Receptor
PDB id Resolution Class Description Source Keywords
3JZB 2.01 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF TR-ALFA BOUND TO THE SELECTIVE THYROMIM HOMO SAPIENS TRIAC TR THYROID ENTROPY DNA-BINDING METAL-BINDING NUCRECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC-FIN
Ref.: GAINING LIGAND SELECTIVITY IN THYROID HORMONE RECEP ENTROPY. PROC.NATL.ACAD.SCI.USA V. 106 20717 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4HY A:1;
Valid;
none;
ic50 ~ 0.1 nM
621.932 C14 H9 I3 O4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JZB 2.01 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF TR-ALFA BOUND TO THE SELECTIVE THYROMIM HOMO SAPIENS TRIAC TR THYROID ENTROPY DNA-BINDING METAL-BINDING NUCRECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC-FIN
Ref.: GAINING LIGAND SELECTIVITY IN THYROID HORMONE RECEP ENTROPY. PROC.NATL.ACAD.SCI.USA V. 106 20717 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 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....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 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 (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 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 1FCZ Kd = 0.6 nM 156 C24 H26 O3 CC1(CCC(c2....
5 3LBD - REA C20 H28 O2 CC1=C(C(CC....
6 1NQ2 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JZB; Ligand: 4HY; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 3jzb.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TV5 N8E 0.02147 0.41596 3.37079
2 2X1L MET 0.02336 0.41208 3.37079
3 4B7P 9UN 0.01053 0.4006 3.47826
4 2YJP CYS 0.03831 0.40374 5.24345
5 3GYT DL4 0.000823 0.41188 12.7049
6 2QZO KN1 0.0003704 0.4074 19.7674
7 2BJ4 OHT 0.0007291 0.40586 20.2381
8 3UU7 2OH 0.01813 0.41986 20.3187
9 3UUA 0CZ 0.00005441 0.40884 20.3187
10 3UUD EST 0.0002383 0.40506 20.3187
11 5AAV GW5 0.003901 0.42516 20.6349
12 2QE4 JJ3 0.0007372 0.45292 20.9677
13 2I0G I0G 0.001225 0.44282 22.5681
14 3BQD DAY 0.00002097 0.46035 22.7451
15 1U3R 338 0.000408 0.40508 24.0664
16 1YOK P6L 0.005131 0.40434 25
17 2P4Y C03 0.003815 0.4223 32.5843
18 3G9E RO7 0.00181 0.41989 32.5843
19 3KDU NKS 0.007205 0.40913 32.5843
20 5HCV 60R 0.0004058 0.41216 33.8521
21 2A3I C0R 0.0002188 0.42602 34.3874
22 4POJ 2VP 0.001056 0.40879 35.0649
23 2E2R 2OH 0.0001455 0.46452 40.9836
24 4DK7 0KS 0.0002843 0.47545 43.7247
25 1DB1 VDX 0.00006069 0.47651 45.5598
26 4DM8 REA 0.0000036 0.49465 45.6929
27 1XAP TTB 0.00003677 0.45098 45.6929
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