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1s2y

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1s2y, resolution 2.12Å ()
Ligands:
Non-Standard Residues:
Gene: MAOB (Homo sapiens)
Activity: Monoamine oxidase, with EC number 1.4.3.4
Related: 1s2q, 1s3b, 1s3e
Resources: FirstGlance, OCA, PDBsum, RCSB
Coordinates: save as pdb, mmCIF, xml



Contents

Crystal structure of MAOB in complex with N-propargyl-1(S)-aminoindan

Publication Abstract from PubMed

Monoamine oxidase B (MAO B) is an outer mitochondrial membrane enzyme that catalyzes the oxidation of arylalkylamine neurotransmitters. The crystal structures of MAO B in complex with four of the N-propargylaminoindan class of MAO covalent inhibitors (rasagiline, N-propargyl-1(S)-aminoindan, 6-hydroxy-N-propargyl-1(R)-aminoindan, and N-methyl-N-propargyl-1(R)-aminoindan) have been determined at a resolution of better than 2.1 A. Rasagiline, 6-hydroxy-N-propargyl-1(R)-aminoindan, and N-methyl-N-propargyl-1(R)-aminoindan adopt essentially the same conformation with the extended propargyl chain covalently bound to the flavin and the indan ring located in the rear of the substrate cavity. N-Propargyl-1(S)-aminoindan binds with the indan ring in a flipped conformation with respect to the other inhibitors, which causes a slight movement of the Tyr326 side chain. Four ordered water molecules are an integral part of the active site and establish H-bond interactions to the inhibitor atoms. These structural studies may guide future drug design to improve selectivity and efficacy by introducing appropriate substituents on the rasagiline molecular scaffold.

Crystal structures of monoamine oxidase B in complex with four inhibitors of the N-propargylaminoindan class., Binda C, Hubalek F, Li M, Herzig Y, Sterling J, Edmondson DE, Mattevi A, J Med Chem. 2004 Mar 25;47(7):1767-74. PMID:15027868

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

About this Structure

1s2y is a 2 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA.

See Also

Reference

  • Binda C, Hubalek F, Li M, Herzig Y, Sterling J, Edmondson DE, Mattevi A. Crystal structures of monoamine oxidase B in complex with four inhibitors of the N-propargylaminoindan class. J Med Chem. 2004 Mar 25;47(7):1767-74. PMID:15027868 doi:10.1021/jm031087c

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