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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: 1ut6 | ||||||
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タイトル | Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with N-9-(1',2',3',4'-Tetrahydroacridinyl)-1,8- diaminooctane at 2.4 angstroms resolution. | ||||||
![]() | ACETYLCHOLINESTERASE | ||||||
![]() | HYDROLASE / SERINE HYDROLASE / ACETYLCHOLINESTERASE / NEUROTRANSMITTER CLEAVAGE / ALZHEIMER'S DISEASE / BIVALENT LIGAND / DUAL-SITE BINDING / INHIBITOR / TACRINE / AMINE / HETERODIMER / SERINE ESTERASE SYNAPSE / MEMBRANE / NERVE / MUSCLE / GPI-ANCHOR NEUROTRANSMITTER DEGRADATION / GLYCOPROTEIN | ||||||
機能・相同性 | ![]() acetylcholine catabolic process in synaptic cleft / acetylcholinesterase / acetylcholinesterase activity / choline metabolic process / side of membrane / synaptic cleft / synapse / extracellular space / plasma membrane 類似検索 - 分子機能 | ||||||
生物種 | ![]() ![]() | ||||||
手法 | ![]() ![]() | ||||||
![]() | Brumshtein, B. / Wong, D.M. / Greenblatt, H.M. / Carlier, P.R. / Pang, Y.-P. / Silman, I. / Sussman, J.L. | ||||||
![]() | ![]() タイトル: Complexes of Alkylene-Linked Tacrine Dimers with Torpedo Californica Acetylcholinesterase: Binding of Bis(5)-Tacrine Produces a Dramatic Rearrangement in the Active-Site Gorge. 著者: Rydberg, E.H. / Brumshtein, B. / Greenblatt, H.M. / Wong, D.M. / Shaya, D. / Williams, L.D. / Carlier, P.R. / Pang, Y.-P. / Silman, I. / Sussman, J.L. #1: ![]() タイトル: Acetylcholinesterase Complexed with Bivalent Ligands Related to Huperzine A: Experimental Evidence for Species-Dependent Protein-Ligand Complementarity 著者: Wong, D.M. / Greenblatt, H.M. / Dvir, H. / Carlier, P.R. / Han, Y.-F. / Pang, Y.-P. / Silman, I. / Sussman, J.L. #2: ジャーナル: J.Med.Chem. / 年: 1999 タイトル: Heterodimeric Tacrine-Based Acetylcholinesterase Inhibitors: Investigating Ligand-Peripheral Site Interactions 著者: Carlier, P.R. / Chow, E.S.-H. / Han, Y.-F. / Liu, J. / El Yazal, J. / Pang, Y.-P. #3: ジャーナル: J. Comput. Aided Mol. Des. / 年: 1994 タイトル: Prediction of the Binding Sites of Huperzine a in Acetylcholinesterase by Docking Studies 著者: Pang, Y.-P. / Kozikowski, A.P. #4: ![]() タイトル: Quaternary Ligand Binding to Aromatic Residues in the Active-Site Gorge of Acetylcholinesterase 著者: Harel, M. / Schalk, I. / Ehret-Sabatier, L. / Bouet, F. / Goeldner, M. / Hirth, C. / Axelsen, P.H. / Silman, I. / Sussman, J.L. #5: ジャーナル: Science / 年: 1991 タイトル: Atomic Structure of Acetylcholinesterase from Torpedo Californica: A Prototypic Acetylcholine-Binding Protein 著者: Sussman, J.L. / Harel, M. / Frolow, F. / Oefner, C. / Goldman, A. / Toker, L. / Silman, I. | ||||||
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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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PDBx/mmCIF形式 | ![]() | 124.6 KB | 表示 | ![]() |
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PDB形式 | ![]() | 95.4 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 | ![]() | 653.3 KB | 表示 | ![]() |
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文書・詳細版 | ![]() | 661.9 KB | 表示 | |
XML形式データ | ![]() | 23.2 KB | 表示 | |
CIF形式データ | ![]() | 32.7 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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1 | ![]()
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単位格子 |
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要素
