Receptor
PDB id Resolution Class Description Source Keywords
4whg 2.18 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF TR3 LBD IN COMPLEX WITH MOLECULE 3 HOMO SAPIENS LBD TRANSCRIPTION
Ref.: INDUCTION OF AUTOPHAGIC DEATH IN CANCER CELLS BY AG TR3 AND ATTENUATING AKT2 ACTIVITY CHEM.BIOL. V. 22 1040 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:303;
A:305;
A:304;
A:301;
B:301;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
3NB A:302;
 Valid;
 none;
 submit data
252.306 C14 H20 O4 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4REF 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF TR3 LBD_L449W IN COMPLEX WITH MOLECULE HOMO SAPIENS LBD TRANSCRIPTION
Ref.: INDUCTION OF AUTOPHAGIC DEATH IN CANCER CELLS BY AG TR3 AND ATTENUATING AKT2 ACTIVITY CHEM.BIOL. V. 22 1040 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4WHG - 3NB C14 H20 O4 CCCCCCCC(=....
2 4RE8 - 3MJ C18 H28 O4 CCCCCCCCCC....
3 4REF - 3N0 C12 H16 O4 CCCCCC(=O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4WHG - 3NB C14 H20 O4 CCCCCCCC(=....
2 4RE8 - 3MJ C18 H28 O4 CCCCCCCCCC....
3 4REF - 3N0 C12 H16 O4 CCCCCC(=O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4WHG - 3NB C14 H20 O4 CCCCCCCC(=....
2 4RE8 - 3MJ C18 H28 O4 CCCCCCCCCC....
3 4REF - 3N0 C12 H16 O4 CCCCCC(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3NB; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 3NB 1 1
2 3MJ 0.974359 1
3 3N0 0.825 0.941176
Similar Ligands (3D)
Ligand no: 1; Ligand: 3NB; Similar ligands found: 17
No: Ligand Similarity coefficient
1 JWH 0.9114
2 HTF 0.9050
3 BOG 0.9023
4 JZR 0.9004
5 KWK 0.8889
6 BHG 0.8789
7 D9Q 0.8781
8 HT5 0.8761
9 PW8 0.8753
10 JWW 0.8725
11 2JP 0.8690
12 32F 0.8679
13 PWH 0.8662
14 1Q1 0.8635
15 OPD 0.8626
16 PW5 0.8550
17 1UW 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4REF; Ligand: 3N0; 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: 4ref.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4REF; Ligand: 3N0; 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: 4ref.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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