Receptor
PDB id Resolution Class Description Source Keywords
4LBD 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE LIGAND-BINDING DOMAIN OF THE HUMAN RETINOIC ACID RECEPTOR GAMMA BOUND TO THE SYNTHETIC AGONIST BMS961 HOMO SAPIENS NUCLEAR RECEPTOR RETINOIC ACID RECEPTOR ALL-TRANS RETINOIC ACID LIGAND-BINDING DOMAIN COMPLEX HOLO FORM TRANSCRIPTION REGULATION LIGAND-DEPENDENT ACTIVE CONFORMATION STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS
Ref.: CONFORMATIONAL ADAPTATION OF AGONISTS TO THE HUMAN NUCLEAR RECEPTOR RAR GAMMA. NAT.STRUCT.BIOL. V. 5 199 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
961 A:1;
Valid;
none;
submit data
399.455 C23 H26 F N O4 CC1(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2LBD 2.06 Å NON-ENZYME: TRANSCRIPT_TRANSLATE LIGAND-BINDING DOMAIN OF THE HUMAN RETINOIC ACID RECEPTOR GAMMA BOUND TO ALL-TRANS RETINOIC ACID HOMO SAPIENS NUCLEAR RECEPTOR RETINOIC ACID RECEPTOR ALL-TRANS RETINOIC ACID LIGAND-BINDING DOMAIN COMPLEX HOLO FORM TRANSCRIPTION REGULATION LIGAND-DEPENDENT ACTIVE CONFORMATION STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS
Ref.: CRYSTAL STRUCTURE OF THE RAR-GAMMA LIGAND-BINDING DOMAIN BOUND TO ALL-TRANS RETINOIC ACID. NATURE V. 378 681 1995
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 2LBD - REA C20 H28 O2 CC1=C(C(CC....
2 4LBD - 961 C23 H26 F N O4 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: 961; 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: 961; Similar ligands found: 5
No: Ligand Similarity coefficient
1 156 0.9494
2 254 0.9298
3 564 0.9222
4 7BE 0.9066
5 TTB 0.8827
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2LBD; Ligand: REA; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2lbd.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC 4.36681
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