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基本情報
登録情報 | データベース: PDB / ID: 1j4v | ||||||
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タイトル | CYANOVIRIN-N | ||||||
![]() | CYANOVIRIN-N | ||||||
![]() | IMMUNE SYSTEM / CYANOVIRIN-N / HIV-INACTIVATING / DOMAIN-SWAPPED DIMER / DIPOLAR COUPLINGS / CONJOINED RIGID BODY-TORSION ANGLE DYNAMICS | ||||||
機能・相同性 | ![]() | ||||||
生物種 | ![]() | ||||||
手法 | 溶液NMR | ||||||
![]() | Clore, G.M. / Bewley, C.A. | ||||||
![]() | ![]() タイトル: Using conjoined rigid body/torsion angle simulated annealing to determine the relative orientation of covalently linked protein domains from dipolar couplings. 著者: Clore, G.M. / Bewley, C.A. #1: ![]() タイトル: Solution Structure of Cyanovirin-N, a Potent HIV-Inactivating Protein 著者: Bewley, C.A. / Gustafson, K.R. / Boyd, M.R. / Covell, D.G. / Bax, A. / Clore, G.M. / Gronenborn, A.M. #2: ![]() タイトル: Crystal Structure of Cyanovirin-N, a Potent HIV-Inactivating Protein, Shows Unexpected Domain Swapping 著者: Yang, F. / Bewley, C.A. / Louis, J.M. / Gustafson, K.R. / Boyd, M.R. / Gronenborn, A.M. / Clore, G.M. / Wlodawer, A. #3: ![]() タイトル: Determination of the Relative Orientation of the Two Halves of the Domain-Swapped Dimer of Cyanovirin-N in Solution Using Dipolar Couplings and Rigid Body Minimization. 著者: Bewley, C.A. / Clore, G.M. | ||||||
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構造ビューア | 分子: ![]() ![]() |
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-検証レポート
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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: 11022.090 Da / 分子数: 2 / 由来タイプ: 組換発現 由来: (組換発現) ![]() 発現宿主: ![]() ![]() |
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-実験情報
-実験
実験 | 手法: 溶液NMR |
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試料調製
試料状態 | pH: 6.4 / 温度: 306 K |
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結晶化 | *PLUS 手法: other / 詳細: NMR |
-NMR測定
NMRスペクトロメーター | タイプ: Bruker DRX600 / 製造業者: Bruker / モデル: DRX600 / 磁場強度: 600 MHz |
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解析
NMR software | 名称: ![]() |
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精密化 | ソフトェア番号: 1 詳細: THE COORDINATES ARE NUMBERED AS FOLLOWS: SUBUNIT 1: 1-101. SUBUNIT 2: 201-301. THE DIMER IS FULLY SYMMETRIC. THE AB' HALF OF THE DIMER COMPRISES RESIDUES 1-48 and 255-301. THE A'B HALF OF THE ...詳細: THE COORDINATES ARE NUMBERED AS FOLLOWS: SUBUNIT 1: 1-101. SUBUNIT 2: 201-301. THE DIMER IS FULLY SYMMETRIC. THE AB' HALF OF THE DIMER COMPRISES RESIDUES 1-48 and 255-301. THE A'B HALF OF THE DIMER COMPRISES RESIDUES 201-248 and 55-101. THE COORDINATES OF THE TWO HALVES OF THE DIMER ARE TAKEN FROM THE X-RAY COORDINATES (3EZM, 1.5 A RESOLUTION). THE ORIENTATION OF THE AB' HALF OF THE DIMER (RESIDUES 1-48 AND 255-301) RELATIVE TO THE A'B HALF OF THE DIMER (RESIDUES 201-248 AND 55-101) ARE DETERMINED BY CONJOINED RIGID BODY/TORSION ANGLE DYNAMICS ON THE BASIS OF RESIDUAL DIPOLAR COUPLINGS (68 x 2), ALLOWING ONLY THE PHI/PSI TORSION ANGLES OF RESIDUES 49-54 AND 249-254 TO ALTER THEIR CONFORMATION (SUBJECT TO NON-CRYSTALLOGRAPHIC SYMMETRY). IN ADDITION TO TERMS FOR DIPOLAR COUPLINGS (CLORE ET AL. J.MAGN.RESON. 131, 159-162 (1998) AND NON-CRYSTALLOGRAPHIC SYMMETRY, THE TARGET FUNCTION ALSO INCLUDES A TERM OF A TORSION ANGLE DATABASE POTENTIAL OF MEAN FORCE (KUSZEWSKI AND CLORE, J. MAGN. RESON 146, 249-254 (2000)). DATA USED IN REFINEMENT: 68 x 2 1DNH DIPOLAR COUPLINGS MEASURED IN 5% C12E5 POLYETHYLENE GLYCOL/HEXANOL MIXTURE WITH A MOLAR RATIO OF SURFACTANT TO ALCOHOL OF 0.96 (PEG). AGREEMENT WITH EXPERIMENTAL DATA: DIPOLAR COUPLING R-FACTOR (CLORE AND GARRETT (1999) J. AM. CHEM. SOC. 121, 9008-9012): R-DIPOLAR (WORK/PEG) (68 x 2 COUPLINGS): 14.2% R-DIPOLAR (FREE/BICELLES) (18 x 2 COUPLINGS): 15.3% (CROSS-VALIDATED). (FOR REFERENCE, THE VALUES OF R-DIPOLAR IN PEG AND BICELLES FOR THE ORIENTATION OF THE TWO-HALVES OF THE DOMAIN-SWAPPED DIMER IN THE X-RAY COORDINATES, 3EZM, ARE 55.9% and 56.6%, RESPECTIVELY). The only protons in the coordinates are the backbone amide protons and the Ne1H proton of Trp. Note the coordinates for the two halves of the domain-swapped dimer are taken directly from the X-ray coordinates (3EZM) and their relative orientation is determined only on the basis of N-H dipolar couplings. Hence, there was no need to add the other protons to the coordinates. IN THIS ENTRY, THE LAST COLUMN REPRESENTS THE AVERAGE RMS DIFFERENCE BETWEEN THE INDIVIDUAL SIMULATED ANNEALING STRUCTURES (20) AND THE MEAN COORDINATE POSITIONS. BEST FITTING TO GENERATE THE AVERAGE STRUCTURE IS WITH RESPECT TO RESIDUES 1-101 AND 201-301. NOTE THESE ERRORS ONLY REFLECT THE PRECISION WITH WHICH THE RELATIVE ORIENTATION OF THE TWO HALVES OF THE DOMAIN-SWAPPED DIMER HAS BEEN DETERMINED RELATIVE TO EACH OTHER. THEY DO NOT REFLECT THE ERRORS IN THE X-RAY COORDINATES OF 3EZM (WHICH ARE AROUND 0.09-0.16 A). NOTE THE OCCUPANCY FIELD HAS NO MEANING. |
NMRアンサンブル | コンフォーマー選択の基準: RESTRAINED REGULARIZED MEAN STRUCTURE 計算したコンフォーマーの数: 20 / 登録したコンフォーマーの数: 1 |