Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3N0 A:302;
Valid;
none;
submit data
224.253 C12 H16 O4 CCCCC...
GOL A:303;
A:304;
A:301;
B:301;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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 263 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 196 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 171 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
Ligand no: 1; Ligand: 3N0; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3N0 1 1
2 3NB 0.825 0.941176
3 3MJ 0.804878 0.941176
4 EGR 0.404255 0.694444
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4REF; Ligand: 3N0; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 4ref.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OW4 2AN 0.007674 0.40901 1.55039
2 2ALG DAO 0.00283 0.44128 3.26087
3 2XMY CDK 0.0463 0.41319 3.51562
4 2BCG GER 0.006679 0.41644 3.90625
5 5FQK 6NT 0.01826 0.40048 6.25
6 3R3V FAH 0.01773 0.4025 7.8125
7 3CHT 4NB 0.01478 0.40574 8.59375
Pocket No.: 2; Query (leader) PDB : 4REF; Ligand: 3N0; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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