Receptor
PDB id Resolution Class Description Source Keywords
1FD0 1.38 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE RARGAMMA-SELECTIVE R ETINOID SR11254 HOMO SAPIENS ISOTYPE SELECTIVITY RETINOID LIGAND COMPLEXES DRUG DESIGNANTIPARALLEL ALPHA-HELICAL SANDWICH FOLD CH...O HYDROGEN BOND STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS GENE REGULATION
Ref.: C-H...O HYDROGEN BONDS IN THE NUCLEAR RECEPTOR RARGAMMA--A POTENTIAL TOOL FOR DRUG SELECTIVITY. STRUCTURE V. 10 1197 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
254 A:450;
Valid;
none;
Kd ~ 4 nM
401.497 C26 H27 N O3 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 RECEPTOR HRAR: THE COMPLEX WITH THE PANAGONIST RETINOID B MS181156 HOMO SAPIENS ISOTYPE SELECTIVITY RETINOID LIGAND COMPLEXES DRUG DESIGNANTIPARALLEL ALPHA-HELICAL SANDWICH FOLD STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS GENE REGULATION
Ref.: STRUCTURAL BASIS FOR ISOTYPE SELECTIVITY OF THE HUMAN 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 291 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 - REA 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 247 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 - REA 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 (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3ILZ - B72 C20 H24 O4 Cc1cc(cc(c....
2 1FCZ Kd = 0.6 nM 156 C24 H26 O3 CC1(CCC(c2....
3 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
4 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
5 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
6 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
7 6FX0 - E9T C27 H26 O3 c1cc(cc2c1....
8 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
9 2PIN - LEG C15 H20 O CCCCCCc1cc....
10 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
11 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
12 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
13 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
14 2LBD - REA C20 H28 O2 CC1=C(C(CC....
15 4LBD - 961 C23 H26 F N O4 CC1(CCC(c2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 254; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 254 1 1
2 564 0.65625 0.657895
3 184 0.513514 0.702703
4 TTB 0.464789 0.615385
5 156 0.452055 0.641026
6 EQN 0.432432 0.636364
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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