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基本情報
登録情報 | データベース: PDB / ID: 2wwv | ||||||
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タイトル | NMR structure of the IIAchitobiose-IIBchitobiose complex of the N,N'- diacetylchitoboise brance of the E. coli phosphotransferase system. | ||||||
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![]() | TRANSFERASE / KINASE / PHOSPHOTRANSFERASE SYSTEM / CHITOBIOSE / SUGAR TRANSPORT | ||||||
機能・相同性 | ![]() protein-Npi-phosphohistidine-N,N'-diacetylchitobiose phosphotransferase / protein-phosphocysteine-N,N'-diacetylchitobiose phosphotransferase system transporter activity / N,N'-diacetylchitobiose import / protein-N(PI)-phosphohistidine-sugar phosphotransferase activity / phosphoenolpyruvate-dependent sugar phosphotransferase system / transmembrane transporter complex / kinase activity / phosphorylation / protein-containing complex / cytosol 類似検索 - 分子機能 | ||||||
生物種 | ![]() ![]() ![]() ![]() | ||||||
手法 | 溶液NMR / CONJOINED RIGID BODY, TORSION ANGLE SIMULATED ANNEALING | ||||||
Model type details | MINIMIZED AVERAGE, MODEL 1 | ||||||
![]() | Sang, Y.S. / Cai, M. / Clore, G.M. | ||||||
![]() | ![]() タイトル: Solution Structure of the Iiachitobose-Iibchitobiose Complex of the N,N'-Diacetylchitobiose Branch of the Escherichia Coli Phosphotransfer System 著者: Jung, Y.S. / Cai, M. / Clore, G.M. #1: ![]() タイトル: Solution Structure of Enzyme Iia(Chitobiose) from the N,N'-Diacetylchitobiose Branch of the Escherichia Coli Phosphotransferase System. 著者: Tang, C. / Williams, D.C.J. / Ghirlando, R. / Clore, G.M. #2: ![]() タイトル: The Structure of an Energy-Coupling Protein from Bacteria, Iibcellobiose, Reveals Similarity to Eukaryotic Protein Tyrosine Phosphatases. 著者: Van Montfort, R.L. / Pijning, T. / Kalk, K.H. / Reizer, J. / Saier, M.H.J. / Thunnissen, M.M. / Robillard, G.T. / Dijkstra, B.W. #3: ![]() タイトル: NMR Structure of Cysteinyl-Phosphorylated Enzyme Iib of the N,N'-Diacetylchitobiose-Specific Phosphoenolpyruvate-Dependent Phosphotransferase System of Escherichia Coli. 著者: Ab, E. / Schuurman-Wolters, G.K. / Nijlant, D. / Dijkstra, K. / Saier, M.H. / Robillard, G.T. / Scheek, R.M. | ||||||
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構造の表示
構造ビューア | 分子: ![]() ![]() |
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-検証レポート
文書・要旨 | ![]() | 370.8 KB | 表示 | ![]() |
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文書・詳細版 | ![]() | 1.8 MB | 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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NMR アンサンブル |
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要素
