Receptor
PDB id Resolution Class Description Source Keywords
3IPU 2.4 Å EC: 2.3.1.48 X-RAY STRUCTURE OF BENZISOXAZOLE UREA SYNTHETIC AGONIST BOUN LXR-ALPHA HOMO SAPIENS NUCLEAR RECEPTOR LXR HOMODIMER LXR SIGNALING ALTERNATIVE DNA-BINDING METAL-BINDING NUCLEUS POLYMORPHISM RECEPTORTRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERACTIVATOR ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT ISOPBOND PHOSPHOPROTEIN PROTO-ONCOGENE TRANSFERASE UBL CONJ
Ref.: X-RAY STRUCTURES OF THE LXRALPHA LBD IN ITS HOMODIM FORM AND IMPLICATIONS FOR HETERODIMER SIGNALING. J.MOL.BIOL. V. 399 120 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
O40 A:801;
B:801;
 Valid;
Valid;
 none;
none;
 Ki = 48 nM
479.449 C23 H24 F3 N3 O5 CCCc1...
SO4 B:802;
C:802;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IPQ 2 Å EC: 2.3.1.48 X-RAY STRUCTURE OF GW3965 SYNTHETIC AGONIST BOUND TO THE LXR HOMO SAPIENS NUCLEAR RECEPTOR LXR HOMODIMER LXR SIGNALING ALTERNATIVE DNA-BINDING METAL-BINDING NUCLEUS POLYMORPHISM RECEPTORTRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERACTIVATOR ACYLTRANSFERASE CHROMOSOMAL REARRANGEMENT ISOPBOND PHOSPHOPROTEIN PROTO-ONCOGENE TRANSFERASE UBL CONJ
Ref.: X-RAY STRUCTURES OF THE LXRALPHA LBD IN ITS HOMODIM FORM AND IMPLICATIONS FOR HETERODIMER SIGNALING. J.MOL.BIOL. V. 399 120 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 3IPQ Ki = 27 nM 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
2 5HJS - 668 C25 H35 Cl F3 N3 O3 CC(C)[C@@]....
3 3IPU Ki = 48 nM O40 C23 H24 F3 N3 O5 CCCc1c(ccc....
4 3IPS Ki = 64 nM O90 C22 H21 Cl F3 N O4 S CCCc1c(ccc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 3IPQ Ki = 27 nM 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
2 5HJS - 668 C25 H35 Cl F3 N3 O3 CC(C)[C@@]....
3 3IPU Ki = 48 nM O40 C23 H24 F3 N3 O5 CCCc1c(ccc....
4 3IPS Ki = 64 nM O90 C22 H21 Cl F3 N O4 S CCCc1c(ccc....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 3IPQ Ki = 27 nM 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
2 5HJS - 668 C25 H35 Cl F3 N3 O3 CC(C)[C@@]....
3 3IPU Ki = 48 nM O40 C23 H24 F3 N3 O5 CCCc1c(ccc....
4 3IPS Ki = 64 nM O90 C22 H21 Cl F3 N O4 S CCCc1c(ccc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: O40; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 O40 1 1
2 3EA 0.486957 0.740741
3 O90 0.477876 0.642857
Similar Ligands (3D)
Ligand no: 1; Ligand: O40; 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 : 3IPQ; Ligand: 965; 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: 3ipq.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3IPQ; Ligand: 965; 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: 3ipq.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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