Receptor
PDB id Resolution Class Description Source Keywords
2P71 2.01 Å NON-ENZYME: TRANSPORT BOMBYX MORI PHEROMONE BINDING PROTEIN BOUND TO IODOHEXADECANE BOMBYX MORI ALPHA-HELICAL BINDING POCKET LIGANDED ATTRACTANT
Ref.: BOMBYX MORI PHEROMONE-BINDING PROTEIN BINDING NONPHEROMONE LIGANDS: IMPLICATIONS FOR PHEROMONE RECOGNITION. STRUCTURE V. 15 1148 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IHD A:300;
Valid;
none;
submit data
352.338 C16 H33 I CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DQE 1.8 Å NON-ENZYME: TRANSPORT BOMBYX MORI PHEROMONE BINDING PROTEIN BOMBYX MORI HELICAL BUNDLE TRANSPORT PROTEIN
Ref.: SEXUAL ATTRACTION IN THE SILKWORM MOTH: STRUCTURE OF THE PHEROMONE-BINDING-PROTEIN-BOMBYKOL COMPLEX. CHEM.BIOL. V. 7 143 2000
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 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....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 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 272 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
Ligand no: 1; Ligand: IHD; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 IHD 1 1
2 MYS 0.611111 0.733333
3 R16 0.611111 0.733333
4 TWT 0.611111 0.733333
5 UND 0.611111 0.733333
6 TRD 0.611111 0.733333
7 8K6 0.611111 0.733333
8 C14 0.611111 0.733333
9 DD9 0.611111 0.733333
10 D12 0.611111 0.733333
11 LFA 0.611111 0.733333
12 D10 0.611111 0.733333
13 OCT 0.555556 0.733333
14 HP6 0.473684 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DQE; Ligand: BOM; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 1dqe.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VRV YSD 0.02435 0.40373 None
2 4MNS 2AX 0.01795 0.40998 2.18978
3 1YUC EPH 0.006816 0.40593 2.18978
4 3RV5 DXC 0.02417 0.40988 2.24719
5 4ZOM 4Q3 0.01923 0.42244 4.37956
6 4Q9M FPP 0.01118 0.40588 5.10949
7 2QE4 JJ3 0.02515 0.40535 5.10949
8 3WYJ H78 0.0404 0.40261 5.10949
9 3UUA 0CZ 0.007832 0.41886 6.56934
10 3UU7 2OH 0.01364 0.41721 6.56934
11 4V24 GYR 0.007043 0.40531 6.56934
12 1DMH LIO 0.01088 0.41487 8.0292
13 3MPI GRA 0.02226 0.41004 8.0292
14 5LGA 6VH 0.009403 0.41156 8.75912
15 4DK7 0KS 0.007545 0.40061 10.9489
16 3D78 NBB 0.006822 0.41785 11.7647
17 3FC4 EDO 0.02836 0.40499 13.1387
18 5DCH 1YO 0.01257 0.42094 15.3285
19 1HG4 LPP 0.009972 0.40166 24.0876
Pocket No.: 2; Query (leader) PDB : 1DQE; Ligand: BOM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1dqe.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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