4CRT: Crystal Structure Of Human Monoamine Oxidase B In Complex With The Multi-target Inhibitor Ass234

Citation:
Abstract
Monoamine oxidases (MAO) and cholinesterases are validated targets in the design of drugs for the treatment of Alzheimer's disease. The multi-target compound N-((5-(3-(1-benzylpiperidin-4-yl)propoxy)-1-methyl-1H-indol-2-yl)methyl)-N-methylprop-2-yn-1-amine (ASS234), bearing the MAO-inhibiting propargyl group attached to a donepezil moiety that inhibits cholinesterases, retained activity against human acetyl- and butyryl-cholinesterases. The inhibition of MAO A and MAO B by ASS234 was characterized and compared to other known MAO inhibitors. ASS234 was almost as effective as clorgyline (kinact/KI=3x10(6) min(-1)M(-1)) and was shown by structural studies to form the same N5 covalent adduct with the FAD cofactor.
PDB ID: 4CRTDownload
MMDB ID: 118754
PDB Deposition Date: 2014/2/28
Updated in MMDB: 2014/05
Experimental Method:
x-ray diffraction
Resolution: 1.8  Å
Source Organism:
Similar Structures:
Biological Unit for 4CRT: dimeric; determined by author and by software (PISA)
Molecular Components in 4CRT
Label Count Molecule
Proteins (2 molecules)
2
Amine Oxidase [flavin-containing] B(Gene symbol: MAOB)
Molecule annotation
Chemicals (4 molecules)
1
2
2
2
* Click molecule labels to explore molecular sequence information.

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