PDBsum entry 3d4l

Hydrolase

PDB id: 3d4l

Contents

Protein chain

728 a.a.

Ligands

NAG-NDG ×2

NAG-NAG ×7

NAG ×6

605 ×2

Metals

_NA

Waters ×982

References listed in PDB file

Key reference

• Title: Discovery of new binding elements in dpp-4 inhibition and their applications in novel dpp-4 inhibitor design.
• Authors: G.B.Liang, X.Qian, T.Biftu, S.Singh, Y.D.Gao, G.Scapin, S.Patel, B.Leiting, R.Patel, J.Wu, X.Zhang, N.A.Thornberry, A.E.Weber.
• Ref.: Bioorg Med Chem Lett, 2008, 18, 3706-3710.
• PubMed id: 18524582

Abstract

Probing with tool molecules, and by modeling and X-ray crystallography the binding modes of two structurally distinct series of DPP-4 inhibitors led to the discovery of a rare aromatic fluorine H-bond and the spatial requirement for better biaryl binding in the DPP-4 enzyme active site. These newly found binding elements were successfully incorporated into novel DPP-4 inhibitors.