4KV8

Crystal structure of HIV RT in complex with BILR0355BS

4KV8 の概要

• エントリーDOI: 10.2210/pdb4kv8/pdb
• 関連するPDBエントリー: 1RTH
• 関連するBIRD辞書のPRD_ID: PRD_900003
• 分子名称: HIV Reverse transcriptase P66, HIV Reverse transcriptase P51, beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose, ... (6 entities in total)
• 機能のキーワード: nucleotidyltransferase, transferase
• 由来する生物種: HIV-1 M:B_HXB2R (HIV-1); 詳細
• 細胞内の位置: Gag-Pol polyprotein: Host cell membrane; Lipid-anchor . Matrix protein p17: Virion membrane; Lipid- anchor . Capsid protein p24: Virion . Nucleocapsid protein p7: Virion . Reverse transcriptase/ribonuclease H: Virion . Integrase: Virion : P04585 P04585
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 117479.61

構造登録者

Coulombe, R. (登録日: 2013-05-22, 公開日: 2013-07-31, 最終更新日: 2024-02-28)

主引用文献

Laplante, S.R.,Bilodeau, F.,Aubry, N.,Gillard, J.R.,O'Meara, J.,Coulombe, R.
N- versus O-alkylation: Utilizing NMR methods to establish reliable primary structure determinations for drug discovery.
Bioorg.Med.Chem.Lett., 23:4663-4668, 2013

PubMed Abstract: A classic synthetic issue that remains unresolved is the reaction that involves the control of N- versus O-alkylation of ambident anions. This common chemical transformation is important for medicinal chemists, who require predictable and reliable protocols for the rapid synthesis of inhibitors. The uncertainty of whether the product(s) are N- and/or O-alkylated is common and can be costly if undetermined. Herein, we report an NMR-based strategy that focuses on distinguishing inhibitors and intermediates that are N- or O-alkylated. The NMR strategy involves three independent and complementary methods. However, any combination of two of the methods can be reliable if the third were compromised due to resonance overlap or other issues. The timely nature of these methods (HSQC/HMQC, HMBC. ROESY, and (13)C shift predictions) allows for contemporaneous determination of regioselective alkylation as needed during the optimization of synthetic routes.

PubMed: 23809849
DOI: 10.1016/j.bmcl.2013.06.007

実験手法

X-RAY DIFFRACTION (2.3 Å)