Omalizumab / 7shz

A4DAB191_7shz_I_J | Source PDB: 7shz | Chains: I, J | Done
96.12
Yes
10 Å
Yes
Avg A4D Score
-0.6704
Max Score
1.578
Min Score
-2.9235
Total Score
-154.2
Score CDR
-0.6179
Score non-CDR
-0.6858

Calculation Parameters

Chain Sequence(s) EVQLVESGGGLVQPGGSLRLSCAVSGYSITSGYSWNWIRQAPGKGLEWVASIKYSGETKYNPSVKGRITISRDDSKNTFYLQMNSLRAEDTAVYYCARGSHYFGHWHFAVWGQGTLVTVDIQLTQSPSSLSASVGDRVTITCRASKPVDGEGDSYLNWYQQKPGKAPKLLIYAASYLESGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSHEDPYTFGQGTKVEIK 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 -2.9235
Maximum Score 1.578
Average Score -0.6704
Total Score -154.2029

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

Index Residue Chain A4D Score Classification
1 E I -2.1262 Soluble
2 V I 0.0000 Buried
3 Q I -1.3854 Soluble
4 L I 0.0000 Buried
5 V I 1.0980 Aggregation-prone
6 E I 0.4432 Aggregation-prone
7 S I -0.0537 Soluble
8 G I -0.5559 Soluble
9 G I 0.0771 Aggregation-prone
11 G I 0.7186 Aggregation-prone
12 L I 1.4146 Aggregation-prone
13 V I 0.0000 Buried
14 Q I -1.2682 Soluble
15 P I -1.6690 Soluble
16 G I -1.5623 Soluble
17 G I -1.2680 Soluble
18 S I -1.6258 Soluble
19 L I -1.2514 Soluble
20 R I -2.1954 Soluble
21 L I 0.0000 Buried
22 S I -0.4766 Soluble
23 C I 0.0000 Buried
24 A I -0.0348 Soluble
25 V I 0.0000 Buried
26 S I -0.9259 Soluble
27 G I -1.1455 Soluble
28 Y I -0.4593 Soluble
29 S I -0.5081 Soluble
30 I I 0.0000 Buried
31 T I -0.4864 Soluble
35 S I 0.0108 Aggregation-prone
36 G I 0.0000 Buried
37 Y I 0.2152 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 -0.6357 Soluble
45 A I -1.1395 Soluble
46 P I -0.8986 Soluble
47 G I -1.5597 Soluble
48 K I -2.3599 Soluble
49 G I -1.6095 Soluble
50 L I 0.0000 Buried
51 E I -0.7792 Soluble
52 W I 0.0000 Buried
53 V I 0.0000 Buried
54 A I 0.0000 Buried
55 S I -0.9151 Soluble
56 I I 0.0000 Buried
57 K I -1.0466 Soluble
58 Y I 0.0536 Aggregation-prone
59 S I -0.5857 Soluble
63 G I -1.1904 Soluble
64 E I -2.3107 Soluble
65 T I -1.7629 Soluble
66 K I -2.4775 Soluble
67 Y I -1.4216 Soluble
68 N I 0.0000 Buried
69 P I -1.6243 Soluble
70 S I -0.9444 Soluble
71 V I 0.0000 Buried
72 K I -2.3327 Soluble
74 G I -1.6468 Soluble
75 R I -1.6083 Soluble
76 I I 0.0000 Buried
77 T I -1.1344 Soluble
78 I I 0.0000 Buried
79 S I -0.6843 Soluble
80 R I -1.5382 Soluble
81 D I -2.1729 Soluble
82 D I -2.8664 Soluble
83 S I -2.1813 Soluble
84 K I -2.6836 Soluble
85 N I -2.0203 Soluble
86 T I 0.0000 Buried
87 F I 0.0000 Buried
88 Y I -0.7474 Soluble
89 L I 0.0000 Buried
90 Q I -1.5070 Soluble
91 M I 0.0000 Buried
92 N I -1.9431 Soluble
93 S I -1.5143 Soluble
94 L I 0.0000 Buried
95 R I -2.6540 Soluble
96 A I -1.7498 Soluble
97 E I -2.2983 Soluble
98 D I 0.0000 Buried
99 T I -0.4462 Soluble
100 A I 0.0000 Buried
101 V I 0.5610 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 -0.2609 Soluble
107 G I 0.0000 Buried
108 S I -0.3107 Soluble
109 H I -0.4651 Soluble
110 Y I 0.5117 Aggregation-prone
111 F I 1.2865 Aggregation-prone
112A G I 0.2371 Aggregation-prone
112 H I -0.1106 Soluble
113 W I -0.0271 Soluble
114 H I 0.0000 Buried
115 F I 0.0000 Buried
116 A I -0.2421 Soluble
117 V I -0.3986 Soluble
118 W I -0.4639 Soluble
119 G I 0.0000 Buried
120 Q I -1.5144 Soluble
121 G I -0.3744 Soluble
122 T I 0.4919 Aggregation-prone
123 L I 1.5780 Aggregation-prone
124 V I 0.0000 Buried
125 T I 0.4491 Aggregation-prone
126 V I -0.4659 Soluble
1 D J -2.9235 Soluble
2 I J 0.0000 Buried
3 Q J -2.3113 Soluble
4 L J 0.0000 Buried
5 T J -1.0679 Soluble
6 Q J 0.0000 Buried
7 S J -0.7285 Soluble
8 P J -0.4839 Soluble
9 S J -0.7314 Soluble
10 S J -0.8598 Soluble
11 L J -0.7539 Soluble
12 S J -1.1381 Soluble
13 A J -1.0169 Soluble
14 S J -0.7038 Soluble
15 V J 0.1928 Aggregation-prone
16 G J -0.7883 Soluble
17 D J -1.6546 Soluble
18 R J -2.3431 Soluble
19 V J 0.0000 Buried
20 T J -0.6344 Soluble
21 I J 0.0000 Buried
22 T J -0.7428 Soluble
23 C J 0.0000 Buried
24 R J -2.2083 Soluble
25 A J 0.0000 Buried
26 S J -2.1378 Soluble
27 K J -2.8076 Soluble
28 P J -1.9680 Soluble
29 V J 0.0000 Buried
30 D J -2.0509 Soluble
31 G J -1.5958 Soluble
34 E J -2.1627 Soluble
35 G J -1.7669 Soluble
36 D J -1.2589 Soluble
37 S J 0.0000 Buried
38 Y J 0.0000 Buried
39 L 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 -1.1869 Soluble
45 K J -1.6126 Soluble
46 P J -1.1682 Soluble
47 G J -1.7458 Soluble
48 K J -2.6324 Soluble
49 A J -1.6787 Soluble
50 P J 0.0000 Buried
51 K J -1.2451 Soluble
52 L J 0.0000 Buried
53 L J 0.0000 Buried
54 I J 0.0000 Buried
55 Y J 0.5335 Aggregation-prone
56 A J 0.0000 Buried
57 A J 0.0000 Buried
65 S J 0.1218 Aggregation-prone
66 Y J 0.8418 Aggregation-prone
67 L J 0.6528 Aggregation-prone
68 E J -0.1232 Soluble
69 S J -0.3656 Soluble
70 G J -0.5946 Soluble
71 V J 0.0000 Buried
72 P J -0.4180 Soluble
74 S J -0.4824 Soluble
75 R J -0.8561 Soluble
76 F J 0.0000 Buried
77 S J -0.2009 Soluble
78 G J -0.0715 Soluble
79 S J -0.5681 Soluble
80 G J -1.0063 Soluble
83 S J -1.1657 Soluble
84 G J -1.5130 Soluble
85 T J -1.8419 Soluble
86 D J -1.9426 Soluble
87 F J 0.0000 Buried
88 T J -0.7028 Soluble
89 L J 0.0000 Buried
90 T J -0.6348 Soluble
91 I J 0.0000 Buried
92 S J -1.4740 Soluble
93 S J -1.1810 Soluble
94 L J 0.0000 Buried
95 Q J -0.7052 Soluble
96 P J -1.0662 Soluble
97 E J -1.7004 Soluble
98 D J 0.0000 Buried
99 F J -0.6979 Soluble
100 A J 0.0000 Buried
101 T J -0.7810 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 -1.6437 Soluble
109 E J -2.5795 Soluble
114 D J -2.9114 Soluble
115 P J 0.0000 Buried
116 Y J -1.2578 Soluble
117 T J -1.2518 Soluble
118 F J 0.0000 Buried
119 G J 0.0000 Buried
120 Q J -1.5763 Soluble
121 G J 0.0000 Buried
122 T J 0.0000 Buried
123 K J -1.3650 Soluble
124 V J 0.0000 Buried
125 E J -1.6373 Soluble
126 I J -0.9755 Soluble
127 K J -1.6695 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 -0.6728 3.4358 CSV PDB
4.5 -0.7146 3.4039 CSV PDB
5.0 -0.7649 3.3633 CSV PDB
5.5 -0.813 3.3315 CSV PDB
6.0 -0.847 3.3272 CSV PDB
6.5 -0.8591 3.3501 CSV PDB
7.0 -0.851 3.3775 CSV PDB
7.5 -0.8305 3.3921 CSV PDB
8.0 -0.8035 3.395 CSV PDB
8.5 -0.7716 3.3934 CSV PDB
9.0 -0.7344 3.3915 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH