Receptor
PDB id Resolution Class Description Source Keywords
4MGB 1.85 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH TCBPA HOMO SAPIENS LIGAND-BINDING DOMAIN OF NUCLEAR HORMONE RECEPTOR HORMONE R
Ref.: STRUCTURAL AND FUNCTIONAL PROFILING OF ENVIRONMENTA FOR ESTROGEN RECEPTORS. ENVIRON.HEALTH PERSPECT. V. 122 1306 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XDH A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
366.067 C15 H12 Cl4 O2 CC(C)...
GOL B:603;
B:602;
Invalid;
Invalid;
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
4MGB 1.85 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HERA-LBD (Y537S) IN COMPLEX WITH TCBPA HOMO SAPIENS LIGAND-BINDING DOMAIN OF NUCLEAR HORMONE RECEPTOR HORMONE R
Ref.: STRUCTURAL AND FUNCTIONAL PROFILING OF ENVIRONMENTA FOR ESTROGEN RECEPTORS. ENVIRON.HEALTH PERSPECT. V. 122 1306 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 4MGA - 27L C14 H22 O CC(C)(C)CC....
2 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
3 5WGD - EST C18 H24 O2 C[C@]12CC[....
4 3UU7 - 2OH C15 H16 O2 CC(C)(c1cc....
5 3UUA - 0CZ C15 H10 F6 O2 c1cc(ccc1C....
6 4TUZ - 36J C18 H24 O5 C[C@H]1CCC....
7 4MGD - 27N C14 H11 Cl3 O2 c1cc(ccc1C....
8 4MG8 - 27J C18 H26 O5 C[C@H]1CCC....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4MGA - 27L C14 H22 O CC(C)(C)CC....
2 4MGB - XDH C15 H12 Cl4 O2 CC(C)(c1cc....
3 5WGD - EST C18 H24 O2 C[C@]12CC[....
4 5DXE - EST C18 H24 O2 C[C@]12CC[....
5 3UU7 - 2OH C15 H16 O2 CC(C)(c1cc....
6 3UUA - 0CZ C15 H10 F6 O2 c1cc(ccc1C....
7 4TUZ - 36J C18 H24 O5 C[C@H]1CCC....
8 5HYR - EST C18 H24 O2 C[C@]12CC[....
9 4MGD - 27N C14 H11 Cl3 O2 c1cc(ccc1C....
10 4MG8 - 27J C18 H26 O5 C[C@H]1CCC....
11 5DXG - EST C18 H24 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XDH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 XDH 1 1
2 XDI 0.424242 0.928571
3 T6C 0.4 0.62963
4 PCQ 0.4 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MGB; Ligand: XDH; 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: 4mgb.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4MGB; Ligand: XDH; 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: 4mgb.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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