Receptor
PDB id Resolution Class Description Source Keywords
1EXA 1.59 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ENANTIOMER DISCRIMINATION ILLUSTRATED BY CRYSTAL STRUCTURES OF THE HUMAN RETINOIC ACID RECEPTOR HRARGAMMA LIGAND B INDING DOMAIN: THE COMPLEX WITH THE ACTIVE R-ENANTIOMER BM S270394. HOMO SAPIENS ENANTIOMER DISCRIMINATION RETINOID LIGAND COMPLEXES ANTIPARALLEL ALPHA-HELICAL SANDWICH FOLD STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS GENE REGULATION
Ref.: ENANTIOMER DISCRIMINATION ILLUSTRATED BY HIGH-RESOLUTION CRYSTAL STRUCTURES OF THE HUMAN NUCLEAR RECEPTOR HRARGAMMA. PROC.NATL.ACAD.SCI.USA V. 97 6322 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
394 A:450;
 Valid;
 none;
 submit data
399.455 C23 H26 F N O4 CC1(C...
LMU A:451;
 Invalid;
 none;
 submit data
510.615 C24 H46 O11 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FCZ 1.38 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEP THE COMPLEX WITH THE PANAGONIST RETINOID BMS181156 HOMO SAPIENS ISOTYPE SELECTIVITY RETINOID LIGAND COMPLEXES DRUG DESIGNANTIPARALLEL ALPHA-HELICAL SANDWICH FOLD STRUCTURAL PROTEOEUROPE SPINE STRUCTURAL GENOMICS GENE REGULATION
Ref.: STRUCTURAL BASIS FOR ISOTYPE SELECTIVITY OF THE HUM RETINOIC ACID NUCLEAR RECEPTOR. J.MOL.BIOL. V. 302 155 2000
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 1FCZ Kd = 0.6 nM 156 C24 H26 O3 CC1(CCC(c2....
2 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
3 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
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 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
8 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 1FCZ Kd = 0.6 nM 156 C24 H26 O3 CC1(CCC(c2....
2 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
3 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
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 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
8 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
9 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
10 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
11 2LBD - REA C20 H28 O2 CC1=C(C(CC....
12 4LBD - 961 C23 H26 F N O4 CC1(CCC(c2....
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: 394; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 961 1 1
2 394 1 1
3 184 0.5 0.6
4 EQN 0.407407 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: 394; Similar ligands found: 4
No: Ligand Similarity coefficient
1 156 0.9446
2 564 0.9276
3 254 0.9193
4 7BE 0.8723
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FCZ; Ligand: 156; 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: 1fcz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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