3EKQ

Crystal structure of inhibitor saquinavir (SQV) in complex with multi-drug resistant HIV-1 protease (L63P/V82T/I84V) (referred to as ACT in paper)

3EKQ の概要

関連するPDBエントリー3EKP 3EKT 3EKV 3EKW 3EKX 3EKY 3EL0 3EL4 3EL5 3EM3 3EM4 3EM6
関連するBIRD辞書のPRD_IDPRD_000454
分子名称Protease, (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, PHOSPHATE ION, ... (4 entities in total)
機能のキーワードprotease inhibitor, drug resistance, entropy enthalpy compensation, aids, hydrolase-hydrolase inhibitor complex, protease, hydrolase/hydrolase inhibitor
由来する生物種HIV-1 M:B_ARV2/SF2 (HIV-1)
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  P03369
ポリマー鎖数2
分子量合計22552.41
構造登録者
Prabu-Jeyabalan, M.,King, N.M.,Schiffer, C.A.,Nalivaika, E. (登録日: 2008-09-19, 公開日: 2009-09-01, 最終更新日: 2017-10-25)
主引用文献
King, N.M.,Prabu-Jeyabalan, M.,Bandaranayake, R.M.,Nalam, M.N.,Nalivaika, E.A.,Ozen, A.,Yilmaz, N.K.,Schiffer, C.A.
Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7:1536-1546, 2012
PubMed: 22712830 (主引用文献が同じPDBエントリー)
DOI: 10.1021/cb300191k
MImport into Mendeley
実験手法
X-RAY DIFFRACTION (2.2 Å)
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構造検証レポート

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.256304.5%5.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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