- PDB-1mkl: NMR REFINED STRUCTURE OF THE 8,9-DIHYDRO-8-(N7-GUANYL)-9-HYDROXY-... -
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基本情報
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データベース: PDB / ID: 1mkl
タイトル
NMR REFINED STRUCTURE OF THE 8,9-DIHYDRO-8-(N7-GUANYL)-9-HYDROXY-AFLATOXIN B1 ADDUCT IN A 5'-CPAFBG-3' SEQUENCE
要素
5'-D(*AP*CP*AP*TP*CP*GP*AP*TP*CP*T)-3'
5'-D(*AP*GP*AP*TP*CP*GP*AP*TP*GP*T)-3'
キーワード
DNA / Structure of the 8 / 9-Dihydro-8-(N7-guanyl)-9-hydroxy-aflatoxin B1 Adduct in a 5'-CpAFBG-3' Sequence context
機能・相同性
8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1 / DNA
機能・相同性情報
生物種
synthetic construct (人工物)
手法
溶液NMR / Data was processed using felix 97. The NOE intensities were converted to distance using RANMARDI module of MARDIGRAS. Starting structures were built using InsightII. XPLOR was used for structural refinement. Final averaged structure was solvated using AMBER., MD simulated annealing was performed in presence of counter ions using SANDER protocol. The back calculations were performed using CORMA.
simulated annealing structure, calculaed starting from energy minmized averaged structure from 20 final structures. the enrgy minimized structure was solvated, and md simulation annealing was performed in presence of counter ions
Borgias, B. A., and James, T. L. (1990) MARDIGRAS- -a procedure for matrix analysis of relaxation for discerning geometry of an aqueous structure. J. Magn. Reson. 87, 475-487
データ解析
X-PLOR
3.851
A.T.Brunger
精密化
CORMA
5.2
Keepers, J. W., and James, T. L. (1984)J. Magn. Reson. 87, 475-487.
iterativematrixrelaxation
Amber
6
Case, D. A., andPearlmanC. A., etal. (1999) Amber6.0, UniversityofCalifornia, SanFrancisco, CA.
構造決定
精密化
手法: Data was processed using felix 97. The NOE intensities were converted to distance using RANMARDI module of MARDIGRAS. Starting structures were built using InsightII. XPLOR was used for ...手法: Data was processed using felix 97. The NOE intensities were converted to distance using RANMARDI module of MARDIGRAS. Starting structures were built using InsightII. XPLOR was used for structural refinement. Final averaged structure was solvated using AMBER., MD simulated annealing was performed in presence of counter ions using SANDER protocol. The back calculations were performed using CORMA. ソフトェア番号: 1 詳細: The structures are based on 341 distance retraints, 38 empirical H-bond restraints, 17 sugar pucker restraints, and 89 empirical torsion angle restraints
代表構造
選択基準: simulated annealing structure, calculaed starting from energy minmized averaged structure from 20 final structures. the enrgy minimized structure was solvated, and md simulation ...選択基準: simulated annealing structure, calculaed starting from energy minmized averaged structure from 20 final structures. the enrgy minimized structure was solvated, and md simulation annealing was performed in presence of counter ions