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Receptor
PDB id Resolution Class Description Source Keywords
4N7C 1.75 Å NON-ENZYME: OTHER STRUCTURAL RE-EXAMINATION OF NATIVE BLA G 4 BLATTELLA GERMANICA ALLERGEN BETA BARREL GLYCOPROTEIN SECRETED PROTEIN BINDI
Ref.: THE MAJOR COCKROACH ALLERGEN BLA G 4 BINDS TYRAMINE OCTOPAMINE. MOL.IMMUNOL. V. 60 86 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AEF A:202;
Valid;
none;
Ka = 22200000 M^-1
137.179 C8 H11 N O c1cc(...
CIT A:201;
Invalid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
GOL A:204;
A:203;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N7C 1.75 Å NON-ENZYME: OTHER STRUCTURAL RE-EXAMINATION OF NATIVE BLA G 4 BLATTELLA GERMANICA ALLERGEN BETA BARREL GLYCOPROTEIN SECRETED PROTEIN BINDI
Ref.: THE MAJOR COCKROACH ALLERGEN BLA G 4 BINDS TYRAMINE OCTOPAMINE. MOL.IMMUNOL. V. 60 86 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4N7C Ka = 22200000 M^-1 AEF C8 H11 N O c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4N7C Ka = 22200000 M^-1 AEF C8 H11 N O c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4N7C Ka = 22200000 M^-1 AEF C8 H11 N O c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AEF; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 AEF 1 1
2 YRL 0.571429 0.653846
3 AEG 0.424242 0.730769
4 LDP 0.4 0.793103
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4N7C; Ligand: AEF; Similar sites found with APoc: 109
This union binding pocket(no: 1) in the query (biounit: 4n7c.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1N5S ADL None
2 3L2B B4P None
3 4X7Y SAH 1.70455
4 4MG7 27H 1.70455
5 2QM9 TDZ 1.93548
6 3ZXR IQ1 2.27273
7 3ZXR P3S 2.27273
8 1Y0G 8PP 2.27273
9 5UC4 83S 2.27273
10 1Q6I FK5 2.27273
11 6CLV 6MB 2.27273
12 5V2L ATP 2.84091
13 1UNB PN1 2.84091
14 5NUE NAD 2.84091
15 5A0U CHT 2.84091
16 5FQK 6NT 2.84091
17 3JSX FAD 2.9304
18 2GC0 PAN 3.40909
19 1TFZ 869 3.40909
20 2ZYI STE 3.40909
21 4D42 NAP 3.40909
22 4D42 W0I 3.40909
23 2IUW AKG 3.40909
24 5DX9 T6P 3.40909
25 3GN8 DEX 3.40909
26 1WUB OTP 3.97727
27 3ATY FMN 3.97727
28 4A4X JUP 3.97727
29 5U6C 7YS 3.97727
30 5OO5 UUA 4.03226
31 1Y60 H4M 4.14201
32 3PQB VGP 4.54545
33 4MP8 MLI 4.54545
34 4MP8 NAD 4.54545
35 2WKQ FMN 4.54545
36 6GWR FEW 4.54545
37 4C5N PXL 4.54545
38 5DQ8 FLF 4.54545
39 4C5N ACP 4.54545
40 2RIO ADP 4.54545
41 4ZXA H8N 4.7619
42 3NX2 FER 4.7619
43 3W9K MYR 5.03597
44 4JH6 FCN 5.07246
45 4M0R 644 5.11364
46 4P7X AKG 5.11364
47 4P7X YCP 5.11364
48 1N9L FMN 5.50459
49 1XPK CAA 5.68182
50 1XPM CAA 5.68182
51 3HDY GDU 5.68182
52 3HDY FAD 5.68182
53 3HDY FDA 5.68182
54 5KO1 6UY 5.68182
55 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 5.68182
56 5X1M THG 5.68182
57 4N14 WR7 5.68182
58 2VQZ MGT 6.0241
59 6MPT C30 6.25
60 2R5N TPP 6.25
61 2FLI DX5 6.25
62 4Q9M 2ZW 6.25
63 2R5N RP5 6.25
64 2R5N R5P 6.25
65 6FUL E7Z 6.25
66 6GR0 F8W 6.32184
67 5FP3 3JI 6.81818
68 4CYI ATP 6.81818
69 5N87 N66 6.81818
70 6GKV F2W 6.81818
71 2GTE VA 7.25806
72 3FW4 CAQ 7.30337
73 1NWW HPN 7.38255
74 3WN0 FUB 7.38636
75 3QT6 2P0 7.38636
76 1X0P FAD 7.69231
77 4RPL 3UC 7.95455
78 4RPL FAD 7.95455
79 5ZCO TGL 8.16327
80 1ZM1 BGC BGC BGC 8.52273
81 1B8U NAD 9.09091
82 4KS7 X4Z 9.09091
83 5KD6 6C7 9.65909
84 4D06 NAR 9.65909
85 3FW9 SLX 9.65909
86 3W8X FTK 10.2273
87 3W8X FAD 10.2273
88 5MDH NAD 10.2273
89 3AMN CBK 10.2273
90 3AMN CBI 10.2273
91 4MDH NAD 10.2273
92 4OCT AKG 10.2273
93 2VEG PMM 10.7955
94 6FXR AKG 10.7955
95 3NUB UD0 11.3636
96 4MV1 ADP 11.9318
97 1SO2 666 11.9318
98 2QRY TPS 12.5
99 5M45 AMP 12.5
100 3CRZ NAP 13.0682
101 3CRZ FAD 13.0682
102 5TFZ 7BC 13.3333
103 3LN0 52B 14.2045
104 5AIG VPR 14.4
105 4O1Z MXM 17.0455
106 1DZK PRZ 19.7452
107 2VPQ ANP 19.8864
108 1SQI 869 20.4545
109 3EM0 CHD 22.4638
Pocket No.: 2; Query (leader) PDB : 4N7C; Ligand: AEF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4n7c.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4N7C; Ligand: AEF; Similar sites found with APoc: 10
This union binding pocket(no: 3) in the query (biounit: 4n7c.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1U0A BGC BGC BGC BGC 1.70455
2 4UBT 3G6 3.40909
3 5MHB PBG 3.97727
4 3ANY 2A3 3.97727
5 4EES FMN 5.21739
6 5D48 L96 5.92105
7 2WPU KYT 6.28931
8 2NNQ T4B 6.87023
9 4O8O AHR 7.38636
10 1GQG DCD 7.42857
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