Receptor
PDB id Resolution Class Description Source Keywords
3RUU 2.5 Å EC: 2.3.1.48 FXR WITH SRC1 AND GSK237 HOMO SAPIENS NUCLEAR RECEPTOR ALPHA-HELICAL SANDWICH TRANSCRIPTION FACTTRANSCRIPTION CO-FACTORS BILE ACID FARNESOID TRANSCRIPTIREGULATOR
Ref.: CONFORMATIONALLY CONSTRAINED FARNESOID X RECEPTOR ( AGONISTS: ALTERNATIVE REPLACEMENTS OF THE STILBENE. BIOORG.MED.CHEM.LETT. V. 21 6154 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
37G A:1;
Valid;
none;
submit data
521.391 C28 H22 Cl2 N2 O4 CC(C)...
SO4 A:2;
A:473;
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
3RUU 2.5 Å EC: 2.3.1.48 FXR WITH SRC1 AND GSK237 HOMO SAPIENS NUCLEAR RECEPTOR ALPHA-HELICAL SANDWICH TRANSCRIPTION FACTTRANSCRIPTION CO-FACTORS BILE ACID FARNESOID TRANSCRIPTIREGULATOR
Ref.: CONFORMATIONALLY CONSTRAINED FARNESOID X RECEPTOR ( AGONISTS: ALTERNATIVE REPLACEMENTS OF THE STILBENE. BIOORG.MED.CHEM.LETT. V. 21 6154 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
2 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
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: 37G; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 37G 1 1
2 89P 0.596154 0.909091
3 064 0.482143 0.888889
4 643 0.41129 0.806452
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RUU; Ligand: 37G; 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: 3ruu.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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