Receptor
PDB id Resolution Class Description Source Keywords
1M13 2.15 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE HUMAN PREGANE X RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH HYPERFORIN, A CONSTITUENT O F ST. JOHN'S WORT HOMO SAPIENS NUCLEAR RECEPTOR LIGAND BINDING DOMAIN PROTEIN-LIGAND COMPLEX TRANSCRIPTION
Ref.: 2.1 A CRYSTAL STRUCTURE OF HUMAN PXR IN COMPLEX WITH THE ST. JOHN'S WORT COMPOUND HYPERFORIN BIOCHEMISTRY V. 42 1430 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HYF A:435;
Valid;
none;
Kd = 27 nM
536.785 C35 H52 O4 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1M13 2.15 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE HUMAN PREGANE X RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH HYPERFORIN, A CONSTITUENT O F ST. JOHN'S WORT HOMO SAPIENS NUCLEAR RECEPTOR LIGAND BINDING DOMAIN PROTEIN-LIGAND COMPLEX TRANSCRIPTION
Ref.: 2.1 A CRYSTAL STRUCTURE OF HUMAN PXR IN COMPLEX WITH THE ST. JOHN'S WORT COMPOUND HYPERFORIN BIOCHEMISTRY V. 42 1430 2003
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 6DUP - HCJ C20 H15 F3 N2 O3 c1cc(cc(c1....
2 4XHD - 40U C23 H33 Cl N2 O3 CC(C)[C@H]....
3 3HVL - SRL C24 H42 O7 P2 CCOP(=O)(C....
4 1M13 Kd = 27 nM HYF C35 H52 O4 CC(C)C(=O)....
5 6HTY ic50 = 1242 nM GRH C21 H19 Cl N2 O4 S C[C@H](c1c....
6 4X1G Kd = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
7 4X1F Ki = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 6DUP - HCJ C20 H15 F3 N2 O3 c1cc(cc(c1....
2 4XHD - 40U C23 H33 Cl N2 O3 CC(C)[C@H]....
3 3HVL - SRL C24 H42 O7 P2 CCOP(=O)(C....
4 1M13 Kd = 27 nM HYF C35 H52 O4 CC(C)C(=O)....
5 6HTY ic50 = 1242 nM GRH C21 H19 Cl N2 O4 S C[C@H](c1c....
6 4X1G Kd = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
7 4X1F Ki = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 6DUP - HCJ C20 H15 F3 N2 O3 c1cc(cc(c1....
2 4XHD - 40U C23 H33 Cl N2 O3 CC(C)[C@H]....
3 3HVL - SRL C24 H42 O7 P2 CCOP(=O)(C....
4 1M13 Kd = 27 nM HYF C35 H52 O4 CC(C)C(=O)....
5 6HTY ic50 = 1242 nM GRH C21 H19 Cl N2 O4 S C[C@H](c1c....
6 4X1G Kd = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HYF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HYF 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1M13; Ligand: HYF; 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: 1m13.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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