#1: タンパク質 | 分子量: 11247.152 Da / 分子数: 3 / 断片: RESIDUES 14-116 / 変異: YES / 由来タイプ: 組換発現 / 由来: (組換発現) ![]() ![]() ![]() ![]() 参照: UniProt: P69791, 転移酵素; リンを含む基を移すもの; キナーゼ(アルコールにつなげるもの) #2: タンパク質 | | 分子量: 11049.035 Da / 分子数: 1 / 由来タイプ: 組換発現 / 由来: (組換発現) ![]() ![]() ![]() ![]() 参照: UniProt: P69795, protein-Npi-phosphohistidine-sugar phosphotransferase 構成要素の詳細 | ENGINEERED RESIDUE IN CHAIN A, HIS 89 TO GLU ENGINEERED RESIDUE IN CHAIN A, ASP 92 TO LEU ...ENGINEERED | 配列の詳細 | RESIDUE 1 IN CHAINS A, B AND C CORRESPONDS TO RESIDUE 14 OF WILD TYPE IIACHB, RESIDUE 76 IS A HIS ...RESIDUE 1 IN CHAINS A, B AND C CORRESPOND | |
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-実験情報
-実験
実験 | 手法: 溶液NMR | ||||||||||||||||||||
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NMR実験 |
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NMR実験の詳細 | Text: NONE |
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試料調製
試料状態 | pH: 6.5 / 温度: 308.0 K |
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-NMR測定
NMRスペクトロメーター |
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解析
NMR software |
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精密化 | 手法: CONJOINED RIGID BODY, TORSION ANGLE SIMULATED ANNEALING ソフトェア番号: 1 詳細: THE STRUCTURE OF THE COMPLEX WAS SOLVED BY CONJOINED RIGID BODY/TORSION ANGLE SIMULATED ANNEALING USING XPLOR-NIH. THE CALCULATIONS ARE BASED ON 40 INTERMOLECULAR INTERPROTON DISTANCE ...詳細: THE STRUCTURE OF THE COMPLEX WAS SOLVED BY CONJOINED RIGID BODY/TORSION ANGLE SIMULATED ANNEALING USING XPLOR-NIH. THE CALCULATIONS ARE BASED ON 40 INTERMOLECULAR INTERPROTON DISTANCE RESTRAINTS, 78 INTRAMOLECULAR INTERPROTON DISTANCE RESTRAINTS RELATED ONLY TO THE ACTIVE SITE LOOP OF IIBCHB, 82 TORSION ANGLE RESTRAINTS RELATED TO THE BACKBONE OF THE ACTIVE SITE LOOP OF IIBCHB (RESIDUES 9-16, CHAIN D) AND THE INTERFACIAL SIDE CHAINS, 153 DIPOLAR COUPLINGS RELATED TO IIBCHB, AND 15 13CALPHA/13CBETA CHEMICAL SHIFT RESTRAINTS RELATED TO THE ACTIVE SITE LOOP OF IIBCHB. WITH THE EXCEPTION OF THE ACTIVE SITE LOOP OF IIBCHB (RESIDUES 9-16 OF CHAIN D) AND A MOBILE LOOP OF IIACHB (RESIDUES 62-71 OF CHAINS A, B, C) THE BACKBONE OF THE TWO PROTEINS AND NON-INTERFACIAL SIDE CHAINS ARE TREATED AS RIGID BODIES WITH ROTATIONAL AND TRANSLATIONAL DEGREES OF FREEDOM. THE COORDINATES FOR THE PORTIONS TREATED AS RIGID BODIES ARE TAKEN FROM THE X-RAY STRUCTURE OF IIBCHB (PDB CODE 1IIB) AND THE NMR STRUCTURE OF IIACHB (PDB CODE 1WCR). THE BACKBONE OF RESIDUES 9-16 OF CHAIN D, 62-71 OF CHAINS A, B AND C, AND THE INTERFACIAL SIDE CHAINS ARE GIVEN FULL TORSIONAL DEGREES OF FREEDOM. THE TARGET FUNCTION COMPRISES NOE-DERIVED INTERPROTON DISTANCE RESTRAINTS, TORSION ANGLE RESTRAINTS, RDC RESTRAINTS, 13CALPHA/13CBETA CHEMICAL SHIFT RESTRAINTS, A QUARTIC VAN DER WAALS REPULSION TERM FOR THE NON-BONDED CONTACTS, A MULTIDIMENSIONAL TORSION ANGLE DATABASE POTENTIAL OF MEAN FORCE, AND A GYRATION VOLUME POTENTIAL TO ENSURE OPTIMAL PACKING. FURTHER DETAILS ARE GIVEN IN THE ASSOCIATED PUBLICATION. | ||||||||||||
NMRアンサンブル | コンフォーマー選択の基準: RESTRAINED REGULARIZED MEAN 計算したコンフォーマーの数: 91 / 登録したコンフォーマーの数: 91 |