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データを開く
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基本情報
登録情報 | データベース: PDB / ID: 6ycu | |||||||||
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タイトル | Fragment KCL_K777 in complex with MAP kinase p38-alpha | |||||||||
![]() | Mitogen-activated protein kinase 14 | |||||||||
![]() | TRANSFERASE / FBDD / FRAGMENT BASED DRUG DESIGN / P38 / MAPK14 / KINASE | |||||||||
機能・相同性 | ![]() DSCAM interactions / p38MAPK events / Activation of the AP-1 family of transcription factors / Platelet sensitization by LDL / RHO GTPases Activate NADPH Oxidases / ERK/MAPK targets / activated TAK1 mediates p38 MAPK activation / NOD1/2 Signaling Pathway / ADP signalling through P2Y purinoceptor 1 / Oxidative Stress Induced Senescence ...DSCAM interactions / p38MAPK events / Activation of the AP-1 family of transcription factors / Platelet sensitization by LDL / RHO GTPases Activate NADPH Oxidases / ERK/MAPK targets / activated TAK1 mediates p38 MAPK activation / NOD1/2 Signaling Pathway / ADP signalling through P2Y purinoceptor 1 / Oxidative Stress Induced Senescence / Regulation of TP53 Activity through Phosphorylation / Myogenesis / VEGFA-VEGFR2 Pathway / regulation of synaptic membrane adhesion / stress-induced premature senescence / cell surface receptor protein serine/threonine kinase signaling pathway / cartilage condensation / cellular response to UV-B / mitogen-activated protein kinase p38 binding / positive regulation of myoblast fusion / negative regulation of hippo signaling / positive regulation of myotube differentiation / NFAT protein binding / glucose import / regulation of cytokine production involved in inflammatory response / p38MAPK cascade / fatty acid oxidation / cellular response to lipoteichoic acid / response to dietary excess / response to muramyl dipeptide / MAP kinase activity / regulation of ossification / mitogen-activated protein kinase / cellular response to vascular endothelial growth factor stimulus / positive regulation of myoblast differentiation / chondrocyte differentiation / vascular endothelial growth factor receptor signaling pathway / stress-activated MAPK cascade / skeletal muscle tissue development / lipopolysaccharide-mediated signaling pathway / positive regulation of cardiac muscle cell proliferation / striated muscle cell differentiation / response to muscle stretch / positive regulation of interleukin-12 production / positive regulation of brown fat cell differentiation / Neutrophil degranulation / osteoclast differentiation / positive regulation of erythrocyte differentiation / DNA damage checkpoint signaling / cellular response to ionizing radiation / stem cell differentiation / positive regulation of glucose import / bone development / response to insulin / placenta development / negative regulation of canonical Wnt signaling pathway / cell morphogenesis / cellular response to virus / spindle pole / positive regulation of protein import into nucleus / osteoblast differentiation / glucose metabolic process / positive regulation of reactive oxygen species metabolic process / MAPK cascade / kinase activity / cellular response to tumor necrosis factor / cellular response to lipopolysaccharide / peptidyl-serine phosphorylation / protein phosphatase binding / angiogenesis / transcription by RNA polymerase II / response to lipopolysaccharide / protein kinase activity / intracellular signal transduction / nuclear speck / protein serine kinase activity / protein serine/threonine kinase activity / glutamatergic synapse / apoptotic process / DNA damage response / positive regulation of gene expression / regulation of DNA-templated transcription / regulation of transcription by RNA polymerase II / positive regulation of transcription by RNA polymerase II / mitochondrion / nucleoplasm / ATP binding / nucleus / cytoplasm / cytosol 類似検索 - 分子機能 | |||||||||
生物種 | ![]() ![]() | |||||||||
手法 | ![]() ![]() ![]() | |||||||||
![]() | De Nicola, G.F. / Nichols, C.E. | |||||||||
資金援助 | ![]()
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![]() | ![]() タイトル: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated ...タイトル: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. 著者: Nichols, C. / Ng, J. / Keshu, A. / Kelly, G. / Conte, M.R. / Marber, M.S. / Fraternali, F. / De Nicola, G.F. | |||||||||
履歴 |
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構造の表示
構造ビューア | 分子: ![]() ![]() |
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ダウンロードとリンク
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ダウンロード
PDBx/mmCIF形式 | ![]() | 101.8 KB | 表示 | ![]() |
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PDB形式 | ![]() | 68.5 KB | 表示 | ![]() |
PDBx/mmJSON形式 | ![]() | ツリー表示 | ![]() | |
その他 | ![]() |
-検証レポート
文書・要旨 | ![]() | 764.7 KB | 表示 | ![]() |
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文書・詳細版 | ![]() | 766.3 KB | 表示 | |
XML形式データ | ![]() | 16.9 KB | 表示 | |
CIF形式データ | ![]() | 25.1 KB | 表示 | |
アーカイブディレクトリ | ![]() ![]() | HTTPS FTP |
-関連構造データ
関連構造データ | ![]() 5r85C ![]() 5r86C ![]() 5r87C ![]() 5r88C ![]() 5r89C ![]() 5r8aC ![]() 5r8bC ![]() 5r8cC ![]() 5r8dC ![]() 5r8eC ![]() 5r8fC ![]() 5r8gC ![]() 5r8hC ![]() 5r8iC ![]() 5r8jC ![]() 5r8kC ![]() 5r8lC ![]() 5r8mC ![]() 5r8nC ![]() 5r8oC ![]() 5r8pC ![]() 5r8qC ![]() 5r8uC ![]() 5r8vC ![]() 5r8wC ![]() 5r8xC ![]() 5r8yC ![]() 5r8zC ![]() 5r90C ![]() 5r91C ![]() 5r92C ![]() 5r93C ![]() 5r94C ![]() 5r95C ![]() 5r96C ![]() 5r97C ![]() 5r98C ![]() 5r99C ![]() 5r9aC ![]() 5r9bC ![]() 5r9cC ![]() 5r9dC ![]() 5r9eC ![]() 5r9fC ![]() 5r9gC ![]() 5r9hC ![]() 5r9iC ![]() 5r9jC ![]() 5r9kC ![]() 5r9lC ![]() 5r9mC ![]() 5r9nC ![]() 5r9oC ![]() 5r9pC ![]() 5r9qC ![]() 5r9rC ![]() 5r9sC ![]() 5r9tC ![]() 5r9uC ![]() 5r9vC ![]() 5r9wC ![]() 5r9xC ![]() 5r9yC ![]() 5r9zC ![]() 5ra0C ![]() 5ra1C ![]() 5ra2C ![]() 5ra3C ![]() 5ra4C ![]() 5ra5C ![]() 5ra6C ![]() 5ra7C ![]() 5ra8C ![]() 5ra9C ![]() 6so1C ![]() 6so2C ![]() 6so4C ![]() 6sodC ![]() 6soiC ![]() 6sotC ![]() 6souC ![]() 6sovC ![]() 6sp9C ![]() 6splC ![]() 6y7wC ![]() 6y7xC ![]() 6y7yC ![]() 6y80C ![]() 6y81C ![]() 6ycwC ![]() 6y85S S: 精密化の開始モデル C: 同じ文献を引用 ( |
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類似構造データ |
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リンク
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集合体
登録構造単位 | ![]()
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単位格子 |
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Components on special symmetry positions |
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要素
#1: タンパク質 | 分子量: 41322.098 Da / 分子数: 1 / 変異: C162S / 由来タイプ: 組換発現 / 由来: (組換発現) ![]() ![]() ![]() ![]() | ||||||
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#2: 化合物 | ChemComp-SB4 / | ||||||
#3: 化合物 | #4: 化合物 | ChemComp-OKZ / | #5: 水 | ChemComp-HOH / | 研究の焦点であるリガンドがあるか | Y | |
-実験情報
-実験
実験 | 手法: ![]() |
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試料調製
結晶 | マシュー密度: 2.67 Å3/Da / 溶媒含有率: 53.85 % |
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結晶化 | 温度: 291 K / 手法: 蒸気拡散法, シッティングドロップ法 詳細: 15% PEG400, 5% PEG550-MME, 0.1M CALCIUM ACETATE, 0.1M MES PH6.0 |
-データ収集
回折 | 平均測定温度: 100 K / Serial crystal experiment: N |
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放射光源 | 由来: ![]() ![]() ![]() |
検出器 | タイプ: DECTRIS PILATUS 6M-F / 検出器: PIXEL / 日付: 2018年1月29日 |
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: 0.9159 Å / 相対比: 1 |
反射 | 解像度: 1.35→72.39 Å / Num. obs: 93314 / % possible obs: 99.8 % / 冗長度: 6.4 % / Biso Wilson estimate: 13.71 Å2 / CC1/2: 1 / Net I/σ(I): 13 |
反射 シェル | 解像度: 1.35→1.37 Å / 冗長度: 5.8 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 4571 / CC1/2: 0.4 / % possible all: 99 |
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解析
ソフトウェア |
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精密化 | 構造決定の手法: ![]() 開始モデル: 6Y85 解像度: 1.35→72.39 Å / SU ML: 0.2164 / 交差検証法: FREE R-VALUE / σ(F): 0 / 位相誤差: 32.5126
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
原子変位パラメータ | Biso mean: 19.84 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
精密化ステップ | サイクル: LAST / 解像度: 1.35→72.39 Å
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拘束条件 |
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LS精密化 シェル |
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