Receptor
PDB id Resolution Class Description Source Keywords
3MDV 2.4 Å EC: 1.14.13.98 CLOTRIMAZOLE COMPLEX OF CYTOCHROME P450 46A1 HOMO SAPIENS CYP46A1 P450 46A1 P450 CLOTRIMAZOLE MONOOXYGENASE METABENZYME OXIDOREDUCTASE HEME CHOLESTEROL METABOLISM ENDOPRETICULUM IRON LIPID METABOLISM MEMBRANE METAL-BINDINGMICROSOME NADP STEROID METABOLISM TRANSMEMBRANE
Ref.: STRUCTURAL BASIS OF DRUG BINDING TO CYP46A1, AN ENZ CONTROLS CHOLESTEROL TURNOVER IN THE BRAIN. J.BIOL.CHEM. V. 285 31783 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL6 A:506;
B:506;
Valid;
Valid;
none;
none;
Kd = 4 nM
344.837 C22 H17 Cl N2 c1ccc...
HEM A:505;
B:505;
Part of Protein;
Part of Protein;
none;
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
3MDV 2.4 Å EC: 1.14.13.98 CLOTRIMAZOLE COMPLEX OF CYTOCHROME P450 46A1 HOMO SAPIENS CYP46A1 P450 46A1 P450 CLOTRIMAZOLE MONOOXYGENASE METABENZYME OXIDOREDUCTASE HEME CHOLESTEROL METABOLISM ENDOPRETICULUM IRON LIPID METABOLISM MEMBRANE METAL-BINDINGMICROSOME NADP STEROID METABOLISM TRANSMEMBRANE
Ref.: STRUCTURAL BASIS OF DRUG BINDING TO CYP46A1, AN ENZ CONTROLS CHOLESTEROL TURNOVER IN THE BRAIN. J.BIOL.CHEM. V. 285 31783 2010
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MDM - FJZ C15 H24 N4 S c1c([nH]cn....
2 4ENH Ki = 1.7 uM FVX C15 H21 F3 N2 O2 COCCCC/C(=....
3 2Q9F Kd = 7 nM C3S C27 H46 O4 S CC(C)CCC[C....
4 4FIA Kd = 2.9 uM 0U9 C18 H14 F4 N2 O4 S C[C@@](CS(....
5 4J14 Kd = 30 nM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
6 3MDV Kd = 4 nM CL6 C22 H17 Cl N2 c1ccc(cc1)....
7 3MDT Kd = 5 nM VOR C16 H14 F3 N5 O C[C@@H](c1....
8 3MDR - GJZ C9 H11 N c1ccc(cc1)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MDM - FJZ C15 H24 N4 S c1c([nH]cn....
2 4ENH Ki = 1.7 uM FVX C15 H21 F3 N2 O2 COCCCC/C(=....
3 2Q9F Kd = 7 nM C3S C27 H46 O4 S CC(C)CCC[C....
4 4FIA Kd = 2.9 uM 0U9 C18 H14 F4 N2 O4 S C[C@@](CS(....
5 4J14 Kd = 30 nM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
6 3MDV Kd = 4 nM CL6 C22 H17 Cl N2 c1ccc(cc1)....
7 3MDT Kd = 5 nM VOR C16 H14 F3 N5 O C[C@@H](c1....
8 3MDR - GJZ C9 H11 N c1ccc(cc1)....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MDM - FJZ C15 H24 N4 S c1c([nH]cn....
2 4ENH Ki = 1.7 uM FVX C15 H21 F3 N2 O2 COCCCC/C(=....
3 2Q9F Kd = 7 nM C3S C27 H46 O4 S CC(C)CCC[C....
4 4FIA Kd = 2.9 uM 0U9 C18 H14 F4 N2 O4 S C[C@@](CS(....
5 4J14 Kd = 30 nM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
6 3MDV Kd = 4 nM CL6 C22 H17 Cl N2 c1ccc(cc1)....
7 3MDT Kd = 5 nM VOR C16 H14 F3 N5 O C[C@@H](c1....
8 3MDR - GJZ C9 H11 N c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CL6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CL6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MDV; Ligand: CL6; 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: 3mdv.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3MDV; Ligand: CL6; 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: 3mdv.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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