Receptor
PDB id Resolution Class Description Source Keywords
3KMR 1.8 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF RARALPHA LIGAND BINDING DOMAIN IN COMPL AGONIST LIGAND (AM580) AND A COACTIVATOR FRAGMENT HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR LIGAND BINDING DOMAINBINDING METAL-BINDING NUCLEUS PHOSPHOPROTEIN PROTO-ONCORECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC-FINACTIVATOR ACYLTRANSFERASE ISOPEPTIDE BOND TRANSFERASE
Ref.: A UNIQUE SECONDARY-STRUCTURE SWITCH CONTROLS CONSTI GENE REPRESSION BY RETINOIC ACID RECEPTOR. NAT.STRUCT.MOL.BIOL. V. 17 801 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EQN A:1;
 Valid;
 none;
 submit data
351.439 C22 H25 N O3 CC1(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KMR 1.8 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF RARALPHA LIGAND BINDING DOMAIN IN COMPL AGONIST LIGAND (AM580) AND A COACTIVATOR FRAGMENT HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR LIGAND BINDING DOMAINBINDING METAL-BINDING NUCLEUS PHOSPHOPROTEIN PROTO-ONCORECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC-FINACTIVATOR ACYLTRANSFERASE ISOPEPTIDE BOND TRANSFERASE
Ref.: A UNIQUE SECONDARY-STRUCTURE SWITCH CONTROLS CONSTI GENE REPRESSION BY RETINOIC ACID RECEPTOR. NAT.STRUCT.MOL.BIOL. V. 17 801 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 3KMR - EQN C22 H25 N O3 CC1(CCC(c2....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 3KMR - EQN C22 H25 N O3 CC1(CCC(c2....
2 6SSQ - 754 C26 H36 O3 CCCOc1cc2c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 3KMR - EQN C22 H25 N O3 CC1(CCC(c2....
2 6SSQ - 754 C26 H36 O3 CCCOc1cc2c....
3 4DM8 - REA C20 H28 O2 CC1=C(C(CC....
4 4DM6 - TTB C24 H28 O2 C/C(=Cc1cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EQN; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 EQN 1 1
2 TTB 0.515152 0.615385
3 156 0.5 0.684211
4 564 0.457143 0.702703
5 254 0.432432 0.636364
6 BMS 0.414894 0.857143
7 961 0.407407 0.8
8 394 0.407407 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: EQN; Similar ligands found: 12
No: Ligand Similarity coefficient
1 UV8 0.9353
2 B1H 0.8970
3 FKR 0.8933
4 6NE 0.8925
5 E0R 0.8896
6 B1K 0.8824
7 B0W 0.8813
8 B0Z 0.8807
9 SKY 0.8785
10 R13 0.8703
11 KS3 0.8662
12 57X 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KMR; Ligand: EQN; 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: 3kmr.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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