#1: タンパク質 | 分子量: 60792.516 Da / 分子数: 1 / 由来タイプ: 天然 詳細: SYNTHETIC HETEROBIVALENT TACRINE-BASED DIMER, A8NH2 (N-9-(1', 2', 3', 4'-TETRAHYDROACRIDINYL)-1, 8-DIAMINOOCTANE) DIHYDROCHLORIDE WITH THE TACRINE MOIETY BOUND TO THE 'ANIONIC' SUBSITE, NEAR ...詳細: SYNTHETIC HETEROBIVALENT TACRINE-BASED DIMER, A8NH2 (N-9-(1', 2', 3', 4'-TETRAHYDROACRIDINYL)-1, 8-DIAMINOOCTANE) DIHYDROCHLORIDE WITH THE TACRINE MOIETY BOUND TO THE 'ANIONIC' SUBSITE, NEAR THE BOTTOM OF THE ACTIVE SITE GORGE, AND THE 8-AMINO MOIETY BOUND TO THE 'PERIPHERAL' ANIONIC SITE (PAS) AT THE TOP OF THE GORGE OF TCACHE. THE LIGAND, A8NH2, THUS BINDS BY SPANNING THE ACTIVE-SITE GORGE. 由来: (天然) ![]() ![]() | ||||||||
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#2: 糖 | #3: 化合物 | ChemComp-A8N / | #4: 水 | ChemComp-HOH / | 構成要素の詳細 | PROTEIN HYDROLYZES | 配列の詳細 | THE SEQUENCE DESCRIBED BELOW IS THAT OF THE T-ISOFORM SPLICE VARIANT OF SWISSPROT ENTRY P04058 AND ...THE SEQUENCE DESCRIBED BELOW IS THAT OF THE T-ISOFORM SPLICE VARIANT OF SWISSPROT ENTRY P04058 AND ANNOTATED IN FTID=VSP_001460 GLU A 536 SWS P04058 ALA 557 THR A 537 SWS P04058 CYS 558 | |
-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: 4.04 Å3/Da / 溶媒含有率: 69.56 % |
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結晶化 | 温度: 277 K / pH: 5.8 詳細: PROTEIN WAS CRYSTALLISED FROM 28-33% V/V PEG 200 0.5M MES PH 5.8 AT 4 DEG. CELSIUS; THEN SOAKED IN MOTHER LIQUOR (40% V/V PEG 200 IN 0.1 M MES BUFFER, PH 5.8) CONTAINING 2MM N-9-(1',2',3',4'- ...詳細: PROTEIN WAS CRYSTALLISED FROM 28-33% V/V PEG 200 0.5M MES PH 5.8 AT 4 DEG. CELSIUS; THEN SOAKED IN MOTHER LIQUOR (40% V/V PEG 200 IN 0.1 M MES BUFFER, PH 5.8) CONTAINING 2MM N-9-(1',2',3',4'-TETRAHYDROACRIDINYL) -1,8-DIAMINOOCTANE BIS-HYDROCHLORIDE (A8NH2.2HCL) |
-データ収集
回折 | 平均測定温度: 120 K |
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放射光源 | 由来: ![]() |
検出器 | タイプ: RIGAKU IMAGE PLATE / 検出器: IMAGE PLATE / 日付: 2001年1月18日 / 詳細: OSMIC BLUE CONFOCAL MIRRO |
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: 1.5418 Å / 相対比: 1 |
反射 | 解像度: 2.4→30 Å / Num. obs: 38785 / % possible obs: 97 % / 冗長度: 3.22 % / Biso Wilson estimate: 37.2 Å2 / Rmerge(I) obs: 0.053 / Net I/σ(I): 16.9 |
反射 シェル | 解像度: 2.4→2.49 Å / 冗長度: 9.95 % / Rmerge(I) obs: 0.397 / Mean I/σ(I) obs: 2.44 / % possible all: 97.5 |
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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: PDB ENTRY 2ACE 解像度: 2.4→29.14 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 1843636.65 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 詳細: SEVERAL RESIDUES ARE NOT SEEN IN THE CRYSTAL STRUCTURE, DUE TO DISORDER. THESE INCLUDE ASP A1, ASP A2, HIS A3 AND THE C-TERMINAL RESIDUES AFTER THR A535. SEVERAL RESIDUES MISSING IN CHAIN ...詳細: SEVERAL RESIDUES ARE NOT SEEN IN THE CRYSTAL STRUCTURE, DUE TO DISORDER. THESE INCLUDE ASP A1, ASP A2, HIS A3 AND THE C-TERMINAL RESIDUES AFTER THR A535. SEVERAL RESIDUES MISSING IN CHAIN BREAK, FROM HIS A486 - GLU A489 (INCLUSIVE).
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 38.7999 Å2 / ksol: 0.351354 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
原子変位パラメータ | Biso mean: 46.7 Å2
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Refine analyze |
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精密化ステップ | サイクル: LAST / 解像度: 2.4→29.14 Å
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拘束条件 |
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LS精密化 シェル | 解像度: 2.4→2.49 Å / Rfactor Rfree error: 0.024 / Total num. of bins used: 10
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Xplor file |
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