Receptor
PDB id Resolution Class Description Source Keywords
3S0D 1.24 Å NON-ENZYME: OTHER APIS MELLIFERA OBP 14 IN COMPLEX WITH THE CITRUS ODORANT CIT 7-DIMETHYLOCTA-2,6-DIENENITRILE) APIS MELLIFERA ALL HELICAL PROTEIN UNKNOWN ODORANT MOLECULES ANTENNAE TRPROTEIN
Ref.: CRYSTAL STRUCTURE OF APIS MELLIFERA OBP14, A C-MINU ODORANT-BINDING PROTEIN, AND ITS COMPLEXES WITH ODO MOLECULES. INSECT BIOCHEM.MOL.BIOL. V. 42 41 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CTV A:120;
Valid;
none;
Kd = 280 nM
149.233 C10 H15 N CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3S0E 1.6 Å NON-ENZYME: OTHER APIS MELLIFERA OBP14 IN COMPLEX WITH THE ODORANT EUGENOL (2- 4(2-PROPENYL)-PHENOL) APIS MELLIFERA ALL HELICAL PROTEIN UNKNOWN ODORANT MOLECULES ANTENNAE TRPROTEIN
Ref.: CRYSTAL STRUCTURE OF APIS MELLIFERA OBP14, A C-MINU ODORANT-BINDING PROTEIN, AND ITS COMPLEXES WITH ODO MOLECULES. INSECT BIOCHEM.MOL.BIOL. V. 42 41 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3S0E Kd = 90 nM EOL C10 H12 O2 COc1cc(ccc....
2 3S0B Kd = 0.32 uM FNA C16 H13 N c1ccc(cc1)....
3 3S0D Kd = 280 nM CTV C10 H15 N CC(=CCC/C(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3S0E Kd = 90 nM EOL C10 H12 O2 COc1cc(ccc....
2 3S0B Kd = 0.32 uM FNA C16 H13 N c1ccc(cc1)....
3 3S0D Kd = 280 nM CTV C10 H15 N CC(=CCC/C(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3S0E Kd = 90 nM EOL C10 H12 O2 COc1cc(ccc....
2 3S0B Kd = 0.32 uM FNA C16 H13 N c1ccc(cc1)....
3 3S0D Kd = 280 nM CTV C10 H15 N CC(=CCC/C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CTV; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 CTV 1 1
2 SQL 0.485714 0.65
3 650 0.484848 0.8125
4 GER 0.447368 0.684211
5 FAR 0.447368 0.684211
6 GRQ 0.432432 0.722222
Similar Ligands (3D)
Ligand no: 1; Ligand: CTV; Similar ligands found: 47
No: Ligand Similarity coefficient
1 7OD 0.9060
2 DI6 0.9027
3 O45 0.9023
4 GLN 0.8885
5 GLU 0.8872
6 HGA 0.8869
7 HIS 0.8855
8 AKG 0.8847
9 3HP 0.8803
10 3LR 0.8759
11 KTA 0.8756
12 9ON 0.8751
13 OMD 0.8747
14 PRZ 0.8740
15 XQI 0.8737
16 AS3 0.8712
17 DOR 0.8702
18 DHY 0.8694
19 M1Z 0.8692
20 PHU 0.8691
21 DAL DAL 0.8690
22 EV0 0.8668
23 S2G 0.8668
24 PAC 0.8663
25 HQJ 0.8659
26 GDE 0.8656
27 F06 0.8655
28 ORO 0.8644
29 R20 0.8642
30 QSH 0.8636
31 ONL 0.8627
32 TZM 0.8618
33 SAF 0.8608
34 HJH 0.8607
35 2HG 0.8602
36 S2P 0.8600
37 DPN 0.8594
38 L5V 0.8591
39 DGN 0.8585
40 2HC 0.8580
41 2F6 0.8578
42 6TZ 0.8573
43 263 0.8572
44 GLY GLY 0.8567
45 HQ9 0.8559
46 3QM 0.8550
47 2IT 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3S0E; Ligand: EOL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3s0e.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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