Receptor
PDB id Resolution Class Description Source Keywords
3B99 2.5 Å EC: 5.3.99.4 CRYSTAL STRUCTURE OF ZEBRAFISH PROSTACYCLIN SYNTHASE (CYTOCH 8A1) IN COMPLEX WITH SUBSTRATE ANALOG U51605 DANIO RERIO PROSTACYCLIN SYNTHASE CYTOCHROME P450 8A1 CYP8A1 SUBSTRATENZYME COMPLEX ISOMERASE
Ref.: STRUCTURES OF PROSTACYCLIN SYNTHASE AND ITS COMPLEX SUBSTRATE ANALOG AND INHIBITOR REVEAL A LIGAND-SPEC CONFORMATION CHANGE J.BIOL.CHEM. V. 283 2917 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:600;
B:600;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
U51 A:700;
A:701;
A:702;
B:700;
B:701;
B:702;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 Kd = 1.9 uM
332.48 C20 H32 N2 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B99 2.5 Å EC: 5.3.99.4 CRYSTAL STRUCTURE OF ZEBRAFISH PROSTACYCLIN SYNTHASE (CYTOCH 8A1) IN COMPLEX WITH SUBSTRATE ANALOG U51605 DANIO RERIO PROSTACYCLIN SYNTHASE CYTOCHROME P450 8A1 CYP8A1 SUBSTRATENZYME COMPLEX ISOMERASE
Ref.: STRUCTURES OF PROSTACYCLIN SYNTHASE AND ITS COMPLEX SUBSTRATE ANALOG AND INHIBITOR REVEAL A LIGAND-SPEC CONFORMATION CHANGE J.BIOL.CHEM. V. 283 2917 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B99 Kd = 1.9 uM U51 C20 H32 N2 O2 CCCCCC/C=C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B99 Kd = 1.9 uM U51 C20 H32 N2 O2 CCCCCC/C=C....
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 3B6H Kd = 3.4 uM MXD C9 H15 N5 O c1c([n+](c....
2 3B99 Kd = 1.9 uM U51 C20 H32 N2 O2 CCCCCC/C=C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: U51; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 U51 1 1
2 U46 0.43956 0.64
3 PWZ 0.419355 0.64
Similar Ligands (3D)
Ligand no: 1; Ligand: U51; 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 : 3B99; Ligand: U51; 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: 3b99.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3B99; Ligand: U51; 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: 3b99.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3B99; Ligand: U51; 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: 3b99.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3B99; Ligand: U51; 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: 3b99.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3B99; Ligand: U51; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3b99.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3B99; Ligand: U51; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3b99.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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