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基本情報
登録情報 | データベース: PDB / ID: 1cse | ||||||
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タイトル | THE HIGH-RESOLUTION X-RAY CRYSTAL STRUCTURE OF THE COMPLEX FORMED BETWEEN SUBTILISIN CARLSBERG AND EGLIN C, AN ELASTASE INHIBITOR FROM THE LEECH HIRUDO MEDICINALIS. STRUCTURAL ANALYSIS, SUBTILISIN STRUCTURE AND INTERFACE GEOMETRY | ||||||
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![]() | COMPLEX(SERINE PROTEINASE-INHIBITOR) | ||||||
機能・相同性 | ![]() subtilisin / serine-type endopeptidase inhibitor activity / response to wounding / serine-type endopeptidase activity / proteolysis / extracellular space / metal ion binding 類似検索 - 分子機能 | ||||||
生物種 | ![]() ![]() ![]() | ||||||
手法 | ![]() | ||||||
![]() | Bode, W. | ||||||
![]() | ![]() タイトル: The high-resolution X-ray crystal structure of the complex formed between subtilisin Carlsberg and eglin c, an elastase inhibitor from the leech Hirudo medicinalis. Structural analysis, ...タイトル: The high-resolution X-ray crystal structure of the complex formed between subtilisin Carlsberg and eglin c, an elastase inhibitor from the leech Hirudo medicinalis. Structural analysis, subtilisin structure and interface geometry. 著者: Bode, W. / Papamokos, E. / Musil, D. #1: ![]() タイトル: Refined 1.2 Angstroms Crystal Structure of the Complex Formed between Subtilisin Carlsberg and the Inhibitor Eglin C. Molecular Structure of Eglin and its Detailed Interaction with Subtilisin 著者: Bode, W. / Papamokos, E. / Musil, D. / Seemueller, U. / Fritz, H. #2: ![]() タイトル: Crystal and Molecular Structure of the Inhibitor Eglin from Leeches in Complex with Subtilisin Carlsberg 著者: Mcphalen, C.A. / Schnebli, H.P. / James, M.N.G. | ||||||
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構造の表示
構造ビューア | 分子: ![]() ![]() |
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その他 | ![]() |
-検証レポート
文書・要旨 | ![]() | 385.2 KB | 表示 | ![]() |
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文書・詳細版 | ![]() | 395.8 KB | 表示 | |
XML形式データ | ![]() | 9.9 KB | 表示 | |
CIF形式データ | ![]() | 16.7 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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単位格子 |
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Atom site foot note | 1: RESIDUE PRO 168 IS A CIS PROLINE. / 2: RESIDUE THR 211 IS A CIS THREONINE. / 3: SEE REMARK 3. |
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要素
#1: タンパク質 | 分子量: 27306.199 Da / 分子数: 1 / 由来タイプ: 組換発現 / 由来: (組換発現) ![]() ![]() | ||
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#2: タンパク質 | 分子量: 8099.025 Da / 分子数: 1 / 由来タイプ: 組換発現 / 由来: (組換発現) ![]() | ||
#3: 化合物 | #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: 2.29 Å3/Da / 溶媒含有率: 46.4 % |
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結晶化 | *PLUS 温度: 20 ℃ / pH: 6.5 / 手法: 蒸気拡散法, ハンギングドロップ法 / 詳細: seeding |
溶液の組成 | *PLUS 濃度: 4-5 % / 一般名: PEG |
-データ収集
反射 | *PLUS 最高解像度: 1.2 Å / Num. obs: 46280 / % possible obs: 45 % / Num. measured all: 94661 / Rmerge(I) obs: 0.092 |
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解析
ソフトウェア | 名称: EREF / 分類: 精密化 | ||||||||||||
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精密化 | 解像度: 1.2→10 Å 詳細: RESIDUE THR 211 IS A CIS THREONINE. IT WAS ORIGINALLY MODELLED AS A TRANS CONFORMER. AS OUTLINED IN REFERENCE 1 ABOVE, HOWEVER, THE MAIN CHAIN ANGLES OF THIS RESIDUE WERE OUTSIDE THE ALLOWED ...詳細: RESIDUE THR 211 IS A CIS THREONINE. IT WAS ORIGINALLY MODELLED AS A TRANS CONFORMER. AS OUTLINED IN REFERENCE 1 ABOVE, HOWEVER, THE MAIN CHAIN ANGLES OF THIS RESIDUE WERE OUTSIDE THE ALLOWED REGIONS AND THE FIT TO THE ELECTRON DENSITY WAS STILL INSUFFICIENT. THE CIS CONFORMER GIVEN IN THIS ENTRY FITS MUCH BETTER. THE MODIFIED MODEL HAS BEEN SUBJECTED TO TWO FURTHER MINICYCLES OF POSITIONAL AND B FACTOR REFINEMENT WITHOUT GROSS CONFORMATION CHANGES AND WITHOUT AFFECTING THE R VALUE. TWO SITES PROBABLY OCCUPIED BY CALCIUM IONS AND 432 SOLVENT MOLECULES WERE LOCATED. FOR THESE 434 NON-PROTEIN ATOMS REFINED INDIVIDUAL OCCUPANCIES ARE GIVEN.
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精密化ステップ | サイクル: LAST / 解像度: 1.2→10 Å
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拘束条件 |
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ソフトウェア | *PLUS 名称: EREF / 分類: refinement | ||||||||||||
精密化 | *PLUS σ(F): 2 / Rfactor obs: 0.178 | ||||||||||||
溶媒の処理 | *PLUS | ||||||||||||
原子変位パラメータ | *PLUS | ||||||||||||
拘束条件 | *PLUS タイプ: o_angle_d / Dev ideal: 2.48 |