+データを開く
-基本情報
登録情報 | データベース: PDB / ID: 2ooh | ||||||
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タイトル | Crystal Structure of MIF bound to a Novel Inhibitor, OXIM-11 | ||||||
要素 | Macrophage migration inhibitory factor | ||||||
キーワード | ISOMERASE (異性化酵素) / alternative ligand-binding modes | ||||||
機能・相同性 | 機能・相同性情報 positive regulation of prostaglandin secretion involved in immune response / positive regulation of myeloid leukocyte cytokine production involved in immune response / フェニルピルビン酸タウトメラーゼ / L-ドパクロムイソメラーゼ / dopachrome isomerase activity / phenylpyruvate tautomerase activity / positive regulation of lipopolysaccharide-mediated signaling pathway / cytokine receptor binding / positive regulation of arachidonic acid secretion / negative regulation of myeloid cell apoptotic process ...positive regulation of prostaglandin secretion involved in immune response / positive regulation of myeloid leukocyte cytokine production involved in immune response / フェニルピルビン酸タウトメラーゼ / L-ドパクロムイソメラーゼ / dopachrome isomerase activity / phenylpyruvate tautomerase activity / positive regulation of lipopolysaccharide-mediated signaling pathway / cytokine receptor binding / positive regulation of arachidonic acid secretion / negative regulation of myeloid cell apoptotic process / negative regulation of mature B cell apoptotic process / negative regulation of macrophage chemotaxis / positive regulation of chemokine (C-X-C motif) ligand 2 production / prostaglandin biosynthetic process / carboxylic acid metabolic process / regulation of macrophage activation / negative regulation of protein metabolic process / negative regulation of intrinsic apoptotic signaling pathway in response to DNA damage by p53 class mediator / chemoattractant activity / protein homotrimerization / positive regulation of protein kinase A signaling / negative regulation of cellular senescence / negative regulation of DNA damage response, signal transduction by p53 class mediator / DNA damage response, signal transduction by p53 class mediator / positive regulation of B cell proliferation / positive regulation of phosphorylation / Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation / negative regulation of cell migration / cytokine activity / positive regulation of cytokine production / Cell surface interactions at the vascular wall / positive regulation of fibroblast proliferation / 細胞老化 / positive regulation of peptidyl-tyrosine phosphorylation / positive regulation of tumor necrosis factor production / positive regulation of peptidyl-serine phosphorylation / secretory granule lumen / protease binding / vesicle / ficolin-1-rich granule lumen / cell surface receptor signaling pathway / positive regulation of ERK1 and ERK2 cascade / 炎症 / negative regulation of gene expression / 自然免疫系 / positive regulation of cell population proliferation / Neutrophil degranulation / negative regulation of apoptotic process / 細胞膜 / extracellular space / extracellular exosome / extracellular region / 核質 / identical protein binding / 細胞膜 / 細胞質基質 / 細胞質 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: 1.85 Å | ||||||
データ登録者 | Crichlow, G.V. / Al-Abed, Y. / Lolis, E. | ||||||
引用 | ジャーナル: J.Biol.Chem. / 年: 2007 タイトル: Alternative chemical modifications reverse the binding orientation of a pharmacophore scaffold in the active site of macrophage migration inhibitory factor. 著者: Crichlow, G.V. / Cheng, K.F. / Dabideen, D. / Ochani, M. / Aljabari, B. / Pavlov, V.A. / Miller, E.J. / Lolis, E. / Al-Abed, Y. | ||||||
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 | 2ooh.cif.gz | 86 KB | 表示 | PDBx/mmCIF形式 |
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PDB形式 | pdb2ooh.ent.gz | 64.9 KB | 表示 | PDB形式 |
PDBx/mmJSON形式 | 2ooh.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/oo/2ooh ftp://data.pdbj.org/pub/pdb/validation_reports/oo/2ooh | 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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詳細 | The asymmetric unit contains one homotrimer of MIF, which is presumed to be thre biological unit. |
-要素
#1: タンパク質 | 分子量: 12355.056 Da / 分子数: 3 / 由来タイプ: 組換発現 / 由来: (組換発現) Homo sapiens (ヒト) / 遺伝子: MIF / プラスミド: pET11b / 生物種 (発現宿主): Escherichia coli / 発現宿主: Escherichia coli BL21(DE3) (大腸菌) / 株 (発現宿主): BL21(DE3) 参照: UniProt: P14174, フェニルピルビン酸タウトメラーゼ #2: 化合物 | ChemComp-SO4 / #3: 化合物 | #4: 化合物 | #5: 水 | ChemComp-HOH / | |
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-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: 3.67 Å3/Da / 溶媒含有率: 66.45 % |
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結晶化 | 温度: 296 K / 手法: 蒸気拡散法, ハンギングドロップ法 / pH: 7.5 詳細: 50% saturated ammonium sulfate, 4% isopropanol, 0.1 M tris(hydroxymethyl)aminomethane,mixed with protein:inhibitor complex in a 1:1 ratio, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 296K |
-データ収集
回折 | 平均測定温度: 93 K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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放射光源 | 由来: 回転陽極 / タイプ: RIGAKU / 波長: 1.5418 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
検出器 | タイプ: RIGAKU RAXIS IV / 検出器: IMAGE PLATE / 日付: 2006年1月17日 / 詳細: mirrors | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
放射 | モノクロメーター: graphite / 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: 1.85→110 Å / Num. obs: 46128 / % possible obs: 98.2 % / Observed criterion σ(I): -3 / 冗長度: 4.6 % / Rmerge(I) obs: 0.061 / Χ2: 1.334 / Net I/σ(I): 20.1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
反射 シェル |
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-位相決定
Phasing MR | Rfactor: 0.332 / Cor.coef. Fo:Fc: 0.727 / Cor.coef. Io to Ic: 0.67
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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: 分子置換 開始モデル: PDB entry 1LJT 解像度: 1.85→110 Å / Isotropic thermal model: isotropic 交差検証法: throughout, until most of the model was completed, then all observed data were used in some of the later refinement rounds. (R-free value quoted is that obtained before refinement ...交差検証法: throughout, until most of the model was completed, then all observed data were used in some of the later refinement rounds. (R-free value quoted is that obtained before refinement was performed against all data). σ(F): 0 / 立体化学のターゲット値: Engh & Huber 詳細: OXIM-11 molecules were modelled with partial occupancies. Glycerol molecules modelled in the same active sites as OXIM-11 have occupancies were modlled as having occupancies equal to 1-(OXIM- ...詳細: OXIM-11 molecules were modelled with partial occupancies. Glycerol molecules modelled in the same active sites as OXIM-11 have occupancies were modlled as having occupancies equal to 1-(OXIM-11 occupancy for that active site). The ratio of OXIM-11 to glycerol occupancy for each active site was determined by occupancy refinement in CNS
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原子変位パラメータ | Biso mean: 22.76 Å2 | ||||||||||||||||||||||||||||||||||||
精密化ステップ | サイクル: LAST / 解像度: 1.85→110 Å
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