PDBsum entry 2rg3

Hydrolase

PDB id: 2rg3

Contents

Protein chain

218 a.a.

Ligands

NAG-NAG-FUC

EPE

Waters ×121

References listed in PDB file

Key reference

• Title: X-Ray snapshot of the mechanism of inactivation of human neutrophil elastase by 1,2,5-Thiadiazolidin-3-One 1,1-Dioxide derivatives.
• Authors: W.Huang, Y.Yamamoto, Y.Li, D.Dou, K.R.Alliston, R.P.Hanzlik, T.D.Williams, W.C.Groutas.
• Ref.: J Med Chem, 2008, 51, 2003-2008.
• PubMed id: 18318470

Abstract

The mechanism of action of a general class of mechanism-based inhibitors of serine proteases, including human neutrophil elastase (HNE), has been elucidated by determining the X-ray crystal structure of an enzyme-inhibitor complex. The captured intermediate indicates that processing of inhibitor by the enzyme generates an N-sulfonyl imine functionality that is tethered to Ser195, in accordance with the postulated mechanism of action of this class of inhibitors. The identity of the HNE-N-sulfonyl imine species was further corroborated using electrospray ionization mass spectrometry.