1C0T

CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH BM+21.1326

1C0T の概要

• エントリーDOI: 10.2210/pdb1c0t/pdb
• 関連するPDBエントリー: 1C0U 1klm 1rev 1rt1 1rt2 1rt3 1rt4 1rt5 1rt6 1rt7 1rth 1rti 1rtj 1rtv 1vru
• 分子名称: HIV-1 REVERSE TRANSCRIPTASE (A-CHAIN), HIV-1 REVERSE TRANSCRIPTASE (B-CHAIN), (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE, ... (4 entities in total)
• 機能のキーワード: hiv-1 reverse transcriptase, aids, non-nucleoside inhibitor, drug design, transferase
• 由来する生物種: Human immunodeficiency virus 1; 詳細
• 細胞内の位置: Matrix protein p17: Virion . 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: 116275.37

構造登録者

Ren, J.,Esnouf, R.M.,Hopkins, A.L.,Stuart, D.I.,Stammers, D.K. (登録日: 1999-07-19, 公開日: 2000-07-19, 最終更新日: 2024-10-30)

主引用文献

Ren, J.,Esnouf, R.M.,Hopkins, A.L.,Stuart, D.I.,Stammers, D.K.
Crystallographic analysis of the binding modes of thiazoloisoindolinone non-nucleoside inhibitors to HIV-1 reverse transcriptase and comparison with modeling studies.
J.Med.Chem., 42:3845-3851, 1999

PubMed Abstract: We have determined the crystal structures of thiazoloisoindolinone non-nucleoside inhibitors in complex with HIV-1 reverse transcriptase to high-resolution limits of 2.7 A (BM +21.1326) and 2. 52 A (BM +50.0934). We find that the binding modes of this series of inhibitors closely resemble that of "two-ring" non-nucleoside reverse transcriptase inhibitors. The structures allow rationalization of stereochemical requirements, structure-activity data, and drug resistance data. Comparisons with our previous structures suggest modifications to the inhibitors that might improve resilience to drug-resistant mutant forms of reverse transcriptase. Comparison with earlier modeling studies reveals that the predicted overlap of thiazoloisoindolinones with TIBO was largely correct, while that with nevirapine was significantly different.

PubMed: 10508433
DOI: 10.1021/jm990275t

実験手法

X-RAY DIFFRACTION (2.7 Å)