EMDB/PDB/SASBDBから引用されている文献のデータベース

キーワード
構造解析手法	All X線回折 NMR 電子顕微鏡小角散乱中性子線回折線維回折粉末回折赤外分光 EPR FRET 理論モデルハイブリッド
著者・登録者
ジャーナル
IF	>30 >20 >10 >5 all

タイトル	Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
ジャーナル・号・ページ	J. Med. Chem., Vol. 59, Page 10163-10175, Year 2016
掲載日	2016年5月17日 (構造データの登録日)
著者	Lerner, C. / Jakob-Roetne, R. / Buettelmann, B. / Ehler, A. / Rudolph, M. / Rodriguez Sarmiento, R.M.
リンク	J. Med. Chem. / PubMed:27685665
手法	X線回折
解像度	1.81 - 2.7 Å
構造データ	PDB-5k03: Crystal Structure of COMT in complex with 2,6-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine 手法: X-RAY DIFFRACTION / 解像度: 1.81 Å PDB-5k05: Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole 手法: X-RAY DIFFRACTION / 解像度: 2.14 Å PDB-5k09: Crystal Structure of COMT in complex with a thiazole ligand 手法: X-RAY DIFFRACTION / 解像度: 2.7 Å PDB-5k0b: Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole 手法: X-RAY DIFFRACTION / 解像度: 2.36 Å PDB-5k0c: Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-5k0f: Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole 手法: X-RAY DIFFRACTION / 解像度: 1.81 Å PDB-5k0g: Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole 手法: X-RAY DIFFRACTION / 解像度: 1.89 Å PDB-5k0j: Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole 手法: X-RAY DIFFRACTION / 解像度: 1.94 Å PDB-5k0l: Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole 手法: X-RAY DIFFRACTION / 解像度: 2.02 Å PDB-5k0n: Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole 手法: X-RAY DIFFRACTION / 解像度: 1.99 Å
化合物	ChemComp-6P4: 2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine ChemComp-K: Unknown entry / カリウムカチオン ChemComp-HOH: WATER ChemComp-6P5: 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole ChemComp-SO4: SULFATE ION / 硫酸ジアニオン ChemComp-6PQ: 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole ChemComp-PO4: PHOSPHATE ION / ホスファ-ト ChemComp-6PS: 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole ChemComp-CL: Unknown entry / クロリド ChemComp-CXS: 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID / 3-(シクロヘキシルアミノ)-1-プロパンスルホン酸 / pH緩衝剤YM ChemComp-EDO: 1,2-ETHANEDIOL / エチレングリコ-ル ChemComp-NHE: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID / 2-(シクロヘキシルアミノ)エタンスルホン酸 / pH緩衝剤YM ChemComp-6OZ: 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole ChemComp-NA: Unknown entry / ナトリウムカチオン ChemComp-6P1: 5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole ChemComp-6PM: 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole ChemComp-6P2: 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole ChemComp-MG: Unknown entry / マグネシウムジカチオン ChemComp-6P0: 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole
由来	rattus norvegicus (ドブネズミ)
キーワード	TRANSFERASE / METHYLTRANSFERASE / NEUROTRANSMITTER DEGRADATION / CATECHOL