Receptor
PDB id Resolution Class Description Source Keywords
5EUD 2.24 Å EC: 4.-.-.- S1P LYASE BACTERIAL SURROGATE BOUND TO N-(1-(4-(3-HYDROXYPRO YL)PHENYL)-2-((4-METHOXY-2,5-DIMETHYLBENZYL)AMINO)ETHYL)-5-M ETHYLISOXAZOLE-3-CARBOXAMIDE SYMBIOBACTERIUM THERMOPHILUM (STRAIN T14863) S1P LYASE BACTERIAL SURROGATE LYASE
Ref.: CREATION OF A S1P LYASE BACTERIAL SURROGATE FOR STRUCTURE-BASED DRUG DESIGN. BIOORG.MED.CHEM.LETT. V. 26 2293 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:601;
B:601;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
5S6 A:603;
A:602;
Valid;
Valid;
none;
none;
ic50 = 0.15 uM
447.526 C26 H29 N3 O4 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EUD 2.24 Å EC: 4.-.-.- S1P LYASE BACTERIAL SURROGATE BOUND TO N-(1-(4-(3-HYDROXYPRO YL)PHENYL)-2-((4-METHOXY-2,5-DIMETHYLBENZYL)AMINO)ETHYL)-5-M ETHYLISOXAZOLE-3-CARBOXAMIDE SYMBIOBACTERIUM THERMOPHILUM (STRAIN T14863) S1P LYASE BACTERIAL SURROGATE LYASE
Ref.: CREATION OF A S1P LYASE BACTERIAL SURROGATE FOR STRUCTURE-BASED DRUG DESIGN. BIOORG.MED.CHEM.LETT. V. 26 2293 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 5EUD ic50 = 0.15 uM 5S6 C26 H29 N3 O4 Cc1cc(c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 59 families.
1 5EUD ic50 = 0.15 uM 5S6 C26 H29 N3 O4 Cc1cc(c(cc....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Q6R ic50 = 0.21 uM 30J C26 H23 Cl N6 C[C@@H]1CN....
2 5EUD ic50 = 0.15 uM 5S6 C26 H29 N3 O4 Cc1cc(c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5S6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5S6 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5S6; 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 : 5EUD; Ligand: 5S6; 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: 5eud.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5EUD; Ligand: 5S6; 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: 5eud.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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