+データを開く
-基本情報
登録情報 | データベース: PDB / ID: 2wou | ||||||
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タイトル | ALK5 IN COMPLEX WITH 4-((4-((2,6-dimethyl-3-pyridyl)oxy)-2-pyridyl) amino)benzenesulfonamide | ||||||
要素 | TGF-BETA RECEPTOR TYPE-1 | ||||||
キーワード | TRANSFERASE (転移酵素) / SERINE/THREONINE-PROTEIN KINASE / ALK / ATP-BINDING / KINASE INHIBITOR / NUCLEOTIDE-BINDING / TGF BETA TYPE I RECEPTOR | ||||||
機能・相同性 | 機能・相同性情報 extracellular structure organization / epicardium morphogenesis / parathyroid gland development / transforming growth factor beta ligand-receptor complex / regulation of cardiac muscle cell proliferation / myofibroblast differentiation / positive regulation of tight junction disassembly / positive regulation of epithelial to mesenchymal transition involved in endocardial cushion formation / TGFBR2 Kinase Domain Mutants in Cancer / transforming growth factor beta receptor activity ...extracellular structure organization / epicardium morphogenesis / parathyroid gland development / transforming growth factor beta ligand-receptor complex / regulation of cardiac muscle cell proliferation / myofibroblast differentiation / positive regulation of tight junction disassembly / positive regulation of epithelial to mesenchymal transition involved in endocardial cushion formation / TGFBR2 Kinase Domain Mutants in Cancer / transforming growth factor beta receptor activity / positive regulation of mesenchymal stem cell proliferation / ventricular compact myocardium morphogenesis / SMAD2/3 Phosphorylation Motif Mutants in Cancer / TGFBR1 KD Mutants in Cancer / positive regulation of vasculature development / regulation of epithelial to mesenchymal transition / activin receptor activity, type I / cardiac epithelial to mesenchymal transition / transforming growth factor beta receptor activity, type I / activin receptor complex / mesenchymal cell differentiation / neuron fate commitment / positive regulation of extracellular matrix assembly / type II transforming growth factor beta receptor binding / TGFBR1 LBD Mutants in Cancer / angiogenesis involved in coronary vascular morphogenesis / receptor protein serine/threonine kinase / germ cell migration / transmembrane receptor protein serine/threonine kinase activity / pharyngeal system development / activin binding / coronary artery morphogenesis / activin receptor signaling pathway / ventricular trabecula myocardium morphogenesis / filopodium assembly / transforming growth factor beta binding / embryonic cranial skeleton morphogenesis / response to cholesterol / I-SMAD binding / collagen fibril organization / negative regulation of chondrocyte differentiation / endothelial cell activation / skeletal system morphogenesis / lens development in camera-type eye / endothelial cell proliferation / positive regulation of filopodium assembly / anterior/posterior pattern specification / artery morphogenesis / ventricular septum morphogenesis / roof of mouth development / SMAD binding / TGF-beta receptor signaling activates SMADs / negative regulation of endothelial cell proliferation / positive regulation of SMAD protein signal transduction / blastocyst development / regulation of protein ubiquitination / endothelial cell migration / bicellular tight junction / 上皮間葉転換 / positive regulation of epithelial to mesenchymal transition / positive regulation of stress fiber assembly / cellular response to transforming growth factor beta stimulus / positive regulation of endothelial cell proliferation / Downregulation of TGF-beta receptor signaling / negative regulation of cell migration / transforming growth factor beta receptor signaling pathway / post-embryonic development / thymus development / TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition) / skeletal system development / kidney development / positive regulation of apoptotic signaling pathway / 運動性 / negative regulation of extrinsic apoptotic signaling pathway / wound healing / cellular response to growth factor stimulus / UCH proteinases / male gonad development / nervous system development / heart development / positive regulation of cell growth / 遺伝子発現の調節 / peptidyl-serine phosphorylation / in utero embryonic development / positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction / receptor complex / Ub-specific processing proteases / regulation of cell cycle / エンドソーム / protein kinase activity / intracellular signal transduction / positive regulation of cell migration / 脂質ラフト / protein serine/threonine kinase activity / apoptotic process / ubiquitin protein ligase binding / positive regulation of cell population proliferation / regulation of DNA-templated transcription / positive regulation of gene expression / positive regulation of DNA-templated transcription 類似検索 - 分子機能 | ||||||
生物種 | HOMO SAPIENS (ヒト) | ||||||
手法 | X線回折 / 分子置換 / 解像度: 2.3 Å | ||||||
データ登録者 | Debreczeni, J.E. / Norman, R.A. / Goldberg, F.W. / Ward, R.A. / Finlay, R. / Powell, S.J. / Roberts, N.J. / Dishington, A.P. / Gingell, H.J. / Wickson, K.F. / Roberts, A.L. | ||||||
引用 | ジャーナル: J.Med.Chem. / 年: 2009 タイトル: Rapid Generation of a High Quality Lead for Transforming Growth Factor-Beta (Tgf-Beta) Type I Receptor (Alk5). 著者: Goldberg, F.W. / Ward, R.A. / Powell, S.J. / Debreczeni, J.E. / Norman, R.A. / Roberts, N.J. / Dishington, A.P. / Gingell, H.J. / Wickson, K.F. / Roberts, A.L. | ||||||
履歴 |
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-構造の表示
構造ビューア | 分子: MolmilJmol/JSmol |
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-ダウンロードとリンク
-ダウンロード
PDBx/mmCIF形式 | 2wou.cif.gz | 75.8 KB | 表示 | PDBx/mmCIF形式 |
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PDB形式 | pdb2wou.ent.gz | 55.6 KB | 表示 | PDB形式 |
PDBx/mmJSON形式 | 2wou.json.gz | ツリー表示 | PDBx/mmJSON形式 | |
その他 | その他のダウンロード |
-検証レポート
アーカイブディレクトリ | https://data.pdbj.org/pub/pdb/validation_reports/wo/2wou ftp://data.pdbj.org/pub/pdb/validation_reports/wo/2wou | HTTPS FTP |
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-関連構造データ
-リンク
-集合体
登録構造単位 |
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1 |
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単位格子 |
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-要素
#1: タンパク質 | 分子量: 34939.199 Da / 分子数: 1 / 断片: CATALYTIC DOMAIN, RESIDUES 200-503 / 由来タイプ: 組換発現 / 由来: (組換発現) HOMO SAPIENS (ヒト) / 細胞株 (発現宿主): SF9 発現宿主: SPODOPTERA FRUGIPERDA (ツマジロクサヨトウ) 参照: UniProt: P36897, receptor protein serine/threonine kinase |
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#2: 化合物 | ChemComp-EDO / |
#3: 化合物 | ChemComp-ZZF / |
#4: 水 | ChemComp-HOH / |
配列の詳細 | G198 AND G199 ARE CLONING ARTIFACTS. |
-実験情報
-実験
実験 | 手法: X線回折 / 使用した結晶の数: 1 |
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-試料調製
結晶 | マシュー密度: 2.03 Å3/Da / 溶媒含有率: 39.36 % / 解説: NONE |
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結晶化 | 手法: 蒸気拡散法, シッティングドロップ法 詳細: SITTING DROP METHOD. DROPS PROTEIN-PRECIPITANT 1-1, PROTEIN: 10MG/ML ALK5, PRECIPITANT: 20-30% PEG8K, 100 MM PCTP BUFFER PH 8.5-9.2, 0.2 M NAAC |
-データ収集
回折 | 平均測定温度: 100 K |
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放射光源 | 由来: 回転陽極 / タイプ: RIGAKU FR-E / 波長: 1.5418 |
検出器 | タイプ: RIGAKU SATURN 944 / 検出器: CCD / 日付: 2008年10月11日 / 詳細: MIRRORS |
放射 | プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray |
放射波長 | 波長: 1.5418 Å / 相対比: 1 |
反射 | 解像度: 2.2→24.7 Å / Num. obs: 15281 / % possible obs: 99.1 % / Observed criterion σ(I): 2 / 冗長度: 3.74 % / Biso Wilson estimate: 25.95 Å2 / Rmerge(I) obs: 0.17 / Net I/σ(I): 4.7 |
反射 シェル | 解像度: 2.2→2.28 Å / 冗長度: 3.74 % / Rmerge(I) obs: 0.4 / Mean I/σ(I) obs: 1.9 / % possible all: 99.3 |
-解析
ソフトウェア |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.3→20 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.872 / SU B: 16.417 / SU ML: 0.192 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.515 / ESU R Free: 0.315 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES RESIDUAL ONLY.
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
原子変位パラメータ | Biso mean: 17.449 Å2
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精密化ステップ | サイクル: LAST / 解像度: 2.3→20 Å
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拘束条件 |
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