Receptor
PDB id Resolution Class Description Source Keywords
6HL1 1.6 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF FARNESOID X RECEPTOR (FXR) WITH BOUND N PEPTIDE AND CDCA HOMO SAPIENS ACTIVATOR DNA-BINDING RECEPTOR REPRESSOR COMPLEX NUCLEA
Ref.: MOLECULAR TUNING OF FARNESOID X RECEPTOR PARTIAL AG NAT COMMUN V. 10 2915 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JN3 A:501;
 Valid;
 none;
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392.572 C24 H40 O4 C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HL1 1.6 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF FARNESOID X RECEPTOR (FXR) WITH BOUND N PEPTIDE AND CDCA HOMO SAPIENS ACTIVATOR DNA-BINDING RECEPTOR REPRESSOR COMPLEX NUCLEA
Ref.: MOLECULAR TUNING OF FARNESOID X RECEPTOR PARTIAL AG NAT COMMUN V. 10 2915 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 6HL1 - JN3 C24 H40 O4 C[C@H](CCC....
2 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
3 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 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 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
5 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
6 6HL1 - JN3 C24 H40 O4 C[C@H](CCC....
7 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
8 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 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 3DCT - 064 C28 H22 Cl3 N O4 CC(C)c1c(c....
5 3RUU - 37G C28 H22 Cl2 N2 O4 CC(C)c1c(c....
6 3P89 - 89P C29 H22 Cl2 N2 O4 CC(C)c1c(c....
7 6HL1 - JN3 C24 H40 O4 C[C@H](CCC....
8 1OSV - CHC C26 H44 O4 CC[C@@H]1[....
9 5ICK - FEZ C22 H30 O4 C/C/1=C/CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JN3; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 JN3 1 1
2 CHO 0.775 0.714286
3 4OA 0.609756 0.972222
4 CHD 0.6 1
5 CHC 0.563218 0.972222
6 DXC 0.478261 1
7 GCH 0.474747 0.714286
8 LHP 0.447917 0.846154
9 LOA 0.442105 0.868421
10 3KL 0.44086 0.891892
11 D0O 0.4375 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: JN3; Similar ligands found: 4
No: Ligand Similarity coefficient
1 1N7 0.9090
2 30Q 0.8989
3 3G6 0.8816
4 TH2 0.8643
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HL1; Ligand: JN3; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 6hl1.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 D10 2.58621
2 6LM1 OCT 2.58621
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