Receptor
PDB id Resolution Class Description Source Keywords
5EL2 1.75 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF ODORANT BINDING PROTEIN 1 FROM ANOPHELE (AGAMOBP1) WITH ICARIDIN (BUTAN-2-YL 2-(2-HYDROXYETHYL)PIPEC ARBOXYLATE) ANOPHELES GAMBIAE TRANSPORT PROTEIN INSECT ODORANT BINDING PROTEIN OBP1 AGAOLFACTION ICARIDIN BUTAN-2-YL 2-(2-HYDROXYETHYL)PIPERIDINCARBOXYLATE
Ref.: THE CRYSTAL STRUCTURE OF THE AGAMOBP1ICARIDIN COMPL REVEALS ALTERNATIVE BINDING MODES AND STEREO-SELECT REPELLENT RECOGNITION. CELL. MOL. LIFE SCI. V. 74 319 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KBR A:203;
B:201;
A:202;
B:202;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
229.316 C12 H23 N O3 CC[C@...
MG A:201;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3N7H 1.6 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF ODORANT BINDING PROTEIN 1 FROM ANOPHELE (AGAMOBP1) WITH DEET (N,N-DIETHYL-META-TOLUAMIDE) AND PEG ANOPHELES GAMBIAE TRANSPORT PROTEIN INSECT ODORANT BINDING PROTEIN OBP1 AGADEET N N-DIETHYL-META-TOLUAMIDE OLFACTION
Ref.: ANOPHELES GAMBIAE ODORANT BINDING PROTEIN CRYSTAL C WITH THE SYNTHETIC REPELLENT DEET: IMPLICATIONS FOR STRUCTURE-BASED DESIGN OF NOVEL MOSQUITO REPELLENTS CELL.MOL.LIFE SCI. V. 69 283 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 4FQT - 0VT C8 H14 O CC(=CCCC(=....
2 5EL2 - KBR C12 H23 N O3 CC[C@@H](C....
3 3N7H Kd = 31.3 uM DE3 C12 H17 N O CCN(CC)C(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 4FQT - 0VT C8 H14 O CC(=CCCC(=....
2 5EL2 - KBR C12 H23 N O3 CC[C@@H](C....
3 3N7H Kd = 31.3 uM DE3 C12 H17 N O CCN(CC)C(=....
4 3OGN - 3OG C18 H32 O4 CCCCCCCCCC....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 4FQT - 0VT C8 H14 O CC(=CCCC(=....
2 5EL2 - KBR C12 H23 N O3 CC[C@@H](C....
3 3N7H Kd = 31.3 uM DE3 C12 H17 N O CCN(CC)C(=....
4 3OGN - 3OG C18 H32 O4 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KBR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KBR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: KBR; Similar ligands found: 9
No: Ligand Similarity coefficient
1 KWH 0.8920
2 KWQ 0.8798
3 2M8 0.8731
4 RBV 0.8701
5 EEO 0.8691
6 EER 0.8618
7 LEU PRO 0.8614
8 F6P 0.8608
9 MCO 0.8543
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3N7H; Ligand: DE3; 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: 3n7h.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3N7H; Ligand: DE3; 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: 3n7h.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
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