PDBsum entry 4bbh

Transferase

PDB id: 4bbh

Contents

Protein chains

384 a.a.

Ligands

DMS ×3

NHW ×3

YBN ×3

SO4

Metals

_MG ×3

_CL ×3

Waters ×788

References listed in PDB file

Key reference

• Title: Discovery of novel and ligand-Efficient inhibitors of plasmodium falciparum and plasmodium vivax n-Myristoyltransferase.
• Authors: M.D.Rackham, J.A.Brannigan, D.K.Moss, Z.Yu, A.J.Wilkinson, A.A.Holder, E.W.Tate, R.J.Leatherbarrow.
• Ref.: J Med Chem, 2013, 56, 371-375.
• PubMed id: 23170970

Abstract

N-Myristoyltransferase (NMT) is an attractive antiprotozoan drug target. A lead-hopping approach was utilized in the design and synthesis of novel benzo[b]thiophene-containing inhibitors of Plasmodium falciparum (Pf) and Plasmodium vivax (Pv) NMT. These inhibitors are selective against Homo sapiens NMT1 (HsNMT), have excellent ligand efficiency (LE), and display antiparasitic activity in vitro. The binding mode of this series was determined by crystallography and shows a novel binding mode for the benzothiophene ring.