Receptor
PDB id Resolution Class Description Source Keywords
3I9U 2.25 Å EC: 1.14.99.3 CRYSTAL STRUCTURE OF THE RAT HEME OXYGENASE (HO-1) IN COMPLE HEME BINDING DITHIOERYTHRITOL (DTE) RATTUS NORVEGICUS HEME OXYGENASE INHIBITOR ISOZYME OXIDOREDUCTASE ENDOPLASRETICULUM HEME IRON METAL-BINDING MICROSOME PHOSPHOPRO
Ref.: DIOXYGEN ACTIVATION FOR THE SELF-DEGRADATION OF HEM REACTION MECHANISM AND REGULATION OF HEME OXYGENASE INORG.CHEM. V. 49 3602 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTU A:2001;
Valid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
HEM A:300;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3I9U 2.25 Å EC: 1.14.99.3 CRYSTAL STRUCTURE OF THE RAT HEME OXYGENASE (HO-1) IN COMPLE HEME BINDING DITHIOERYTHRITOL (DTE) RATTUS NORVEGICUS HEME OXYGENASE INHIBITOR ISOZYME OXIDOREDUCTASE ENDOPLASRETICULUM HEME IRON METAL-BINDING MICROSOME PHOSPHOPRO
Ref.: DIOXYGEN ACTIVATION FOR THE SELF-DEGRADATION OF HEM REACTION MECHANISM AND REGULATION OF HEME OXYGENASE INORG.CHEM. V. 49 3602 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3I9U - DTU C4 H10 O2 S2 C([C@H]([C....
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 3I9U - DTU C4 H10 O2 S2 C([C@H]([C....
2 3HOK ic50 = 2.1 uM Q80 C22 H21 Cl F3 N3 O2 S c1cc(ccc1C....
3 3K4F - Q86 C12 H13 N3 O c1ccc(cc1)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5UCA - DAO C12 H24 O2 CCCCCCCCCC....
2 5UC9 - MYR C14 H28 O2 CCCCCCCCCC....
3 3I9U - DTU C4 H10 O2 S2 C([C@H]([C....
4 3HOK ic50 = 2.1 uM Q80 C22 H21 Cl F3 N3 O2 S c1cc(ccc1C....
5 3K4F - Q86 C12 H13 N3 O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DTU; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 DTT 1 1
2 DTU 1 1
3 DTV 1 1
4 DTO 0.5 0.703704
5 SGM 0.4375 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3I9U; Ligand: DTU; 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: 3i9u.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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