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	2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
ジャーナル・号・ページ	J. Med. Chem., Vol. 63, Page 2941-2957, Year 2020
掲載日	2020年1月9日 (構造データの登録日)
著者	Bhattarai, S. / Pippel, J. / Scaletti, E. / Idris, R. / Freundlieb, M. / Rolshoven, G. / Renn, C. / Lee, S.Y. / Abdelrahman, A. / Zimmermann, H. ...Bhattarai, S. / Pippel, J. / Scaletti, E. / Idris, R. / Freundlieb, M. / Rolshoven, G. / Renn, C. / Lee, S.Y. / Abdelrahman, A. / Zimmermann, H. / El-Tayeb, A. / Muller, C.E. / Strater, N.
リンク	J. Med. Chem. / PubMed:32045236
手法	X線回折
解像度	1.05 - 2.6 Å
構造データ	PDB-6tve: Unliganded human CD73 (5'-nucleotidase) in the open state 手法: X-RAY DIFFRACTION / 解像度: 1.05 Å PDB-6tvg: Human CD73 (ecto 5'-nucleotidase) in complex with AMPCP in the open state 手法: X-RAY DIFFRACTION / 解像度: 1.48 Å PDB-6tvx: Human CD73 (ecto 5'-nucleotidase) in complex with PSB12676 (an AOPCP derivative, compound 9 in paper) in the closed state 手法: X-RAY DIFFRACTION / 解像度: 2.6 Å PDB-6tw0: Human CD73 (ecto 5'-nucleotidase) in complex with PSB12690 (an AOPCP derivative, compound 10 in publication) in the closed state 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-6twa: Human CD73 (ecto 5'-nucleotidase) in complex with PSB12646 (an AOPCP derivative, compound 20 in publication) in the closed state 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-6twf: Human CD73 (ecto 5'-nucleotidase) in complex with PSB12604 (an AOPCP derivative, compound 21 in publication) in the closed state 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å
化合物	ChemComp-CA: Unknown entry / カルシウムジカチオン ChemComp-ZN: Unknown entry ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-HOH: WATER ChemComp-AP2: PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER / α,β-メチレンADP ChemComp-NA: Unknown entry / ナトリウムカチオン ChemComp-NYW: [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid ChemComp-NYZ: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid ChemComp-O02: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid ChemComp-O05*: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
由来	homo sapiens (ヒト)
キーワード	HYDROLASE / eN / e5NT / dizinc / ecto-nucleotidase / nucleotide / nucleotide analog / 5NT / complex