Receptor
PDB id Resolution Class Description Source Keywords
4IMO 1.88 Å EC: 5.3.99.2 CRYSTAL STRUCTURE OF WILD TYPE HUMAN LIPOCALIN PGDS IN COMPL SUBSTRATE ANALOG U44069 HOMO SAPIENS BETA BARREL ISOMERASE ENDOPLASMIC RETICULUM
Ref.: STRUCTURAL AND DYNAMIC INSIGHTS INTO SUBSTRATE BIND CATALYSIS OF HUMAN LIPOCALIN PROSTAGLANDIN D SYNTHA J.LIPID RES. V. 54 1630 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SCN A:204;
A:203;
Invalid;
Invalid;
none;
none;
submit data
58.082 C N S C(#N)...
PWZ A:202;
A:201;
Valid;
Valid;
none;
none;
submit data
350.492 C21 H34 O4 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IMO 1.88 Å EC: 5.3.99.2 CRYSTAL STRUCTURE OF WILD TYPE HUMAN LIPOCALIN PGDS IN COMPL SUBSTRATE ANALOG U44069 HOMO SAPIENS BETA BARREL ISOMERASE ENDOPLASMIC RETICULUM
Ref.: STRUCTURAL AND DYNAMIC INSIGHTS INTO SUBSTRATE BIND CATALYSIS OF HUMAN LIPOCALIN PROSTAGLANDIN D SYNTHA J.LIPID RES. V. 54 1630 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4IMO - PWZ C21 H34 O4 CCCCC[C@@H....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ORR - PE3 C28 H58 O15 C(COCCOCCO....
2 4IMO - PWZ C21 H34 O4 CCCCC[C@@H....
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 4ORR - PE3 C28 H58 O15 C(COCCOCCO....
2 4IMO - PWZ C21 H34 O4 CCCCC[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PWZ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 PWZ 1 1
2 U46 0.698795 1
3 PG2 0.539326 0.714286
4 U51 0.419355 0.64
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IMO; Ligand: PWZ; 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: 4imo.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4IMO; Ligand: PWZ; 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: 4imo.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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