Receptor
PDB id Resolution Class Description Source Keywords
3A16 1.6 Å EC: 4.99.1.5 CRYSTAL STRUCTURE OF ALDOXIME DEHYDRATASE (OXDRE) IN COMPLEX WITH PROPIONALDOXIME RHODOCOCCUS ERYTHROPOLIS BETA BARREL HEME PROTEIN LYASE
Ref.: X-RAY CRYSTAL STRUCTURE OF MICHAELIS COMPLEX OF ALDOXIME DEHYDRATASE J.BIOL.CHEM. V. 284 32089 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:354;
B:354;
C:354;
D:354;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MG B:356;
D:356;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
PXO A:355;
B:355;
C:355;
D:355;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
73.094 C3 H7 N O CCC=N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A16 1.6 Å EC: 4.99.1.5 CRYSTAL STRUCTURE OF ALDOXIME DEHYDRATASE (OXDRE) IN COMPLEX WITH PROPIONALDOXIME RHODOCOCCUS ERYTHROPOLIS BETA BARREL HEME PROTEIN LYASE
Ref.: X-RAY CRYSTAL STRUCTURE OF MICHAELIS COMPLEX OF ALDOXIME DEHYDRATASE J.BIOL.CHEM. V. 284 32089 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3A16 - PXO C3 H7 N O CCC=N/O
2 3A17 - BXO C4 H9 N O CCCC=N/O
3 3A18 - BXO C4 H9 N O CCCC=N/O
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3A16 - PXO C3 H7 N O CCC=N/O
2 3A17 - BXO C4 H9 N O CCCC=N/O
3 3A18 - BXO C4 H9 N O CCCC=N/O
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3A16 - PXO C3 H7 N O CCC=N/O
2 3A17 - BXO C4 H9 N O CCCC=N/O
3 3A18 - BXO C4 H9 N O CCCC=N/O
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PXO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PXO 1 1
2 BXO 0.526316 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A16; Ligand: PXO; 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: 3a16.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3A16; Ligand: PXO; 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: 3a16.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3A16; Ligand: PXO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3a16.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3A16; Ligand: PXO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3a16.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback