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	Fragment Screening and Structure-Guided Development of Heparanase Inhibitors Reveal Orthosteric and Allosteric Inhibition.
ジャーナル・号・ページ	Acs Med. Chem. Lett., Vol. 17, Page 383-390, Year 2026
掲載日	2025年4月3日 (構造データの登録日)
著者	Davies, L.J. / Whitefield, C. / Kim, H. / Nitsche, C. / Jackson, C.J. / Frkic, R.L.
リンク	Acs Med. Chem. Lett. / PubMed:41704381
手法	X線回折
解像度	1.65 - 2.6 Å
構造データ	PDB-9o1r: Heparanase P6 in complex with fragment J4 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-9o1s: Heparanase P6 in complex with fragment J11 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-9o1t: Heparanase P6 in complex with fragment J13 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-9o1u: Heparanase P6 in complex with fragment J16 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-9o1v: Heparanase P6 in complex with fragment J21 手法: X-RAY DIFFRACTION / 解像度: 2.05 Å PDB-9o1w: Heparanase P6 in complex with fragment J25 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-9o1x: Heparanase P6 in complex with fragment J28 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-9o1y: Heparanase P6 in complex with fragment J29 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-9o1z: Heparanase P6 in complex with fragment J31 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-9o20: Heparanase P6 in complex with fragment J32 手法: X-RAY DIFFRACTION / 解像度: 1.83 Å PDB-9o21: Heparanase P6 in complex with fragment J34 手法: X-RAY DIFFRACTION / 解像度: 1.82 Å PDB-9o22: Heparanase P6 in complex with fragment J36 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-9o23: Heparanase P6 in complex with fragment J37 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-9o24: Heparanase P6 in complex with fragment J40 手法: X-RAY DIFFRACTION / 解像度: 2.6 Å PDB-9o25: Heparanase P6 in complex with fragment J41 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-9o26: Heparanase P6 in complex with fragment J51 手法: X-RAY DIFFRACTION / 解像度: 2.35 Å PDB-9o27: Heparanase P6 in complex with fragment J56 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-9o28: Heparanase P6 in complex with fragment J59 手法: X-RAY DIFFRACTION / 解像度: 1.81 Å PDB-9o29: Heparanase P6 in complex with fragment J61 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-9o2a: Heparanase P6 in complex with fragment J69 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-9o2b: Heparanase P6 in complex with fragment J71 (caffeine) 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-9o2c: Heparanase P6 in complex with fragment J72 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-9o2d: Heparanase P6 in complex with fragment J74 (L-norepinephrine) 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-9o2e: Heparanase P6 in complex with fragment J82 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-9o2f: Heparanase P6 in complex with fragment J85 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-9o2g: Heparanase P6 in complex with fragment J91 手法: X-RAY DIFFRACTION / 解像度: 2.28 Å PDB-9o2h: Heparanase P6 in complex with fragment J92 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å PDB-9o2i: Heparanase P6 in complex with fragment C2 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-9o2j: Heparanase P6 in complex with fragment C5 手法: X-RAY DIFFRACTION / 解像度: 2.15 Å PDB-9o2k: Heparanase P6 in complex with fragment C12 手法: X-RAY DIFFRACTION / 解像度: 1.73 Å PDB-9o2l: Heparanase P6 in complex with fragment C17 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-9o2m: Heparanase P6 in complex with fragment C5A 手法: X-RAY DIFFRACTION / 解像度: 2 Å
化合物	ChemComp-ACT: ACETATE ION / 酢酸イオン ChemComp-PEG: DI(HYDROXYETHYL)ETHER / ジエチレングリコ-ル ChemComp-EDO: 1,2-ETHANEDIOL / エチレングリコ-ル ChemComp-46S: 1-(6-methylpyrimidin-4-yl)azepane ChemComp-SO4: SULFATE ION / 硫酸ジアニオン ChemComp-HOH: WATER ChemComp-47B: 3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-47J: 1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine 化合物画像なし ChemComp-AJO: Unknown entry ChemComp-D86: [azanyl(piperidin-1-yl)methylidene]azanium ChemComp-46Y: 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile ChemComp-PG4: TETRAETHYLENE GLYCOL / テトラエチレングリコ-ル / 沈殿剤YM ChemComp-45X: 2-(pyridin-3-yl)ethanamine / 3-ピリジンエタンアミン ChemComp-TP5: THIOPHENE-3-CARBOXIMIDAMIDE / チオフェン-3-カルボアミジン ChemComp-46H: (3S)-piperidin-3-yl(piperidin-1-yl)methanone ChemComp-8G2: (4-methoxycarbonylphenyl)methylazanium / 4-(アミニオメチル)安息香酸メチル PDB-1b72: PBX1, HOMEOBOX PROTEIN HOX-B1/DNA TERNARY COMPLEX ChemComp-4AV: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine ChemComp-4AS: N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine ChemComp-47P: 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one ChemComp-46L: 6-(dimethylamino)pyridine-3-carboxylic acid / 6-(ジメチルアミノ)-3-ピリジンカルボン酸 ChemComp-47Y: 3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine ChemComp-8KB: (6~{R})-1,4-oxazepan-6-ol ChemComp-L3Q: (8~{a}~{S})-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one / (8aα)-ヘキサヒドロオキサゾロ[3,4-a]ピラジン-3-オン ChemComp-NCA: NICOTINAMIDE / ニコチンアミド / 薬剤YM ChemComp-IJZ: 5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid / 5-アミノオロト酸 ChemComp-CFF: CAFFEINE / カフェイン / 薬剤YM ChemComp-GGB: L-CANAVANINE / カナバニン ChemComp-LNR: L-NOREPINEPHRINE / ノルアドレナリン / 神経伝達物質, ホルモンYM ChemComp-4NC: 4-NITROCATECHOL ChemComp-3AB: 3-aminobenzamide / 3-アミノベンズアミド ChemComp-N7P: 1-ACETYL-L-PROLINE / N-アセチル-L-プロリン ChemComp-DNC: 3,5-DINITROCATECHOL 化合物画像なし ChemComp-AUM: Unknown entry 化合物画像なし ChemComp-AII: Unknown entry ChemComp-NVU: 2-(1,2-benzoxazol-3-yl)ethanoic acid / 1,2-ベンゾイソオキサゾ-ル-3-酢酸化合物画像なし ChemComp-AQF: Unknown entry ChemComp-4F8*: 2-PHENYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID / 2-フェニル-1H-イミダゾ-ル-4,5-ジカルボン酸
由来	homo sapiens (ヒト)
キーワード	HYDROLASE / Heparanase / small molecule / cancer / complex / therapeutics