 Q F 0.0000 Buried
44 Q F 0.0000 Buried
45 K F -1.4955 Soluble
46 P F -1.0861 Soluble
47 G F -1.7147 Soluble
48 R F -2.6475 Soluble
49 A F -1.6587 Soluble
50 P F 0.0000 Buried
51 K F -1.3312 Soluble
52 L F 0.0000 Buried
53 L F 0.0000 Buried
54 I F 0.0000 Buried
55 Y F 0.5245 Aggregation-prone
56 A F 0.0000 Buried
57 A F 0.0000 Buried
65 S F 0.1952 Aggregation-prone
66 Y F 0.9695 Aggregation-prone
67 L F 0.6022 Aggregation-prone
68 E F -0.2124 Soluble
69 S F -0.3663 Soluble
70 G F -0.5691 Soluble
71 V F -0.3987 Soluble
72 P F -0.3855 Soluble
74 S F -0.4087 Soluble
75 R F -0.8053 Soluble
76 F F 0.0000 Buried
77 S F -0.1453 Soluble
78 G F -0.0488 Soluble
79 S F -0.5441 Soluble
80 G F -1.0625 Soluble
83 S F -1.1956 Soluble
84 G F -1.3669 Soluble
85 T F -1.6520 Soluble
86 D F -1.6924 Soluble
87 F F 0.0000 Buried
88 T F -0.6647 Soluble
89 L F 0.0000 Buried
90 T F -0.5825 Soluble
91 I F 0.0000 Buried
92 S F -1.2385 Soluble
93 S F -1.2090 Soluble
94 L F 0.0000 Buried
95 Q F -0.8123 Soluble
96 P F -0.6333 Soluble
97 E F -1.4799 Soluble
98 D F 0.0000 Buried
99 F F -0.0706 Soluble
100 A F 0.0000 Buried
101 T F -0.9145 Soluble
102 Y F 0.0000 Buried
103 Y F 0.0000 Buried
104 C F 0.0000 Buried
105 Q F 0.0000 Buried
106 Q F 0.0000 Buried
107 S F 0.0000 Buried
108 H F -1.8415 Soluble
109 E F -3.1003 Soluble
114 D F -3.0535 Soluble
115 P F 0.0000 Buried
116 Y F 0.0000 Buried
117 T F -1.3176 Soluble
118 F F -0.4097 Soluble
119 G F 0.0000 Buried
120 Q F -1.5663 Soluble
121 G F 0.0000 Buried
122 T F 0.0000 Buried
123 K F -1.6392 Soluble
124 V F 0.0000 Buried
125 E F -1.0489 Soluble
126 I F 0.6567 Aggregation-prone

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
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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 -0.5775 3.994 CSV PDB
4.5 -0.625 3.9459 CSV PDB
5.0 -0.6811 3.8935 CSV PDB
5.5 -0.7377 3.8413 CSV PDB
6.0 -0.7867 3.7922 CSV PDB
6.5 -0.8213 3.7465 CSV PDB
7.0 -0.84 3.7003 CSV PDB
7.5 -0.8471 3.6515 CSV PDB
8.0 -0.8466 3.6027 CSV PDB
8.5 -0.8393 3.5607 CSV PDB
9.0 -0.8248 3.5318 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH