Omalizumab / 7shy

A4DAB191_7shy_E_F | Source PDB: 7shy | Chains: E, F | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.6307
Max Score
1.4888
Min Score
-2.8952
Total Score
-146.33
Score CDR
-0.531
Score non-CDR
-0.6595

Calculation Parameters

Chain Sequence(s) EVQLVESGGGLVQPGGSLRLSCAVSGYSITSGYSWNWIRQAPGKGLEWVASITYDGSTNYNPSVKGRITISRDDSKNTFYLQMNSLRAEDTAVYYCARGSHYFGHWHFAVWGQGTLVTVSSDIQLTQSPSSLSASVGDRVTITCRASQSVDYDGDSYMNWYQQKPGKAPKLLIYAASYLESGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSHEDPYTFGQGTKVEIK 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 -2.8952
Maximum Score 1.4888
Average Score -0.6307
Total Score -146.3259

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

Index Residue Chain A4D Score Classification
1 E E -2.0015 Soluble
2 V E -1.3245 Soluble
3 Q E -1.4462 Soluble
4 L E 0.0000 Buried
5 V E 0.2270 Aggregation-prone
6 E E 0.0000 Buried
7 S E -0.4436 Soluble
8 G E -0.6094 Soluble
9 G E 0.0485 Aggregation-prone
11 G E 0.6308 Aggregation-prone
12 L E 1.2586 Aggregation-prone
13 V E 0.0000 Buried
14 Q E -1.3661 Soluble
15 P E -1.3951 Soluble
16 G E -1.4666 Soluble
17 G E -1.2506 Soluble
18 S E -1.3852 Soluble
19 L E -1.1218 Soluble
20 R E -2.1319 Soluble
21 L E 0.0000 Buried
22 S E -0.6065 Soluble
23 C E 0.0000 Buried
24 A E -0.3127 Soluble
25 V E 0.0000 Buried
26 S E -0.9187 Soluble
27 G E -1.0771 Soluble
28 Y E -0.4400 Soluble
29 S E -0.5257 Soluble
30 I E 0.0000 Buried
31 T E -0.8187 Soluble
35 S E -0.2495 Soluble
36 G E -0.1644 Soluble
37 Y E 0.0529 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 -0.6506 Soluble
45 A E -1.0867 Soluble
46 P E -0.8208 Soluble
47 G E -1.5501 Soluble
48 K E -2.3417 Soluble
49 G E -1.5631 Soluble
50 L E 0.0000 Buried
51 E E -0.8104 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 I E 0.0000 Buried
57 T E -0.4711 Soluble
58 Y E -0.3972 Soluble
59 D E -1.6387 Soluble
63 G E -1.1377 Soluble
64 S E -0.7953 Soluble
65 T E -0.5786 Soluble
66 N E -1.0119 Soluble
67 Y E -0.8755 Soluble
68 N E 0.0000 Buried
69 P E -1.4305 Soluble
70 S E -0.9077 Soluble
71 V E 0.0000 Buried
72 K E -2.1639 Soluble
74 G E -1.5762 Soluble
75 R E -1.3821 Soluble
76 I E 0.0000 Buried
77 T E -0.9451 Soluble
78 I E 0.0000 Buried
79 S E -0.7771 Soluble
80 R E -1.5892 Soluble
81 D E -2.2274 Soluble
82 D E -2.8562 Soluble
83 S E -2.1906 Soluble
84 K E -2.6679 Soluble
85 N E -1.9820 Soluble
86 T E 0.0000 Buried
87 F E 0.0000 Buried
88 Y E 0.0000 Buried
89 L E 0.0000 Buried
90 Q E -1.2819 Soluble
91 M E 0.0000 Buried
92 N E -1.5283 Soluble
93 S E -1.3467 Soluble
94 L E 0.0000 Buried
95 R E -2.2961 Soluble
96 A E -1.7148 Soluble
97 E E -2.1976 Soluble
98 D E 0.0000 Buried
99 T E -0.4081 Soluble
100 A E 0.0000 Buried
101 V E 0.5825 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 R E -0.1825 Soluble
107 G E 0.0000 Buried
108 S E -0.3352 Soluble
109 H E -0.3926 Soluble
110 Y E 0.5514 Aggregation-prone
111 F E 1.3404 Aggregation-prone
112A G E 0.2535 Aggregation-prone
112 H E -0.3205 Soluble
113 W E 0.0240 Aggregation-prone
114 H E 0.0000 Buried
115 F E 0.0000 Buried
116 A E -0.3301 Soluble
117 V E -0.3676 Soluble
