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- PDB-1lej: NMR Structure of a 1:1 Complex of Polyamide (Im-Py-Beta-Im-Beta-I... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1lej | ||||||
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Title | NMR Structure of a 1:1 Complex of Polyamide (Im-Py-Beta-Im-Beta-Im-Py-Beta-Dp) with the Tridecamer DNA Duplex 5'-CCAAAGAGAAGCG-3' | ||||||
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Function / homology | Chem-P11 / ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Urbach, A.R. / Love, J.J. / Ross, S.A. / Dervan, P.B. | ||||||
![]() | ![]() Title: Structure of a beta-alanine-linked polyamide bound to a full helical turn of purine tract DNA in the 1:1 motif. Authors: Urbach, A.R. / Love, J.J. / Ross, S.A. / Dervan, P.B. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 208.3 KB | Display | ![]() |
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PDB format | ![]() | 168.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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NMR ensembles |
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Components
#1: DNA chain | Mass: 4018.652 Da / Num. of mol.: 1 / Source method: obtained synthetically Details: This sequence was designed and synthesized for this study. |
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#2: DNA chain | Mass: 3924.544 Da / Num. of mol.: 1 / Source method: obtained synthetically Details: This sequence was designed and synthesized for this study. |
#3: Chemical | ChemComp-P11 / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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NMR experiment | Type![]() ![]() |
NMR details | Text: This structure was determined using standard 2D homonuclear techniques. |
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Sample preparation
Details | Contents: 3.67 millimolar polyamide-DNA complex, 10 millimolar sodium phosphate, pH 7.0, 90% H2O, 10% D2O Solvent system: 90% H2O/10% D2O |
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Sample conditions | Ionic strength: 10 Millimolar / pH: 7.0 / Pressure: ambient / Temperature: 298 K |
Crystal grow![]() | *PLUS Method: other / Details: NMR |
-NMR measurement
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M |
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Radiation wavelength | Relative weight: 1 |
NMR spectrometer | Type: Varian INOVA / Manufacturer: Varian / Model![]() |
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Processing
NMR software |
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Refinement | Method: restrained molecular dynamics, ![]() Software ordinal: 1 Details: The structure calculations used 548 distance restraints. 508 were NOE-derived, and 40 were for Watson-Crick hydrogen bonds. | ||||||||||||||||||||||||||||
NMR representative | Selection criteria: fewest violations | ||||||||||||||||||||||||||||
NMR ensemble | Conformer selection criteria: structures with the least restraint violations Conformers calculated total number: 40 / Conformers submitted total number: 11 |