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	Crystal Structure of a COMT complex
ジャーナル・号・ページ	To be published
掲載日	2016年8月29日 (構造データの登録日)
著者	Lerner, C. / Jakob-Roetne, R. / Groebke-Zbinden, K. / Buettelmann, B. / Rudolph, M.G.
リンク	PubMedで検索
手法	X線回折
解像度	1.04 - 2.3 Å
構造データ	PDB-5p8x: humanized rat catechol O-methyltransferase in complex with N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.31A 手法: X-RAY DIFFRACTION / 解像度: 1.31 Å PDB-5p8y: humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide at 1.42A 手法: X-RAY DIFFRACTION / 解像度: 1.42 Å PDB-5p8z: humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide at 1.42A 手法: X-RAY DIFFRACTION / 解像度: 1.42 Å PDB-5p90: humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide at 1.24A 手法: X-RAY DIFFRACTION / 解像度: 1.24 Å PDB-5p91: humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide at 1.20A 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-5p92: humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide at 1.61A 手法: X-RAY DIFFRACTION / 解像度: 1.61 Å PDB-5p93: humanized rat catechol O-methyltransferase in complex with single conformation of 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide at 1.24A 手法: X-RAY DIFFRACTION / 解像度: 1.24 Å PDB-5p94: humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide at 1.20A 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-5p95: rat catechol O-methyltransferase in complex with N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.30A 手法: X-RAY DIFFRACTION / 解像度: 1.3 Å PDB-5p96: rat catechol O-methyltransferase in complex with N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.40A 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-5p97: rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide at 1.30A 手法: X-RAY DIFFRACTION / 解像度: 1.3 Å PDB-5p98: rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide at 1.20A 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-5p99: rat catechol O-methyltransferase in complex with N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.20A 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-5p9a: rat catechol O-methyltransferase in complex with N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.91A 手法: X-RAY DIFFRACTION / 解像度: 1.91 Å PDB-5p9b: rat catechol O-methyltransferase in complex with N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide at 1.45A 手法: X-RAY DIFFRACTION / 解像度: 1.45 Å PDB-5p9c: rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide at 1.70A 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-5p9d: rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide at 1.42A 手法: X-RAY DIFFRACTION / 解像度: 1.42 Å PDB-5p9e: rat catechol O-methyltransferase in complex with N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.50A 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å PDB-5p9n: humanized rat COMT in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide at 1.17A 手法: X-RAY DIFFRACTION / 解像度: 1.17 Å PDB-5p9o: humanized rat COMT in complex with 7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one 手法: X-RAY DIFFRACTION / 解像度: 1.1 Å PDB-5p9p: humanized rat COMT in complex with 5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one 手法: X-RAY DIFFRACTION / 解像度: 1.12 Å PDB-5p9q: humanized rat COMT in complex with 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-5p9r: humanized rat COMT in complex with 5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-5p9s: humanized rat COMT in complex with 8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-5p9t: humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one 手法: X-RAY DIFFRACTION / 解像度: 1.24 Å PDB-5p9u: humanized rat catechol O-methyltransferase in complex with SAH and 6-bromo-8-hydroxy-3H-quinazolin-4-one 手法: X-RAY DIFFRACTION / 解像度: 1.42 Å PDB-5p9v: humanized rat COMT in complex with 8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one 手法: X-RAY DIFFRACTION / 解像度: 1.04 Å PDB-5p9w: rat catechol O-methyltransferase in complex with 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide 手法: X-RAY DIFFRACTION / 解像度: 1.43 Å PDB-5p9x: humanized rat catechol O-methyltransferase in complex with N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide 手法: X-RAY DIFFRACTION / 解像度: 1.12 Å PDB-5p9y: humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-5p9z: humanized rat COMT in complex with 6-(4-fluorophenyl)quinazolin-8-ol 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-5pa0: humanized rat COMT in complex with 