118 W E -0.5774 Soluble
119 G E 0.0000 Buried
120 Q E -1.6165 Soluble
121 G E -0.4917 Soluble
122 T E 0.3941 Aggregation-prone
123 L E 1.4888 Aggregation-prone
124 V E 0.0000 Buried
125 T E 0.2297 Aggregation-prone
126 V E 0.0000 Buried
127 S E -0.4855 Soluble
128 S E -0.5706 Soluble
1 D F -2.7935 Soluble
2 I F 0.0000 Buried
3 Q F -2.2333 Soluble
4 L F 0.0000 Buried
5 T F -1.1019 Soluble
6 Q F 0.0000 Buried
7 S F -0.7947 Soluble
8 P F -0.5621 Soluble
9 S F -0.8883 Soluble
10 S F -1.1622 Soluble
11 L F -0.5571 Soluble
12 S F -0.8322 Soluble
13 A F -0.6090 Soluble
14 S F -0.4160 Soluble
15 V F 0.2124 Aggregation-prone
16 G F -0.8301 Soluble
17 D F -1.7474 Soluble
18 R F -2.3856 Soluble
19 V F 0.0000 Buried
20 T F -0.5802 Soluble
21 I F 0.0000 Buried
22 T F -0.8195 Soluble
23 C F 0.0000 Buried
24 R F -2.3772 Soluble
25 A F 0.0000 Buried
26 S F -1.9327 Soluble
27 Q F -2.2537 Soluble
28 S F -1.2901 Soluble
29 V F 0.0000 Buried
30 D F -0.9258 Soluble
31 Y F -0.2218 Soluble
34 D F -1.3825 Soluble
35 G F -1.2160 Soluble
36 D F -0.7080 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 -1.8595 Soluble
46 P F -1.2730 Soluble
47 G F -1.7118 Soluble
48 K F -2.6409 Soluble
49 A F -1.7089 Soluble
50 P F 0.0000 Buried
51 K F -1.7022 Soluble
52 L F 0.0000 Buried
53 L F 0.0000 Buried
54 I F 0.0000 Buried
55 Y F 0.5172 Aggregation-prone
56 A F 0.0000 Buried
57 A F 0.0000 Buried
65 S F 0.1085 Aggregation-prone
66 Y F 0.7623 Aggregation-prone
67 L F 0.6080 Aggregation-prone
68 E F -0.1913 Soluble
69 S F -0.3519 Soluble
70 G F -0.5336 Soluble
71 V F -0.4347 Soluble
72 P F -0.3792 Soluble
74 S F -0.4670 Soluble
75 R F -0.8332 Soluble
76 F F 0.0000 Buried
77 S F -0.2054 Soluble
78 G F -0.1255 Soluble
79 S F -0.6102 Soluble
80 G F -1.1969 Soluble
83 S F -1.0267 Soluble
84 G F -1.2399 Soluble
85 T F -1.8668 Soluble
86 D F -2.4211 Soluble
87 F F 0.0000 Buried
88 T F -0.7970 Soluble
89 L F 0.0000 Buried
90 T F -0.6131 Soluble
91 I F 0.0000 Buried
92 S F -1.3177 Soluble
93 S F -1.2093 Soluble
94 L F 0.0000 Buried
95 Q F -0.9860 Soluble
96 P F -0.8589 Soluble
97 E F -1.7753 Soluble
98 D F 0.0000 Buried
99 F F 0.0000 Buried
100 A F 0.0000 Buried
101 T F -1.1957 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 -1.5529 Soluble
109 E F -2.8952 Soluble
114 D F -2.7657 Soluble
115 P F -1.9335 Soluble
116 Y F -1.3284 Soluble
117 T F -1.2465 Soluble
118 F F 0.0000 Buried
119 G F 0.0000 Buried
120 Q F -1.6787 Soluble
121 G F 0.0000 Buried
122 T F 0.0000 Buried
123 K F -2.0194 Soluble
124 V F 0.0000 Buried
125 E F -1.3690 Soluble
126 I F 0.1962 Aggregation-prone
127 K F -0.9450 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
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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 -0.6151 3.6027 CSV PDB
4.5 -0.6624 3.5654 CSV PDB
5.0 -0.7178 3.5238 CSV PDB
5.5 -0.7728 3.4897 CSV PDB
6.0 -0.8178 3.4767 CSV PDB
6.5 -0.846 3.4875 CSV PDB
7.0 -0.8576 3.5005 CSV PDB
7.5 -0.8577 3.4913 CSV PDB
8.0 -0.8503 3.4601 CSV PDB
8.5 -0.8361 3.4208 CSV PDB
9.0 -0.8138 3.3858 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH