- PDB-1m23: STRUCTURE OF THE DIMERIZED CYTOPLASMIC DOMAIN OF P23 IN SOLUTION -
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IDまたはキーワード:
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基本情報
登録情報
データベース: PDB / ID: 1m23
タイトル
STRUCTURE OF THE DIMERIZED CYTOPLASMIC DOMAIN OF P23 IN SOLUTION
要素
PROTEIN (P23)
キーワード
MEMBRANE PROTEIN / TRANSPORT / PROTEIN TRANSPORT / TRANSMEMBRANE / GLYCOPROTEIN / VESICULAR TRANSPORT / COP / COATOMER / GOLGI STACK / SOLUTION STRUCTURE / P23 FAMILY
機能・相同性
機能・相同性情報
COPI-coated vesicle budding / protein localization to ERGIC / cytosol to ERGIC protein transport / regulation of amyloid-beta formation / COPI-coated vesicle / gamma-secretase complex / positive regulation of interleukin-1 production / trans-Golgi network transport vesicle / retrograde vesicle-mediated transport, Golgi to endoplasmic reticulum / transport vesicle membrane ...COPI-coated vesicle budding / protein localization to ERGIC / cytosol to ERGIC protein transport / regulation of amyloid-beta formation / COPI-coated vesicle / gamma-secretase complex / positive regulation of interleukin-1 production / trans-Golgi network transport vesicle / retrograde vesicle-mediated transport, Golgi to endoplasmic reticulum / transport vesicle membrane / endoplasmic reticulum-Golgi intermediate compartment / protein transmembrane transporter activity / endoplasmic reticulum-Golgi intermediate compartment membrane / secretory granule membrane / positive regulation of protein secretion / melanosome / Golgi membrane / endoplasmic reticulum membrane / plasma membrane 類似検索 - 分子機能
分子量: 1717.129 Da / 分子数: 1 / 断片: CYTOPLASMIC DOMAIN / 由来タイプ: 合成 詳細: THE PROTEIN WAS CHEMICALLY SYNTHESIZED FROM THE GOLGI STACK OF THE ER (ENDOPLASMIC RETICULUM) OF NEW ZEALAND WHITE RABBIT (ORYCTOLAGUS CUNICULUS) LIVER CELLS. 参照: UniProt: Q28735
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実験情報
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実験
実験
手法: 溶液NMR
NMR実験
Conditions-ID
Experiment-ID
Solution-ID
タイプ
1
1
1
NOESY
1
2
1
COSY
1
3
1
CLEAN-TOCSY
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試料調製
試料状態
イオン強度: 650 mM / pH: 3.6 / 圧: 10E+5 PA atm / 温度: 280 K
結晶化
*PLUS
手法: other / 詳細: NMR
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NMR測定
NMRスペクトロメーター
タイプ: Bruker DRX 600 / 製造業者: Bruker / モデル: DRX 600 / 磁場強度: 600 MHz
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解析
NMR software
名称
バージョン
開発者
分類
X-PLOR
3.84
BRUNGER, NILGES
精密化
NDEE
2
構造決定
X-PLOR
3.84
構造決定
精密化
手法: SIMULATED ANNEALING, RESTRAINED MOLECULAR DYNAMICS / ソフトェア番号: 1 詳細: STRATEGY USED FOR NMR STRUCTURE CALCULATION: EXPERIMENTAL RESTRAINTS FOR THE STRUCTURE CALCULATIONS INITIALLY, FREQUENCY DEGENERATED NOESY CROSS-PEAKS WERE INCORPORATED INTO THE STRUCTURE ...詳細: STRATEGY USED FOR NMR STRUCTURE CALCULATION: EXPERIMENTAL RESTRAINTS FOR THE STRUCTURE CALCULATIONS INITIALLY, FREQUENCY DEGENERATED NOESY CROSS-PEAKS WERE INCORPORATED INTO THE STRUCTURE CALCULATION AS 'AMBIGUOUS'. SUBSEQUENTLY, THE PROTON-PROTON DISTANCES IN THE CALCULATED STRUCTURES WERE DETERMINED USING THE PROGRAM 'BACKCALC_DB 2.0' (SOFTWARE SYMBIOSE, INC., BAYREUTH, GERMANY) AND COMPARED WITH THE COMBINATIONS OF DISTANCES POSSIBLE FOR EACH FREQUENCY DEGENERATED NOESY CROSS-PEAK. IF ONLY ONE OF THE POSSIBLE DISTANCE COMBINATIONS WAS FULFILLED IN MORE THAN 50% OF THE CALCULATED STRUCTURES, THE DISTANCE INFORMATION WAS USED IN FURTHER STRUCTURE CALCULATIONS. THIS PROCEDURE WAS REPEATED SEVERAL TIMES, LEADING TO A TOTAL OF 223 INTRARESIDUAL AND 249 INTERRESIDUAL NOE CONNECTIVITIES. STRUCTURE CALCULATIONS STRUCTURES CALCULATIONS WERE PERFORMED USING A MODIFIED AB INITIO SIMULATED ANNEALING PROTOCOL (NILGES, UNPUBLISHED) WITH X-PLOR V3.840. THE CALCULATION STRATEGY INCLUDES FLOATING ASSIGNMENT OF PROCHIRAL GROUPS AND A REDUCED PRESENTATION FOR NON-BONDED INTERACTIONS FOR PART OF THE CALCULATION TO INCREASE EFFICIENCY. A MORE DETAILED DESCRIPTION OF THE PROTOCOL IS GIVEN IN KHARRAT ET AL. (EMBO J. 14 (1995) 3572-84). STRUCTURE PARAMETERS WERE EXTRACTED FROM THE STANDARD FILES PARALLHDG.PRO AND TOPALLHDG.PRO OF X-PLOR V3.840. IN EACH ROUND OF THE STRUCTURE CALCULATION 100 STRUCTURES WERE CALCULATED. OF THE 100 STRUCTURES RESULTING FROM THE FINAL ROUND OF STRUCTURE CALCULATION, THOSE 30 STRUCTURES THAT SHOWED THE LOWEST TOTAL ENERGY VALUES WERE SELECTED FOR FURTHER CHARACTERIZATION.
NMRアンサンブル
コンフォーマー選択の基準: ENERGY, AGREEMENT WITH EXPERIMENTAL DATA 計算したコンフォーマーの数: 30 / 登録したコンフォーマーの数: 10