3-hydroxy-1-methyl-5-phenylpyridin-2-one 手法: X-RAY DIFFRACTION / 解像度: 1.26 Å PDB-5pa1: rat catechol O-methyltransferase in complex with SAH and 6-(4-fluorophenyl)quinolin-8-ol 手法: X-RAY DIFFRACTION / 解像度: 1.24 Å PDB-5pa2: humanized rat COMT in complex with 7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one 手法: X-RAY DIFFRACTION / 解像度: 1.12 Å PDB-5pa3: humanized COMT in complex with 8-hydroxy-6-[2-(methoxymethyl)phenyl]-3H-quinazolin-4-one 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-5pa4: humanized rat COMT in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one 手法: X-RAY DIFFRACTION / 解像度: 1.99 Å PDB-5pa5: humanized rat COMT in complex with 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-5pa6: humanized rat COMT in complex with 7-(4-fluorophenyl)quinoxalin-5-ol 手法: X-RAY DIFFRACTION / 解像度: 1.29 Å PDB-5pa7: humanized rat COMT in complex with 6-bromo-3-chloroquinolin-8-ol 手法: X-RAY DIFFRACTION / 解像度: 2.12 Å
化合物	ChemComp-MG: Unknown entry / マグネシウムジカチオン ChemComp-CL: Unknown entry / クロリド / 塩化物 ChemComp-SO4: SULFATE ION / 硫酸ジアニオン / 硫酸塩 ChemComp-75Z: N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide 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 / CHES (buffer) ChemComp-D1D: (4S,5S)-1,2-DITHIANE-4,5-DIOL / 1,2-ジチアン-4β,5α-ジオ-ル ChemComp-HOH: WATER / 水 ChemComp-763: 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide ChemComp-766: 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide ChemComp-769: 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide ChemComp-PO4: PHOSPHATE ION / ホスファ-ト / リン酸塩 ChemComp-76B: 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide ChemComp-76G: 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide ChemComp-76S: 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide ChemComp-76T: 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide ChemComp-77G: N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide ChemComp-77H: N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide ChemComp-77K: 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide ChemComp-77L: 5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide ChemComp-77M: N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide ChemComp-77N: N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide ChemComp-K: Unknown entry / カリウムカチオン ChemComp-77P: N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide ChemComp-77Q: 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide ChemComp-77R: 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide ChemComp-77S: N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide ChemComp-7JE: 5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide ChemComp-8JE: 5-(4-fluorophenyl)-~{N}-[[3-[(~{S})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide ChemComp-7JF: 7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one ChemComp-SAH: S-ADENOSYL-L-HOMOCYSTEINE / S-アデノシルホモシステイン / S-アデノシル-L-ホモシステイン ChemComp-DTD: DITHIANE DIOL / 1,2-ジチアン-4α,5β-ジオ-ル ChemComp-7JG: 5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM / ジメチルスルホキシド ChemComp-7JH: 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one ChemComp-ACT: ACETATE ION / 酢酸イオン / 酢酸塩 ChemComp-7JJ: 5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one ChemComp-NA: Unknown entry / ナトリウムカチオン ChemComp-7JK: 6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one ChemComp-7JD: 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one ChemComp-7JL: 6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one ChemComp-7JM: 6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one 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 / CAPS (buffer) ChemComp-7JN: 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide ChemComp-7JO: N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide ChemComp-7JP: 6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one ChemComp-7JQ: 6-(4-fluorophenyl)quinazolin-8-ol ChemComp-7JR: 1-methyl-3-oxidanyl-5-phenyl-pyridin-2-one ChemComp-7JS: 6-(4-fluorophenyl)quinolin-8-ol ChemComp-7JU: 7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one ChemComp-7JV: 6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one ChemComp-7JW: 7-(4-fluorophenyl)quinoxalin-5-ol ChemComp-7JX*: 6-bromanyl-3-chloranyl-quinolin-8-ol
由来	rattus norvegicus (ドブネズミ)
キーワード	TRANSFERASE/Transferase inhibitor / METHYLTRANSFERASE (メチルトランスフェラーゼ) / NEUROTRANSMITTER DEGRADATION / TRANSFERASE (転移酵素) / TRANSFERASE-Transferase inhibitor complex / CATECHOL (カテコール)