Receptor
PDB id Resolution Class Description Source Keywords
5ICK 2.47 Å EC: 2.3.1.48 A UNIQUE BINDING MODEL OF FXR LBD WITH FEROLINE HOMO SAPIENS COMPLEX TRANSCRIPTION
Ref.: A NOVEL CLASS OF NATURAL FXR MODULATORS WITH A UNIQ OF SELECTIVE CO-REGULATOR ASSEMBLY CHEMBIOCHEM V. 18 721 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FEZ B:501;
A:501;
B:502;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
358.471 C22 H30 O4 C/C/1...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ICK 2.47 Å EC: 2.3.1.48 A UNIQUE BINDING MODEL OF FXR LBD WITH FEROLINE HOMO SAPIENS COMPLEX TRANSCRIPTION
Ref.: A NOVEL CLASS OF NATURAL FXR MODULATORS WITH A UNIQ OF SELECTIVE CO-REGULATOR ASSEMBLY CHEMBIOCHEM V. 18 721 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
2 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 3OKI ic50 = 0.07 uM OKI C27 H32 Cl N3 O c1ccc2c(c1....
2 3OKH - OKH C28 H32 Cl N3 O3 c1cc(ccc1c....
3 3FXV - 643 C29 H25 Cl2 N3 O4 Cc1cc(ccc1....
4 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
5 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
6 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
7 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 3OKI ic50 = 0.07 uM OKI C27 H32 Cl N3 O c1ccc2c(c1....
2 3OKH - OKH C28 H32 Cl N3 O3 c1cc(ccc1c....
3 3FXV - 643 C29 H25 Cl2 N3 O4 Cc1cc(ccc1....
4 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
5 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
6 3DCT - 064 C28 H22 Cl3 N O4 CC(C)c1c(c....
7 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
8 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FEZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FEZ 1 1
2 27H 0.449438 0.853659
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ICK; Ligand: FEZ; 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: 5ick.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5ICK; Ligand: FEZ; 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: 5ick.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5ICK; Ligand: FEZ; 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: 5ick.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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