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 1256 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 1068 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 922 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
Ligand no: 1; Ligand: CTV; Similar ligands found: 5
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3S0E; Ligand: EOL; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 3s0e.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JRS A8S 0.00575 0.41867 None
2 4Q3F TLA 0.007932 0.41766 None
3 3OJI PYV 0.001114 0.41264 None
4 2Z9I GLY ALA THR VAL 0.0166 0.41129 None
5 1MFI FHC 0.01572 0.40422 None
6 5A89 FMN 0.03781 0.40279 None
7 3ET3 ET1 0.01163 0.40269 None
8 5N7O 69Y 0.01083 0.4004 None
9 4P6X HCY 0.005144 0.4191 1.68067
10 2VVM PRO 0.01045 0.40131 2.52101
11 2UXI G50 0.003232 0.40053 2.52101
12 2F99 AKV 0.009584 0.40475 3.26797
13 3P9T TCL 0.001112 0.45102 3.36134
14 4MGA 27L 0.009106 0.42476 4.20168
15 4M73 SAH 0.004686 0.44235 5.04202
16 3B9Z CO2 0.01136 0.42386 5.04202
17 4TWP AXI 0.04137 0.4008 5.04202
18 2HFK E4H 0.01936 0.40046 5.04202
19 4DS8 A8S 0.003019 0.42134 5.88235
20 5JO1 6LM 0.004773 0.42061 5.88235
21 3HAV ATP 0.01523 0.40812 5.88235
22 3AFN NAP 0.0206 0.40741 5.88235
23 4C1M NIH 0.01929 0.40687 6.48148
24 3ZJQ NCA 0.009979 0.427 7.56302
25 5U9J GER 0.006658 0.42371 7.56302
26 3KP6 SAL 0.005031 0.42017 7.56302
27 5UAO FAD 0.01587 0.41818 7.56302
28 2NNJ 225 0.0125 0.40546 7.56302
29 1KYZ FER 0.006426 0.42677 8.40336
30 4IA6 EIC 0.007364 0.42358 8.40336
31 4OYA 1VE 0.04143 0.41263 8.40336
32 4IRX INS 0.0107 0.40444 10.084
33 2Q8H TF4 0.009997 0.40259 10.084
34 5APJ 76E 0.02264 0.40074 10.084
35 2FDW D3G 0.01129 0.40762 10.9244
36 3V1S 0LH 0.005175 0.42865 11.7647
37 4ZOM 4Q3 0.04685 0.41421 13.4454
38 5NTW 98N 0.02221 0.40236 13.4454
39 3VRV YSD 0.03221 0.40956 15.126
40 4R78 AMP 0.004912 0.42523 16.8067
41 4EKQ NPO 0.003089 0.42533 18.4874
42 1OVD FMN 0.02821 0.40377 23.5294
43 3D78 NBB 0.0002779 0.42389 24.3697
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