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- PDB-2ktt: Solution Structure of a Covalently Bound Pyrrolo[2,1-c][1,4]benzo... -
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Basic information
Entry | Database: PDB / ID: 2ktt | ||||||||||||||||||||
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Title | Solution Structure of a Covalently Bound Pyrrolo[2,1-c][1,4]benzodiazepine-Benzimidazole Hybrid to a 10mer DNA Duplex | ||||||||||||||||||||
![]() | 5'-D(*![]() DNA / DNA duplex / Pyrrolobenzodiazepine / PBD-benzimidazole hybrid / DNA-drug complex | Function / homology | Chem-PBH / DNA | ![]() Method | SOLUTION NMR / molecular dynamics | Model details | lowest energy, model 1 | ![]() Rettig, M. / Weingarth, M. / Langel, W. / Kamal, A. / Kumar, P.P. / Weisz, K. | ![]() ![]() Title: Solution structure of a covalently bound pyrrolo[2,1-c][1,4]benzodiazepine-benzimidazole hybrid to a 10mer DNA duplex. Authors: Rettig, M. / Weingarth, M. / Langel, W. / Kamal, A. / Kumar, P.P. / Weisz, K. History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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PDBx/mmCIF format | ![]() | 72.4 KB | Display | ![]() |
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PDB format | ![]() | 51.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
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-Validation report
Summary document | ![]() | 390.7 KB | Display | ![]() |
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Full document | ![]() | 465.4 KB | Display | |
Data in XML | ![]() | 11.6 KB | Display | |
Data in CIF | ![]() | 14.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-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: 3043.029 Da / Num. of mol.: 2 / Source method: obtained synthetically #2: Chemical | ChemComp-PBH / ( | |
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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 |
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-NMR measurement
NMR spectrometer | Type: Bruker Avance / Manufacturer: Bruker / Model: AVANCE / Field strength: 600 MHz |
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Processing
NMR software | Name: ![]() Developer: Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo and Kollm Classification: refinement |
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Refinement | Method: molecular dynamics / Software ordinal: 1 |
NMR representative | Selection criteria: lowest energy |
NMR ensemble | Conformer selection criteria: representative conformers of clusters Conformers calculated total number: 15000 / Conformers submitted total number: 4 / Representative conformer: 1 |