Receptor
PDB id Resolution Class Description Source Keywords
1XMU 2.3 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B IN COMPLEX WI ROFLUMILAST HOMO SAPIENS PHOSPHODIESTERASE PDE PDE4B ROFLUMILAST HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY OF DRUGS THAT INH PHOSPHODIESTERASES. STRUCTURE V. 12 2233 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1002;
B:1002;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ROF A:101;
B:102;
Valid;
Valid;
none;
none;
ic50 = 0.84 nM
403.207 C17 H14 Cl2 F2 N2 O3 c1cc(...
ZN A:1001;
B:1001;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XMU 2.3 Å EC: 3.1.4.17 CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B IN COMPLEX WI ROFLUMILAST HOMO SAPIENS PHOSPHODIESTERASE PDE PDE4B ROFLUMILAST HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY OF DRUGS THAT INH PHOSPHODIESTERASES. STRUCTURE V. 12 2233 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1XMU ic50 = 0.84 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1XMU ic50 = 0.84 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1XMU ic50 = 0.84 nM ROF C17 H14 Cl2 F2 N2 O3 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ROF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 ROF 1 1
2 PIL 0.476744 0.773585
3 3GJ 0.456522 0.65625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XMU; Ligand: ROF; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1xmu.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5G57 6M5 42.7778
Pocket No.: 2; Query (leader) PDB : 1XMU; Ligand: ROF; 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: 1xmu.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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