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- PDB-2ky7: NMR Structural Studies on the Covalent DNA Binding of a Pyrrolobe... -
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Basic information
Entry | Database: PDB / ID: 2ky7 | ||||||||||||||||||||
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Title | NMR Structural Studies on the Covalent DNA Binding of a Pyrrolobenzodiazepine-Naphthalimide Conjugate | ||||||||||||||||||||
![]() | 5'-D(*![]() DNA / DNA duplex / Pyrrolobenzodiazepine / PBD-naphthalimide hybrid / DNA-drug complex | Function / homology | Chem-HY2 / DNA | ![]() Method | SOLUTION NMR / molecular dynamics | Model details | closest to the average and energy minimized, model 1 | ![]() Rettig, M. / Langel, W. / Kamal, A. / Weisz, K. | ![]() ![]() Title: NMR structural studies on the covalent DNA binding of a pyrrolobenzodiazepine-naphthalimide conjugate Authors: Rettig, M. / Langel, W. / Kamal, A. / Weisz, K. History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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PDBx/mmCIF format | ![]() | 88.6 KB | Display | ![]() |
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PDB format | ![]() | 64 KB | Display | ![]() |
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-Validation report
Summary document | ![]() | 399.6 KB | Display | ![]() |
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Full document | ![]() | 498.5 KB | Display | |
Data in XML | ![]() | 13.8 KB | Display | |
Data in CIF | ![]() | 17.6 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related 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: 3043.029 Da / Num. of mol.: 2 / Source method: obtained synthetically #2: Chemical | ChemComp-HY2 / | Nonpolymer details | THE LIGAND HY2 IS REFERRED AS PBD-NAPHTHALIMIDE HYBRID IN THE ARTICLE. THE HY2 IS NEUTRAL BUT ...THE LIGAND HY2 IS REFERRED AS PBD-NAPHTHALIM | |
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-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||||||||||||||||||
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NMR experiment |
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Sample preparation
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Sample |
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Sample conditions | Ionic strength: 0.28 / pH: 7 / Pressure: ambient / Temperature: 298 K |
-NMR measurement
NMR spectrometer | Type: Bruker Avance / Manufacturer: Bruker / Model: AVANCE / Field strength: 600 MHz |
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Processing
NMR software |
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Refinement | Method: molecular dynamics / Software ordinal: 1 | ||||||||||||
NMR representative | Selection criteria: closest to the average and energy minimized | ||||||||||||
NMR ensemble | Conformer selection criteria: representative conformers of production runs Conformers calculated total number: 20000 / Conformers submitted total number: 5 / Representative conformer: 1 |