Receptor
PDB id Resolution Class Description Source Keywords
7bqo 1.53 Å NON-ENZYME: OTHER THE STRUCTURE OF HPII IN COMPLEX WITH ITS SUBSTRATE ANALOGUE HYMENOSCYPHUS SCUTULA PERICYCLASE BIOSYNTHETIC PROTEIN
Ref.: AN ENZYMATIC ALDER-ENE REACTION. NATURE V. 586 64 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F56 A:501;
 Valid;
 none;
 submit data
263.332 C15 H21 N O3 C/C=C...
IMD A:502;
 Invalid;
 none;
 submit data
69.085 C3 H5 N2 c1c[n...
GOL A:503;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
B3P A:504;
 Invalid;
 none;
 submit data
282.334 C11 H26 N2 O6 C(CNC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7BQO 1.53 Å NON-ENZYME: OTHER THE STRUCTURE OF HPII IN COMPLEX WITH ITS SUBSTRATE ANALOGUE HYMENOSCYPHUS SCUTULA PERICYCLASE BIOSYNTHETIC PROTEIN
Ref.: AN ENZYMATIC ALDER-ENE REACTION. NATURE V. 586 64 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 7BQO - F56 C15 H21 N O3 C/C=C/C[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 7BQL - F5F C15 H21 N O2 C[C@@H]1C[....
2 7BQK - F56 C15 H21 N O3 C/C=C/C[C@....
3 7BQO - F56 C15 H21 N O3 C/C=C/C[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 7BQL - F5F C15 H21 N O2 C[C@@H]1C[....
2 7BQK - F56 C15 H21 N O3 C/C=C/C[C@....
3 7BQO - F56 C15 H21 N O3 C/C=C/C[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: F56; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 F56 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: F56; 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 : 7BQO; Ligand: F56; 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: 7bqo.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 7BQO; Ligand: F56; 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: 7bqo.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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