Receptor
PDB id Resolution Class Description Source Keywords
4dk7 2.45 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF LXR LIGAND BINDING DOMAIN IN COMPLEX WI AGONIST 1 HOMO SAPIENS LIGAND BINDING DOMAIN NUCLEAR HORMONE RECEPTOR TRANSCRIPTIPEPTIDE-AGONIST COMPLEX
Ref.: DISCOVERY OF A NEW BINDING MODE FOR A SERIES OF LIV RECEPTOR AGONISTS. BIOORG.MED.CHEM.LETT. V. 22 2407 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0KS A:501;
C:501;
 Valid;
Valid;
 none;
none;
 ic50 = 0.02 uM
413.335 C16 H13 F6 N O3 S CN(c1...
ACT A:502;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
CA A:503;
A:504;
A:505;
A:506;
A:507;
C:502;
C:503;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DK7 2.45 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF LXR LIGAND BINDING DOMAIN IN COMPLEX WI AGONIST 1 HOMO SAPIENS LIGAND BINDING DOMAIN NUCLEAR HORMONE RECEPTOR TRANSCRIPTIPEPTIDE-AGONIST COMPLEX
Ref.: DISCOVERY OF A NEW BINDING MODE FOR A SERIES OF LIV RECEPTOR AGONISTS. BIOORG.MED.CHEM.LETT. V. 22 2407 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 4DK7 ic50 = 0.02 uM 0KS C16 H13 F6 N O3 S CN(c1ccc(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4DK7 ic50 = 0.02 uM 0KS C16 H13 F6 N O3 S CN(c1ccc(c....
2 3L0E ic50 = 10 nM G58 C25 H23 Cl F N3 O4 S2 Cn1cc(nc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4DK7 ic50 = 0.02 uM 0KS C16 H13 F6 N O3 S CN(c1ccc(c....
2 3L0E ic50 = 10 nM G58 C25 H23 Cl F N3 O4 S2 Cn1cc(nc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0KS; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0KS 1 1
2 444 0.551724 0.886792
Similar Ligands (3D)
Ligand no: 1; Ligand: 0KS; 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 : 4DK7; Ligand: 0KS; 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: 4dk7.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DK7; Ligand: 0KS; 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: 4dk7.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback