THE DEPOSITORS STATE THAT WHILE ACTUALLY COVALENTLY LINKED BETWEEN THE VITAMIN B12 AND PYY3-36, ...THE DEPOSITORS STATE THAT WHILE ACTUALLY COVALENTLY LINKED BETWEEN THE VITAMIN B12 AND PYY3-36, THIS ENTRY DISPLAYS THE SYSTEM SEPARATED BETWEEN NZ2 AND C5R TO PRODUCE A SMALLER MODIFIED LYS AND AN ACIDIC VITAMIN B12 IN ACCORDANCE WITH PDB ANNOTATION POLICIES.
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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
2D 1H-1H TOCSY
1
3
1
2D DQF-COSY
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試料調製
詳細
内容: 1 mM vitamin B12 conjugate of PYY3, 90% H2O, 10% D2O 溶媒系: 90% H2O/10% D2O
試料
濃度: 1 mM / 構成要素: vitamin B12 conjugate of PYY3-36-1
試料状態
pH: 5.5 / 温度: 298 K
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NMR測定
NMRスペクトロメーター
タイプ: Bruker DRX / 製造業者: Bruker / モデル: DRX / 磁場強度: 500 MHz
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解析
NMR software
名称
バージョン
開発者
分類
TopSpin
1.3
BrukerBiospin
collection
TopSpin
1.3
BrukerBiospin
chemicalshiftcalculation
TopSpin
1.3
BrukerBiospin
chemicalshiftassignment
GROMOS96
Schwedeetal.
精密化
精密化
手法: molecular dynamics / ソフトェア番号: 1 詳細: 2D NOE cross peaks were categorized as strong, medium, or weak and distance constraints were set to 1.8 to 3.5A, 1.8 to 4.5A and 1.8 to 6.0A.
NMR constraints
NOE constraints total: 179 / NOE intraresidue total count: 104 / NOE long range total count: 5 / NOE medium range total count: 23 / NOE sequential total count: 46
代表構造
選択基準: lowest energy
NMRアンサンブル
コンフォーマー選択の基準: structures with the lowest energy 計算したコンフォーマーの数: 4 / 登録したコンフォーマーの数: 1