PDBsum entry 3wsj

Hydrolase/hydrolase inhibitor

PDB id: 3wsj

Contents

Protein chains

116 a.a.

Ligands

MK1

SO4 ×13

PG4

Waters ×68

References listed in PDB file

Key reference

• Title: Structural basis for htlv-1 protease inhibition by the HIV-1 protease inhibitor indinavir.
• Authors: M.Kuhnert, H.Steuber, W.E.Diederich.
• Ref.: J Med Chem, 2014, 57, 6266-6272. [DOI no: 10.1021/jm500402c]
• PubMed id: 25006983

Abstract

HTLV-1 protease (HTLV-1 PR) is an aspartic protease which represents a promising drug target for the discovery of novel anti-HTLV-1 drugs. The X-ray structure of HTLV-1 PR in complex with the well-known and approved HIV-1 PR inhibitor Indinavir was determined at 2.40 Å resolution. In this contribution, we describe the first crystal structure in complex with a nonpeptidic inhibitor that accounts for rationalizing the rather moderate affinity of Indinavir against HTLV-1 PR and provides the basis for further structure-guided optimization strategies.