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基本情報
登録情報 | データベース: PDB / ID: 5cgd | ||||||
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タイトル | Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile - (HTL14242) | ||||||
![]() | Metabotropic glutamate receptor 5,Endolysin,Metabotropic glutamate receptor 5 | ||||||
![]() | SIGNALING PROTEIN / 7TM / Receptor / GPCR / Membrane-Protein | ||||||
機能・相同性 | ![]() A2A adenosine receptor binding / phospholipase C-activating G protein-coupled glutamate receptor signaling pathway / G protein-coupled receptor activity involved in regulation of postsynaptic membrane potential / trans-synaptic signaling by endocannabinoid, modulating synaptic transmission / adenylate cyclase inhibiting G protein-coupled glutamate receptor activity / positive regulation of long-term neuronal synaptic plasticity / desensitization of G protein-coupled receptor signaling pathway / protein tyrosine kinase activator activity / neurotransmitter receptor activity involved in regulation of postsynaptic cytosolic calcium ion concentration / G protein-coupled glutamate receptor signaling pathway ...A2A adenosine receptor binding / phospholipase C-activating G protein-coupled glutamate receptor signaling pathway / G protein-coupled receptor activity involved in regulation of postsynaptic membrane potential / trans-synaptic signaling by endocannabinoid, modulating synaptic transmission / adenylate cyclase inhibiting G protein-coupled glutamate receptor activity / positive regulation of long-term neuronal synaptic plasticity / desensitization of G protein-coupled receptor signaling pathway / protein tyrosine kinase activator activity / neurotransmitter receptor activity involved in regulation of postsynaptic cytosolic calcium ion concentration / G protein-coupled glutamate receptor signaling pathway / astrocyte projection / Class C/3 (Metabotropic glutamate/pheromone receptors) / : / glutamate receptor activity / Neurexins and neuroligins / viral release from host cell by cytolysis / regulation of synaptic transmission, glutamatergic / positive regulation of calcium-mediated signaling / peptidoglycan catabolic process / protein tyrosine kinase binding / learning / dendritic shaft / locomotory behavior / G protein-coupled receptor activity / synapse organization / postsynaptic density membrane / Schaffer collateral - CA1 synapse / cognition / cellular response to amyloid-beta / cell wall macromolecule catabolic process / lysozyme / lysozyme activity / G alpha (q) signalling events / chemical synaptic transmission / host cell cytoplasm / positive regulation of MAPK cascade / learning or memory / dendritic spine / defense response to bacterium / glutamatergic synapse / dendrite / regulation of DNA-templated transcription / identical protein binding / plasma membrane / cytoplasm 類似検索 - 分子機能 | ||||||
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![]() | Christopher, J.A. / Aves, S.J. / Bennett, K.A. / Dore, A.S. / Errey, J.C. / Jazayeri, A. / Marshall, F.H. / Okrasa, K. / Serrano-Vega, M.J. / Tehan, B.G. ...Christopher, J.A. / Aves, S.J. / Bennett, K.A. / Dore, A.S. / Errey, J.C. / Jazayeri, A. / Marshall, F.H. / Okrasa, K. / Serrano-Vega, M.J. / Tehan, B.G. / Wiggin, G.R. / Congreve, M. | ||||||
![]() | ![]() タイトル: Fragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile). 著者: Christopher, J.A. / Aves, S.J. / Bennett, K.A. / Dore, A.S. / Errey, J.C. / Jazayeri, A. / Marshall, F.H. / Okrasa, K. / Serrano-Vega, M.J. / Tehan, B.G. / Wiggin, G.R. / Congreve, M. #1: ![]() タイトル: Structure of class C GPCR metabotropic glutamate receptor 5 transmembrane domain. 著者: Dore, A.S. / Okrasa, K. / Patel, J.C. / Serrano-Vega, M. / Bennett, K. / Cooke, R.M. / Errey, J.C. / Jazayeri, A. / Khan, S. / Tehan, B. / Weir, M. / Wiggin, G.R. / Marshall, F.H. | ||||||
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構造の表示
構造ビューア | 分子: ![]() ![]() |
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PDBx/mmCIF形式 | ![]() | 98.8 KB | 表示 | ![]() |
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PDB形式 | ![]() | 72.8 KB | 表示 | ![]() |
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-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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要素
#1: タンパク質 | 分子量: 49802.531 Da / 分子数: 1 変異: E579A N667Y I669A G675M C1054T C1097A T742A S753A,E579A N667Y I669A G675M C1054T C1097A T742A S753A,E579A N667Y I669A G675M C1054T C1097A T742A S753A 由来タイプ: 組換発現 詳細: mGluR5 transmembrane domain from Homo Sapiens fused with T4-Lysozyme from Enterobacteria Phage T4 in complex with the new chemical entity (NCE): 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile 由来: (組換発現) ![]() ![]() 遺伝子: GRM5, GPRC1E, MGLUR5 / 細胞株 (発現宿主): Sf21 発現宿主: ![]() ![]() 参照: UniProt: P41594, UniProt: P00720, lysozyme | ||||
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#2: 化合物 | ChemComp-OLA / #3: 化合物 | ChemComp-51E / | #4: 水 | ChemComp-HOH / | |
-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: 2.53 Å3/Da / 溶媒含有率: 51.37 % |
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結晶化 | 温度: 293.1 K / 手法: 脂質キュービック相法 / pH: 6.8 詳細: 24-34% V/V PEG400, 0.2 M AMMONIUM PHOSPHATE DIBASIC, 0.1 M MES, PH 6.8, |
-データ収集
回折 | 平均測定温度: 200 K |
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放射光源 | 由来: ![]() ![]() ![]() |
検出器 | タイプ: DECTRIS PILATUS 6M / 検出器: PIXEL / 日付: 2014年5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: 0.96861 Å / 相対比: 1 |
反射 | 解像度: 2.6→34.51 Å / Num. obs: 14891 / % possible obs: 95.3 % / 冗長度: 3.3 % / Biso Wilson estimate: 33.43 Å2 / Rmerge(I) obs: 0.152 / Net I/σ(I): 7 |
反射 シェル | 解像度: 2.6→2.72 Å / 冗長度: 3.3 % / Rmerge(I) obs: 0.723 / Mean I/σ(I) obs: 2 / % possible all: 96.5 |
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解析
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精密化 | 構造決定の手法: ![]() 開始モデル: 4OO9 解像度: 2.603→29.747 Å / SU ML: 0.33 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 29.35 / 立体化学のターゲット値: ML
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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 / 溶媒モデル: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||
原子変位パラメータ | Biso mean: 37 Å2 | ||||||||||||||||||||||||||||||||||||||||||
精密化ステップ | サイクル: LAST / 解像度: 2.603→29.747 Å
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LS精密化 シェル |
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