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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: 4cox | ||||||
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タイトル | CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, INDOMETHACIN | ||||||
![]() | CYCLOOXYGENASE-2 | ||||||
![]() | OXIDOREDUCTASE / PEROXIDASE / DIOXYGENASE / CYCLOOXYGENASE / NONSTEROIDAL ANTIINFLAMMATORY DRUGS / INFLAMMATION / ARTHRITIS / PROSTAGLANDIN / PROSTAGLANDIN SYNTHASE | ||||||
機能・相同性 | ![]() Biosynthesis of DHA-derived SPMs / Biosynthesis of EPA-derived SPMs / Biosynthesis of DPAn-3 SPMs / Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives / Synthesis of 15-eicosatetraenoic acid derivatives / cellular response to non-ionic osmotic stress / positive regulation of platelet-derived growth factor production / hair cycle / cellular response to homocysteine / Nicotinamide salvaging ...Biosynthesis of DHA-derived SPMs / Biosynthesis of EPA-derived SPMs / Biosynthesis of DPAn-3 SPMs / Biosynthesis of electrophilic ω-3 PUFA oxo-derivatives / Synthesis of 15-eicosatetraenoic acid derivatives / cellular response to non-ionic osmotic stress / positive regulation of platelet-derived growth factor production / hair cycle / cellular response to homocysteine / Nicotinamide salvaging / Synthesis of Prostaglandins (PG) and Thromboxanes (TX) / positive regulation of fibroblast growth factor production / prostaglandin-endoperoxide synthase / prostaglandin-endoperoxide synthase activity / negative regulation of synaptic transmission, dopaminergic / cellular response to lead ion / response to nematode / positive regulation of transforming growth factor beta production / negative regulation of intrinsic apoptotic signaling pathway in response to osmotic stress / positive regulation of prostaglandin biosynthetic process / regulation of neuroinflammatory response / positive regulation of synaptic plasticity / positive regulation of smooth muscle contraction / oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen / cyclooxygenase pathway / response to fatty acid / response to fructose / positive regulation of fever generation / response to vitamin D / prostaglandin secretion / cellular response to fluid shear stress / nuclear outer membrane / response to angiotensin / response to manganese ion / nuclear inner membrane / prostaglandin biosynthetic process / negative regulation of smooth muscle contraction / cellular response to ATP / positive regulation of cell migration involved in sprouting angiogenesis / maintenance of blood-brain barrier / bone mineralization / negative regulation of calcium ion transport / positive regulation of vasoconstriction / decidualization / negative regulation of cell cycle / positive regulation of vascular endothelial growth factor production / response to tumor necrosis factor / positive regulation of synaptic transmission, glutamatergic / brown fat cell differentiation / response to glucocorticoid / keratinocyte differentiation / positive regulation of brown fat cell differentiation / embryo implantation / positive regulation of smooth muscle cell proliferation / negative regulation of cysteine-type endopeptidase activity involved in apoptotic process / learning / response to cytokine / caveola / regulation of blood pressure / peroxidase activity / cellular response to mechanical stimulus / memory / positive regulation of protein import into nucleus / positive regulation of peptidyl-serine phosphorylation / positive regulation of nitric oxide biosynthetic process / response to estradiol / cellular response to hypoxia / regulation of cell population proliferation / cellular response to heat / angiogenesis / response to oxidative stress / response to lipopolysaccharide / neuron projection / response to xenobiotic stimulus / positive regulation of apoptotic process / negative regulation of cell population proliferation / positive regulation of cell population proliferation / endoplasmic reticulum membrane / heme binding / negative regulation of apoptotic process / enzyme binding / protein homodimerization activity / protein-containing complex / metal ion binding / cytoplasm 類似検索 - 分子機能 | ||||||
生物種 | ![]() ![]() | ||||||
手法 | ![]() ![]() | ||||||
![]() | Kurumbail, R. / Stallings, W. | ||||||
![]() | ![]() タイトル: Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents. 著者: Kurumbail, R.G. / Stevens, A.M. / Gierse, J.K. / McDonald, J.J. / Stegeman, R.A. / Pak, J.Y. / Gildehaus, D. / Miyashiro, J.M. / Penning, T.D. / Seibert, K. / Isakson, P.C. / Stallings, W.C. #1: ![]() タイトル: Erratum. Structural Basis for Selective Inhibition of Cyclooxygenase-2 by Anti-Inflammatory Agents 著者: Kurumbail, R.G. / Stevens, A.M. / Gierse, J.K. / Mcdonald, J.J. / Stegeman, R.A. / Pak, J.Y. / Gildehaus, D. / Miyashiro, J.M. / Penning, T.D. / Seibert, K. / Isakson, P.C. / Stallings, W.C. | ||||||
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 | ![]() | 437.1 KB | 表示 | ![]() |
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PDB形式 | ![]() | 363 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 | ![]() | 2.8 MB | 表示 | ![]() |
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文書・詳細版 | ![]() | 2.9 MB | 表示 | |
XML形式データ | ![]() | 90.8 KB | 表示 | |
CIF形式データ | ![]() | 119.3 KB | 表示 | |
アーカイブディレクトリ | ![]() ![]() | HTTPS FTP |
-関連構造データ
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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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非結晶学的対称性 (NCS) | NCSドメイン:
NCS oper:
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要素
#1: タンパク質 | 分子量: 67318.719 Da / 分子数: 4 / 由来タイプ: 組換発現 / 由来: (組換発現) ![]() ![]() 発現宿主: ![]() ![]() 組織 (発現宿主): OVARIAN TISSUE 参照: UniProt: Q05769, prostaglandin-endoperoxide synthase #2: 糖 | ChemComp-NAG / #3: 化合物 | ChemComp-HEM / #4: 化合物 | ChemComp-IMN / |
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-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: 2.54 Å3/Da / 溶媒含有率: 52 % / 解説: PGHS-1 DIMER WAS USED AS THE SEARCH MODEL. | ||||||||||||||||||||||||||||||
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結晶化 | pH: 8 詳細: 20 MM SODIUM PHOSPHATE, 100 MM NACL, 0.6% BETA- OCTYLGLUCOSIDE, 10 MG/ML PROTEIN, 1MM INHIBITOR MIXED WITH A RESERVOIR SOLUTION CONTAINING 20-34% MONOMETHYL PEG 550, 10-240 MGCL2, 50 MM EPPS ...詳細: 20 MM SODIUM PHOSPHATE, 100 MM NACL, 0.6% BETA- OCTYLGLUCOSIDE, 10 MG/ML PROTEIN, 1MM INHIBITOR MIXED WITH A RESERVOIR SOLUTION CONTAINING 20-34% MONOMETHYL PEG 550, 10-240 MGCL2, 50 MM EPPS PH 8.0 IN THE RATIO OF 1:1 | ||||||||||||||||||||||||||||||
結晶化 | *PLUS 温度: 18 ℃ / 手法: 蒸気拡散法, ハンギングドロップ法 | ||||||||||||||||||||||||||||||
溶液の組成 | *PLUS
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-データ収集
回折 | 平均測定温度: 113 K |
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放射光源 | 由来: ![]() |
検出器 | タイプ: MAR scanner 300 mm plate / 検出器: IMAGE PLATE / 日付: 1995年8月1日 / 詳細: SUPPER MIRRORS |
放射 | 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: 2.9→40 Å / Num. obs: 50058 / % possible obs: 77.9 % / Observed criterion σ(I): -1.5 / 冗長度: 3.3 % / Rmerge(I) obs: 0.135 / Rsym value: 0.135 / Net I/σ(I): 8 |
反射 シェル | 解像度: 2.9→3 Å / 冗長度: 2.6 % / Rmerge(I) obs: 0.488 / Mean I/σ(I) obs: 1.77 / Rsym value: 0.488 / % possible all: 67.5 |
反射 | *PLUS Num. measured all: 1145408 |
反射 シェル | *PLUS % possible obs: 67.5 % |
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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: PROSTAGLANDIN SYNTHASE-1, PDB ENTRY 1PRH 解像度: 2.9→8 Å / Data cutoff high absF: 100000 / Data cutoff low absF: 0.1 / σ(F): 2
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原子変位パラメータ | Biso mean: 12 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
精密化ステップ | サイクル: LAST / 解像度: 2.9→8 Å
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拘束条件 |
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Refine LS restraints NCS |
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LS精密化 シェル | 解像度: 2.9→3.03 Å / Total num. of bins used: 8
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Xplor file |
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ソフトウェア | *PLUS 名称: ![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
精密化 | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
溶媒の処理 | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
原子変位パラメータ | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
拘束条件 | *PLUS
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LS精密化 シェル | *PLUS Rfactor obs: 0.264 |