- PDB-6ast: NMR and Restrained Molecular Dynamics Determination of the Struct... -
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基本情報
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データベース: PDB / ID: 6ast
タイトル
NMR and Restrained Molecular Dynamics Determination of the Structure of an Aza-Benzimidazole Derivative Complex with the DNA Minor Groove of an -AAGATA Sequence
要素
DNA (5'-D(*CP*CP*AP*AP*GP*AP*TP*AP*G)-3')
DNA (5'-D(*CP*TP*AP*TP*CP*TP*TP*GP*G)-3')
キーワード
DNA / Small molecule / minor groove binder / mixed base pair recogniition / heterocyclic diamidine
BMRB: 30336NMR and Restrained Molecular Dynamics Determination of the Structure of an Aza-Benzimidazole Derivative Complex with the DNA Minor Groove of an -AAGATA Sequence
根拠: AAGATA DNA hairpin was used for NMR calculations with loop region CTCT. For molecular dynamic (MD) calculations the hairpin loop was not used and calculations were done on a double strand DNA. ...根拠: AAGATA DNA hairpin was used for NMR calculations with loop region CTCT. For molecular dynamic (MD) calculations the hairpin loop was not used and calculations were done on a double strand DNA. Hairpin loop does not interfere in the complex formation.
タイプ: solution 内容: 0.8 mM DNA hairpin, 10 mM Tris-d11 buffer, 10 mM sodium chloride, 0.14 mM EDTA, 0.4 mM DSS, 0.8 mM DB2277 molecule, 100% D2O Label: 1H_sample / 溶媒系: 100% D2O
試料
濃度 (mg/ml)
構成要素
Isotopic labeling
Solution-ID
0.8mM
DNAhairpin
naturalabundance
1
10mM
Tris-d11 buffer
naturalabundance
1
10mM
sodiumchloride
naturalabundance
1
0.14mM
EDTA
naturalabundance
1
0.4mM
DSS
naturalabundance
1
0.8mM
DB2277molecule
naturalabundance
1
試料状態
イオン強度: 10 mM / Label: conditions_1 / pH: 6.3 pH* / 圧: AMBIENT / 温度: 285 K