Receptor
PDB id Resolution Class Description Source Keywords
3D57 2.2 Å NON-ENZYME: SIGNAL_HORMONE TR VARIANT D355R HOMO SAPIENS THYROID HORMONE RECEPTOR LIGAND BINDING DOMAIN D355R MUTANT HOMODIMER ALTERNATIVE SPLICING DEAFNESS DISEASE MUTATION DNA-BINDING METAL-BINDING NUCLEUS POLYMORPHISMRECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGER HORMONE TRANSCRIPTION RECEPTOR
Ref.: MOLECULAR BASIS FOR DIMER FORMATION OF TRBETA VARIANT D355R. PROTEINS V. 75 111 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4HY A:500;
B:500;
Valid;
Valid;
none;
none;
submit data
621.932 C14 H9 I3 O4 c1cc(...
SO4 B:501;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N46 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HUMAN TR BETA LIGAND-BINDING DOMAIN COM WITH A POTENT SUBTYPE-SELECTIVE THYROMIMETIC HOMO SAPIENS TRANSCRIPTION
Ref.: DISCOVERY OF A NOVEL SERIES OF 6-AZAURACIL-BASED TH HORMONE RECEPTOR LIGANDS: POTENT, TRBETA SUBTYPE-SE THYROMIMETICS BIOORG.MED.CHEM.LETT. V. 13 379 2003
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
2 2PIN - LEG C15 H20 O CCCCCCc1cc....
3 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
4 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
5 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
6 1NQ2 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
7 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
8 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
9 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 3JZB ic50 ~ 0.1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
2 4LNW - T3 C15 H12 I3 N O4 c1cc(c(cc1....
3 2H79 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
4 3ILZ - B72 C20 H24 O4 Cc1cc(cc(c....
5 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
6 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
7 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
8 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
9 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
10 2PIN - LEG C15 H20 O CCCCCCc1cc....
11 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
12 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
13 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
14 1NQ2 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
15 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
16 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
17 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 3JZB ic50 ~ 0.1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
2 4LNW - T3 C15 H12 I3 N O4 c1cc(c(cc1....
3 2H79 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
4 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
5 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
6 3LBD - 9CR C20 H28 O2 CC1=C(C(CC....
7 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
8 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
9 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
10 1NQ2 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
11 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
12 4LBD - 961 C23 H26 F N O4 CC1(CCC(c2....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4HY; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 4HY 1 1
2 T3 0.644068 0.736842
3 T4A 0.611111 1
4 T33 0.422535 0.736842
5 IH5 0.405797 0.848485
Similar Ligands (3D)
Ligand no: 1; Ligand: 4HY; Similar ligands found: 23
No: Ligand Similarity coefficient
1 T44 0.9315
2 KFS 0.9087
3 OEF 0.9070
4 W1G 0.9046
5 HGK 0.9019
6 PV4 0.9007
7 IO2 0.8955
8 B72 0.8872
9 VIB 0.8829
10 E9P 0.8784
11 JW2 0.8725
12 FT2 0.8666
13 QTJ 0.8646
14 AT2 0.8637
15 5PP 0.8635
16 A11 0.8624
17 FT3 0.8613
18 EWD 0.8602
19 QTK 0.8563
20 43F 0.8560
21 RCF 0.8534
22 9HK 0.8521
23 JA3 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N46; Ligand: PFA; 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: 1n46.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1N46; Ligand: PFA; 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: 1n46.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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