Receptor
PDB id Resolution Class Description Source Keywords
2q9f 1.9 Å EC: 1.14.13.98 CRYSTAL STRUCTURE OF HUMAN CYTOCHROME P450 46A1 IN COMPLEX W CHOLESTEROL-3-SULPHATE HOMO SAPIENS CYP46A1 P450 46A1 P450 MONOOXYGENASE CHOLESTEROL METABOLENZYME OXIDOREDUCTASE HEME CHOLESTEROL-3-SULPHATE
Ref.: CRYSTAL STRUCTURES OF SUBSTRATE-BOUND AND SUBSTRATE CYTOCHROME P450 46A1, THE PRINCIPAL CHOLESTEROL HYD IN THE BRAIN. PROC.NATL.ACAD.SCI.USA V. 105 9546 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C3S A:600;
 Valid;
 none;
 Kd = 7 nM
466.717 C27 H46 O4 S CC(C)...
GOL A:931;
A:932;
A:933;
A:934;
A:935;
A:936;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
HEM A:602;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PO4 A:601;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
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 (2D)
Ligand no: 1; Ligand: C3S; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 C3S 1 1
2 Y01 0.702128 0.637931
3 HC3 0.580645 0.614035
4 99N 0.540323 0.638554
5 HCR 0.431373 0.614035
6 5JK 0.431373 0.614035
7 HCD 0.427184 0.614035
8 HC2 0.427184 0.614035
Similar Ligands (3D)
Ligand no: 1; Ligand: C3S; Similar ligands found: 5
No: Ligand Similarity coefficient
1 CLR 0.8964
2 K2B 0.8883
3 ERG 0.8750
4 HC9 0.8655
5 DL4 0.8591
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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