PDBsum entry 3mec

Transferase

PDB id: 3mec

Contents

Protein chains

550 a.a.

401 a.a.

Ligands

65B

SO4 ×5

Waters ×215

References listed in PDB file

Key reference

• Title: Crystal structures of HIV-1 reverse transcriptase with etravirine (tmc125) and rilpivirine (tmc278): implications for drug design.
• Authors: E.B.Lansdon, K.M.Brendza, M.Hung, R.Wang, S.Mukund, D.Jin, G.Birkus, N.Kutty, X.Liu.
• Ref.: J Med Chem, 2010, 53, 4295-4299.
• PubMed id: 20438081

Abstract

Diarylpyrimidine (DAPY) non-nucleoside reverse transcriptase inhibitors (NNRTIs) have inherent flexibility, helping to maintain activity against a wide range of resistance mutations. Crystal structures were determined with wild-type and K103N HIV-1 reverse transcriptase with etravirine (TMC125) and rilpivirine (TMC278). These structures reveal a similar binding mode for TMC125 and TMC278, whether bound to wild-type or K103N RT. Comparison to previously published structures reveals differences in binding modes for TMC125 and differences in protein conformation for TMC278.