Multiple binding modes of a small molecule to human Keap1 revealed by X-ray crystallography and molecular dynamics simulation.

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作者： Mikiya,Satoh ^[1] ; Hajime,Saburi ^[1] ; Tomoyuki,Tanaka ^[2] ; Yoshinori,Matsuura ^[2] ; Hisashi,Naitow ^[2] ; Rieko,Shimozono ^[3] ; Naoyoshi,Yamamoto ^[3] ; Hideki,Inoue ^[3] ; Noriko,Nakamura ^[3] ; Yoshitaka,Yoshizawa ^[3] ; Takumi,Aoki ^[3] ; Ryuji,Tanimura ^[3] ; Naoki,Kunishima ^[2]

作者单位： Bio-Specimen Platform Group, RIKEN SPring-8 Center, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5148, Japan ; Pharmaceutical Research Laboratories, Toray Industries, Inc., 10-1, Tebiro 6-chome, Kamakura, Kanagawa 248-8555, Japan. ^[1] Bio-Specimen Platform Group, RIKEN SPring-8 Center, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5148, Japan. ^[2] Pharmaceutical Research Laboratories, Toray Industries, Inc., 10-1, Tebiro 6-chome, Kamakura, Kanagawa 248-8555, Japan. ^[3]

关键词 Antioxidant response Crystal packing DTT, dithiothreitol Fragment-based drug discovery Keap1, Kelch-like ECH-associated protein 1 MD, molecular dynamics Nrf2, Nuclear factor erythroid 2-related factor 2 Oxidative stress PDB, Protein Data Bank Structure-based drug design β-Propeller

DOI 10.1016/j.fob.2015.06.011

PMID 26199865

发布时间 2019-01-08

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Multiple binding modes of a small molecule to human Keap1 revealed by X-ray crystallography and molecular dynamics simulation.

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Multiple binding modes of a small molecule to human Keap1 revealed by X-ray crystallography and molecular dynamics simulation.

FEBS open bio

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FEBS open bio

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