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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: 1ive | |||||||||
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タイトル | STRUCTURES OF AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE | |||||||||
![]() | INFLUENZA A SUBTYPE N2 NEURAMINIDASE | |||||||||
![]() | HYDROLASE (O-GLYCOSYL) | |||||||||
機能・相同性 | ![]() exo-alpha-(2->3)-sialidase activity / exo-alpha-(2->6)-sialidase activity / exo-alpha-(2->8)-sialidase activity / exo-alpha-sialidase / viral budding from plasma membrane / carbohydrate metabolic process / host cell plasma membrane / virion membrane / membrane / metal ion binding 類似検索 - 分子機能 | |||||||||
生物種 | ![]() ![]() | |||||||||
手法 | ![]() | |||||||||
![]() | Jedrzejas, M.J. / Luo, M. | |||||||||
![]() | ![]() タイトル: Structures of aromatic inhibitors of influenza virus neuraminidase. 著者: Jedrzejas, M.J. / Singh, S. / Brouillette, W.J. / Laver, W.G. / Air, G.M. / Luo, M. #1: ![]() タイトル: Structure-Based Inhibitors of Influenza Viral Neuraminidase. A Benzoic Acid Lead with Novel Interaction 著者: Singh, S. / Jedrzejas, M.J. / Singh, S. / Air, G.M. / Luo, M. / Laver, W.G. / Brouillette, W.J. #2: ![]() タイトル: Benzoic Acid Inhibitors of Influenza Virus Neuraminidase 著者: Luo, M. / Jedrzejas, M.J. / Singh, S. / White, C.L. / Brouillette, W.J. / Air, G.M. / Laver, W.G. #3: ![]() タイトル: Three-Dimensional Structure of the Neuraminidase of Influenza Virus A(Slash)Tokyo(Slash)3(Slash)67 at 2.2 Angstroms Resolution 著者: Varghese, J.N. / Colman, P.M. | |||||||||
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 | ![]() | 200.9 KB | 表示 | ![]() |
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PDB形式 | ![]() | 166.1 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 | ![]() | 2.9 MB | 表示 | ![]() |
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文書・詳細版 | ![]() | 3 MB | 表示 | |
XML形式データ | ![]() | 38.8 KB | 表示 | |
CIF形式データ | ![]() | 50.1 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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Atom site foot note | 1: TYR 284 - PRO 285 OMEGA = 215.65 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION 2: CIS PROLINE - PRO 326 3: ASP 329 - ASP 330 OMEGA = 210.05 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION 4: THR 385 - PRO 386 OMEGA = 216.37 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION 5: ARG 430 - LYS 431 OMEGA = 233.92 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION | ||||||||
非結晶学的対称性 (NCS) | NCS oper: (Code: given / Matrix: (1),詳細 | MTRIX THE TRANSFORMATIONS PRESENTED ON MTRIX RECORDS BELOW DESCRIBE NON-CRYSTALLOGRAPHIC RELATIONSHIPS AMONG THE VARIOUS DOMAINS IN THIS ENTRY. APPLYING THE APPROPRIATE MTRIX TRANSFORMATION TO THE RESIDUES LISTED FIRST WILL YIELD APPROXIMATE COORDINATES FOR THE RESIDUES LISTED SECOND. APPLIED TO TRANSFORMED TO MTRIX RESIDUES RESIDUES RMSD M1 82 .. 469 .. | |
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要素
-タンパク質 , 1種, 2分子 AB
#1: タンパク質 | 分子量: 43141.012 Da / 分子数: 2 / 由来タイプ: 組換発現 由来: (組換発現) ![]() 株: A/Tokyo/3/1967 H2N2 / 参照: UniProt: P06820, exo-alpha-sialidase |
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-糖 , 5種, 8分子
#2: 多糖 | #3: 多糖 | beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6) ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | #4: 多糖 | #5: 多糖 | #6: 多糖 | beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | |
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-非ポリマー , 2種, 4分子 ![](data/chem/img/CA.gif)
![](data/chem/img/ST3.gif)
![](data/chem/img/ST3.gif)
#7: 化合物 | #8: 化合物 | |
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-詳細
非ポリマーの詳細 | THE CALCIUM, CA 470, STABILIZES A LOOP NEAR THE NEURAMINIDASE ACTIVE SITE. THE BANA108 INHIBITOR IS ...THE CALCIUM, CA 470, STABILIZES |
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由来についての詳細 | MOLECULE_NAME: BANA108 SYNTHETIC. SEE SINGH ET AL. (SUBMITTED TO J. MED CHEM.) AND JEDRZEJAS ET AL. ...MOLECULE_NAME: BANA108 SYNTHETIC. SEE SINGH ET AL. (SUBMITTED TO J. MED CHEM.) AND JEDRZEJAS ET AL. (ACCEPTED BY BIOCHEMIST |
-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: 3.52 Å3/Da / 溶媒含有率: 65.04 % |
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結晶化 | 詳細: NATIVE CRYSTALS SOAKED IN 5MM BANA108 SOLUTION, PH 6.8. |
結晶 | *PLUS 溶媒含有率: 58 % |
結晶化 | *PLUS 手法: 蒸気拡散法, ハンギングドロップ法 |
-データ収集
放射 | 散乱光タイプ: x-ray |
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放射波長 | 相対比: 1 |
反射 | Num. obs: 25898 / Observed criterion σ(I): 1 |
反射 | *PLUS Rmerge(I) obs: 0.093 |
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解析
ソフトウェア |
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精密化 | 解像度: 2.4→6.5 Å / σ(F): 4 詳細: ONLY HALF OF THE ASYMMETRIC UNIT WAS REFINED; THE REMAINING HALF WAS GENERATED USING A NONCRYSTALLOGRAPHIC TWO-FOLD AXIS. THE TOPOLOGY AND PARAMETER VALUES GENERATED FOR THE BANA108 RESIDUES ...詳細: ONLY HALF OF THE ASYMMETRIC UNIT WAS REFINED; THE REMAINING HALF WAS GENERATED USING A NONCRYSTALLOGRAPHIC TWO-FOLD AXIS. THE TOPOLOGY AND PARAMETER VALUES GENERATED FOR THE BANA108 RESIDUES WERE EITHER TAKEN DIRECTLY FROM THE LITERATURE OR BY COMPARISON TO OTHER SIMILAR STRUCTURES IN THE X-PLOR TOPOLOGY AND PARAMETER LIBRARY FILES. MORE INFORMATION CONCERNING THE REFINEMENT PROTOCOLS AND BANA108 FILES IS PRESENTED IN THE ORIGINATING PAPER.
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精密化ステップ | サイクル: LAST / 解像度: 2.4→6.5 Å
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拘束条件 |
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