+データを開く
-基本情報
登録情報 | データベース: PDB / ID: 6y8i | |||||||||
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タイトル | Fragment KCL_I013 in complex with IL-1-beta | |||||||||
要素 | Interleukin-1 betaインターロイキン-1β | |||||||||
キーワード | SIGNALING PROTEIN / FBDD / FRAGMENT BASED DRUG DESIGN / XCHEM / IL1B (インターロイキン-1β) | |||||||||
機能・相同性 | 機能・相同性情報 smooth muscle adaptation / positive regulation of T cell mediated immunity / hyaluronan biosynthetic process / positive regulation of myosin light chain kinase activity / negative regulation of adiponectin secretion / negative regulation of lipid metabolic process / positive regulation of lipid catabolic process / negative regulation of glucose transmembrane transport / positive regulation of cell adhesion molecule production / positive regulation of T-helper 1 cell cytokine production ...smooth muscle adaptation / positive regulation of T cell mediated immunity / hyaluronan biosynthetic process / positive regulation of myosin light chain kinase activity / negative regulation of adiponectin secretion / negative regulation of lipid metabolic process / positive regulation of lipid catabolic process / negative regulation of glucose transmembrane transport / positive regulation of cell adhesion molecule production / positive regulation of T-helper 1 cell cytokine production / positive regulation of complement activation / positive regulation of calcidiol 1-monooxygenase activity / cellular response to interleukin-17 / sequestering of triglyceride / positive regulation of RNA biosynthetic process / monocyte aggregation / negative regulation of gap junction assembly / positive regulation of prostaglandin secretion / positive regulation of prostaglandin biosynthetic process / positive regulation of immature T cell proliferation in thymus / vascular endothelial growth factor production / positive regulation of neuroinflammatory response / fever generation / regulation of defense response to virus by host / positive regulation of fever generation / CLEC7A/inflammasome pathway / regulation of establishment of endothelial barrier / positive regulation of membrane protein ectodomain proteolysis / Interleukin-1 processing / response to carbohydrate / interleukin-1 receptor binding / positive regulation of monocyte chemotactic protein-1 production / positive regulation of vascular endothelial growth factor receptor signaling pathway / positive regulation of granulocyte macrophage colony-stimulating factor production / negative regulation of synaptic transmission / regulation of canonical NF-kappaB signal transduction / positive regulation of heterotypic cell-cell adhesion / interleukin-1-mediated signaling pathway / positive regulation of p38MAPK cascade / regulation of nitric-oxide synthase activity / cellular response to organic substance / response to ATP / Interleukin-10 signaling / regulation of insulin secretion / positive regulation of cell division / regulation of neurogenesis / negative regulation of extrinsic apoptotic signaling pathway in absence of ligand / positive regulation of vascular endothelial growth factor production / positive regulation of epithelial to mesenchymal transition / ectopic germ cell programmed cell death / Pyroptosis / Purinergic signaling in leishmaniasis infection / negative regulation of lipid catabolic process / positive regulation of glial cell proliferation / JNK cascade / 着床 / negative regulation of insulin receptor signaling pathway / extrinsic apoptotic signaling pathway in absence of ligand / positive regulation of T cell proliferation / positive regulation of interleukin-2 production / response to interleukin-1 / regulation of ERK1 and ERK2 cascade / 好中球 / negative regulation of MAP kinase activity / positive regulation of mitotic nuclear division / positive regulation of protein export from nucleus / 分泌 / cytokine activity / positive regulation of interleukin-8 production / astrocyte activation / positive regulation of JNK cascade / positive regulation of MAP kinase activity / positive regulation of inflammatory response / negative regulation of neurogenesis / positive regulation of interleukin-6 production / Interleukin-1 signaling / cytokine-mediated signaling pathway / positive regulation of non-canonical NF-kappaB signal transduction / cellular response to mechanical stimulus / positive regulation of angiogenesis / positive regulation of nitric oxide biosynthetic process / positive regulation of DNA-binding transcription factor activity / positive regulation of type II interferon production / cellular response to xenobiotic stimulus / integrin binding / cell-cell signaling / positive regulation of NF-kappaB transcription factor activity / positive regulation of canonical NF-kappaB signal transduction / Interleukin-4 and Interleukin-13 signaling / cellular response to lipopolysaccharide / response to lipopolysaccharide / リソソーム / positive regulation of cell migration / defense response to Gram-positive bacterium / 免疫応答 / 炎症 / positive regulation of protein phosphorylation / protein domain specific binding / negative regulation of cell population proliferation / apoptotic process 類似検索 - 分子機能 | |||||||||
生物種 | Homo sapiens (ヒト) | |||||||||
手法 | X線回折 / シンクロトロン / 分子置換 / 解像度: 1.46 Å | |||||||||
データ登録者 | De Nicola, G.F. / Nichols, C.E. | |||||||||
資金援助 | 英国, 2件
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引用 | ジャーナル: To Be Published タイトル: Fragment KCL_I013 in complex with IL-1-beta 著者: De Nicola, G.F. / Nichols, C.E. | |||||||||
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 | 6y8i.cif.gz | 51.8 KB | 表示 | PDBx/mmCIF形式 |
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PDB形式 | pdb6y8i.ent.gz | 29.1 KB | 表示 | PDB形式 |
PDBx/mmJSON形式 | 6y8i.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/y8/6y8i ftp://data.pdbj.org/pub/pdb/validation_reports/y8/6y8i | HTTPS FTP |
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-関連構造データ
関連構造データ | 5r85S S: 精密化の開始モデル |
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類似構造データ |
-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: 17395.832 Da / 分子数: 1 / 由来タイプ: 組換発現 / 由来: (組換発現) Homo sapiens (ヒト) / 遺伝子: IL1B, IL1F2 / 発現宿主: Escherichia coli (大腸菌) / 参照: UniProt: P01584 |
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#2: 化合物 | ChemComp-SO4 / |
#3: 化合物 | ChemComp-OGE / |
#4: 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: 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: 3.26 Å3/Da / 溶媒含有率: 62.27 % |
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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: 2.8M ammonium sulphate and 0.1M Tris pH7.9 |
-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: シンクロトロン / サイト: Diamond / ビームライン: I03 / 波長: 0.9763 Å |
検出器 | タイプ: DECTRIS PILATUS 6M-F / 検出器: PIXEL / 日付: 2019年9月17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: 0.9763 Å / 相対比: 1 |
反射 | 解像度: 1.46→37.79 Å / Num. obs: 37604 / % possible obs: 97 % / 冗長度: 6.8 % / Biso Wilson estimate: 31.27 Å2 / CC1/2: 1 / Net I/σ(I): 16.9 |
反射 シェル | 解像度: 1.46→1.49 Å / Mean I/σ(I) obs: 1.1 / Num. unique obs: 1878 / CC1/2: 0.5 |
-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 開始モデル: 5R85 解像度: 1.46→24.5 Å / SU ML: 0.2014 / 交差検証法: FREE R-VALUE / σ(F): 0.31 / 位相誤差: 26.7472
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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: 37.51 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
精密化ステップ | サイクル: LAST / 解像度: 1.46→24.5 Å
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拘束条件 |
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LS精密化 シェル |
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