Receptor
PDB id Resolution Class Description Source Keywords
3HOK 2.19 Å EC: 1.14.99.3 X-RAY CRYSTAL STRUCTURE OF HUMAN HEME OXYGENASE-1 WITH (2R, 4S)-2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL) M ETHYL]-4[((5-TRIFLUOROMETHYLPYRIDIN-2-YL)THIO)METHYL]-1,3-DI OXOLANE: A NOVEL, INDUCIBLE BINDING MODE HOMO SAPIENS PROTEIN-INHIBITOR COMPLEX ALPHA HELICES ENDOPLASMIC RETICULUM HEME IRON METAL-BINDING MICROSOME OXIDOREDUCTASE PHOSPHOPROTEIN POLYMORPHISM
Ref.: X-RAY CRYSTAL STRUCTURE OF HUMAN HEME OXYGENASE-1 WITH (2R,4S)-2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL]-4[((5-TRIFLUOROMETHYLPYRIDIN-2-YL)THIO)METHYL]-1,3-DIOXOLANE: A NOVEL, INDUCIBLE BINDING MODE. J.MED.CHEM. V. 5
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:300;
B:300;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
Q80 B:301;
Valid;
none;
ic50 = 2.1 uM
483.934 C22 H21 Cl F3 N3 O2 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HOK 2.19 Å EC: 1.14.99.3 X-RAY CRYSTAL STRUCTURE OF HUMAN HEME OXYGENASE-1 WITH (2R, 4S)-2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL) M ETHYL]-4[((5-TRIFLUOROMETHYLPYRIDIN-2-YL)THIO)METHYL]-1,3-DI OXOLANE: A NOVEL, INDUCIBLE BINDING MODE HOMO SAPIENS PROTEIN-INHIBITOR COMPLEX ALPHA HELICES ENDOPLASMIC RETICULUM HEME IRON METAL-BINDING MICROSOME OXIDOREDUCTASE PHOSPHOPROTEIN POLYMORPHISM
Ref.: X-RAY CRYSTAL STRUCTURE OF HUMAN HEME OXYGENASE-1 WITH (2R,4S)-2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL]-4[((5-TRIFLUOROMETHYLPYRIDIN-2-YL)THIO)METHYL]-1,3-DIOXOLANE: A NOVEL, INDUCIBLE BINDING MODE. J.MED.CHEM. V. 5
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3HOK ic50 = 2.1 uM Q80 C22 H21 Cl F3 N3 O2 S c1cc(ccc1C....
2 3K4F - Q86 C12 H13 N3 O c1ccc(cc1)....
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 (2D)
Ligand no: 1; Ligand: Q80; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 Q80 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: Q80; 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 : 3HOK; Ligand: Q80; 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: 3hok.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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