Receptor
PDB id Resolution Class Description Source Keywords
1NRL 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE HUMAN PXR-LBD IN COMPLEX WITH AN SRC-1 COACTIVATOR PEPTIDE AND SR12813 HOMO SAPIENS NUCLEAR RECEPTOR COACTIVATOR PXR XENOBIOTIC SRC-1 LIGAND BINDING DOMAIN TRANSCRIPTION
Ref.: COACTIVATOR BINDING PROMOTES THE SPECIFIC INTERACTION BETWEEN LIGAND AND THE PREGNANE X RECEPTOR J.MOL.BIOL. V. 331 815 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SRL A:1;
B:2;
 Valid;
Valid;
 none;
none;
 submit data
504.534 C24 H42 O7 P2 CCOP(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NRL 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE HUMAN PXR-LBD IN COMPLEX WITH AN SRC-1 COACTIVATOR PEPTIDE AND SR12813 HOMO SAPIENS NUCLEAR RECEPTOR COACTIVATOR PXR XENOBIOTIC SRC-1 LIGAND BINDING DOMAIN TRANSCRIPTION
Ref.: COACTIVATOR BINDING PROMOTES THE SPECIFIC INTERACTION BETWEEN LIGAND AND THE PREGNANE X RECEPTOR J.MOL.BIOL. V. 331 815 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 1NRL - SRL C24 H42 O7 P2 CCOP(=O)(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 1NRL - SRL C24 H42 O7 P2 CCOP(=O)(C....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4G1Z - 0VP C31 H40 O4 CCCc1cc(cc....
2 4RUJ - VDX C27 H44 O3 C[C@H](CCC....
3 5NKY - 91W C28 H44 O4 C[C@@H]([C....
4 6FOD ic50 = 7.11 nM E05 C26 H38 O3 CC/C(=CC=C....
5 6FO8 ic50 = 18.4 nM DZT C30 H46 O3 CCCCCC/C(=....
6 5OW9 - AYT C27 H44 O2 CC(C)CCC[C....
7 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
8 5OW7 - AYK C26 H41 N O3 CC(C)NC(=O....
9 5OWD - B0B C27 H42 O2 CC(=CCC[C@....
10 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
11 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
12 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
13 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
14 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
15 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
16 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
17 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
18 5A86 - D7E C18 H17 Cl F3 N3 O2 S CCn1c2cc(c....
19 1NRL - SRL C24 H42 O7 P2 CCOP(=O)(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SRL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SRL 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: SRL; 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 : 1NRL; Ligand: SRL; 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: 1nrl.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NRL; Ligand: SRL; 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: 1nrl.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NRL; Ligand: SRL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1nrl.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1NRL; Ligand: SRL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1nrl.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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