Receptor
PDB id Resolution Class Description Source Keywords
4INX 1.85 Å NON-ENZYME: BINDING STRUCTURE OF PHEROMONE-BINDING PROTEIN 1 IN COMPLEX WITH (Z, HEXADECADIENOL AMYELOIS TRANSITELLA PHEROMONE-BINDING PROTEIN AMYELOIS TRANSITELLA PHEROMONE ORANGEWORM MOTH ATRAPBP1 PH-DEPENDENT BINDING
Ref.: CRYSTALLOGRAPHIC OBSERVATION OF PH-INDUCED CONFORMA CHANGES IN THE AMYELOIS TRANSITELLA PHEROMONE-BINDI PROTEIN ATRAPBP1. PLOS ONE V. 8 53840 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1EX A:201;
 Valid;
 none;
 submit data
238.409 C16 H30 O CC/C=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4INW 1.14 Å NON-ENZYME: BINDING STRUCTURE OF PHEROMONE-BINDING PROTEIN 1 IN COMPLEX WITH (11 HEXADECADIENAL AMYELOIS TRANSITELLA PHEROMONE-BINDING PROTEIN AMYELOIS TRANSITELLA PHEROMONE ORANGEWORM MOTH ATRAPBP1 PH-DEPENDENT BINDING
Ref.: CRYSTALLOGRAPHIC OBSERVATION OF PH-INDUCED CONFORMA CHANGES IN THE AMYELOIS TRANSITELLA PHEROMONE-BINDI PROTEIN ATRAPBP1. PLOS ONE V. 8 53840 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 4INW - 1EY C16 H28 O CC/C=CC=C/....
2 4INX - 1EX C16 H30 O CC/C=CC=C/....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 1DQE - BOM C16 H30 O CCCC=C/C=C....
2 2P70 - PRZ C9 H14 N2 O CC(C)Cc1c(....
3 2P71 - IHD C16 H33 I CCCCCCCCCC....
4 4INW - 1EY C16 H28 O CC/C=CC=C/....
5 4INX - 1EX C16 H30 O CC/C=CC=C/....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 1DQE - BOM C16 H30 O CCCC=C/C=C....
2 2P70 - PRZ C9 H14 N2 O CC(C)Cc1c(....
3 2P71 - IHD C16 H33 I CCCCCCCCCC....
4 4INW - 1EY C16 H28 O CC/C=CC=C/....
5 4INX - 1EX C16 H30 O CC/C=CC=C/....
6 2WC5 - BOM C16 H30 O CCCC=C/C=C....
7 2WCH - B7M C16 H28 O CCCC=C/C=C....
8 2WC6 - BOM C16 H30 O CCCC=C/C=C....
9 2WCM - B9M C16 H28 O CCCC#CC=CC....
10 2WCJ - M21 C14 H26 O CC=C/C=C/C....
11 2WCL - B8M C16 H30 O CCCCCC=C/C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1EX; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 1EX 1 1
2 B8M 0.742857 0.869565
3 BOM 0.722222 0.952381
4 M21 0.694444 0.95
5 ODT 0.5 0.73913
6 ODD 0.434783 0.653846
7 B9M 0.408163 0.909091
8 PL3 0.4 0.782609
9 O8N 0.4 0.782609
10 OC9 0.4 0.782609
11 1DO 0.4 0.782609
12 F09 0.4 0.782609
13 DE1 0.4 0.782609
Similar Ligands (3D)
Ligand no: 1; Ligand: 1EX; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4INW; Ligand: 1EY; 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: 4inw.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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