Receptor
PDB id Resolution Class Description Source Keywords
4DM8 2.3 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF RARB LBD IN COMPLEX WITH 9CIS RETINOIC HOMO SAPIENS NUCLEAR RECEPTOR RARB 9CIS RETINOIC ACID ALPHA HELICAL SATRANSCRIPTION FACTOR RETINOIC ACID TRANSCRIPTION-PROTEIN COMPLEX
Ref.: STRUCTURAL BASIS FOR A MOLECULAR ALLOSTERIC CONTROL MECHANISM OF COFACTOR BINDING TO NUCLEAR RECEPTORS. PROC.NATL.ACAD.SCI.USA V. 109 E588 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
REA A:501;
B:1501;
 Valid;
Valid;
 none;
none;
 submit data
300.435 C20 H28 O2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DM8 2.3 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF RARB LBD IN COMPLEX WITH 9CIS RETINOIC HOMO SAPIENS NUCLEAR RECEPTOR RARB 9CIS RETINOIC ACID ALPHA HELICAL SATRANSCRIPTION FACTOR RETINOIC ACID TRANSCRIPTION-PROTEIN COMPLEX
Ref.: STRUCTURAL BASIS FOR A MOLECULAR ALLOSTERIC CONTROL MECHANISM OF COFACTOR BINDING TO NUCLEAR RECEPTORS. PROC.NATL.ACAD.SCI.USA V. 109 E588 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 4DM8 - REA C20 H28 O2 CC1=C(C(CC....
2 4DM6 - TTB C24 H28 O2 C/C(=Cc1cc....
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 4DM8 - REA C20 H28 O2 CC1=C(C(CC....
2 4DM6 - TTB C24 H28 O2 C/C(=Cc1cc....
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: REA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 9CR 1 1
2 REA 1 1
3 BCR 0.724138 0.730769
4 RET 0.704918 0.84
5 AZE 0.7 0.76
6 RTL 0.671875 0.758621
7 ECH 0.589041 0.724138
8 45D 0.410959 0.677419
9 QVM 0.402597 0.724138
Similar Ligands (3D)
Ligand no: 1; Ligand: REA; Similar ligands found: 17
No: Ligand Similarity coefficient
1 4XW 0.9572
2 OXR 0.9413
3 R12 0.9405
4 ETR 0.9379
5 RNE 0.9273
6 R13 0.9166
7 1O8 0.8916
8 2W0 0.8879
9 R4M 0.8869
10 156 0.8733
11 2VR 0.8721
12 29V 0.8699
13 2VP 0.8691
14 9RB 0.8675
15 7CE 0.8637
16 CWC 0.8614
17 B0Z 0.8599
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DM8; Ligand: REA; 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: 4dm8.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DM8; Ligand: REA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4dm8.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback