Receptor
PDB id Resolution Class Description Source Keywords
4MC3 1.5 Å EC: 4.2.3.- HEDYCARYOL SYNTHASE IN COMPLEX WITH NEROLIDOL KITASATOSPORA SETAE CYCLASE TERPENOID TERPENE ALPHA DOMAIN CLASS I HELIX BREADIPOL SURROGATE LYASE
Ref.: HEDYCARYOL SYNTHASE IN COMPLEX WITH NEROLIDOL REVEA TERPENE CYCLASE MECHANISM. CHEMBIOCHEM V. 15 213 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
28U A:401;
 Valid;
 none;
 submit data
222.366 C15 H26 O CC(=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MC3 1.5 Å EC: 4.2.3.- HEDYCARYOL SYNTHASE IN COMPLEX WITH NEROLIDOL KITASATOSPORA SETAE CYCLASE TERPENOID TERPENE ALPHA DOMAIN CLASS I HELIX BREADIPOL SURROGATE LYASE
Ref.: HEDYCARYOL SYNTHASE IN COMPLEX WITH NEROLIDOL REVEA TERPENE CYCLASE MECHANISM. CHEMBIOCHEM V. 15 213 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4MC3 - 28U C15 H26 O CC(=CCCC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4MC3 - 28U C15 H26 O CC(=CCCC(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4MC3 - 28U C15 H26 O CC(=CCCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 28U; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 28U 1 1
2 N1S 0.466667 0.633333
3 ELX 0.466667 0.633333
4 FOF 0.466667 0.633333
5 FOH 0.466667 0.633333
6 GER 0.444444 0.615385
7 FAR 0.444444 0.615385
8 64Z 0.44186 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: 28U; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MC3; Ligand: 28U; 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: 4mc3.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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