Research workbench
NMR and restrained molecular dynamics determination of the structure of an aza-benzimidazole derivative complex with the DNA minor groove of an -aagata sequence
Analyse NMR and restrained molecular dynamics determination of the structure of an… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6AST
- Type
- DNA
- Length
- 18 nucleotides
- Chains
- 2
- Method
- solution nmr
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 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')
- Ligands
- BVV
Structure
solution nmr · 2 distinct chains.
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA (5'-D(*CP*CP*AP*AP*GP*AP*TP*AP*G)-3') | dna | 9 | — | — |
| B | DNA (5'-D(*CP*TP*AP*TP*CP*TP*TP*GP*G)-3') | dna | 9 | — | — |
Ligands and binding sites
- BVV · Amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl) methaniminium · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Interfaces
1 interface between chains.
- A–B · 391 Ų buried · 34 hydrogen bonds · nucleic-nucleic
Compared structures
- 6AST · NMR and Restrained Molecular Dynamics Determination of the Structure of an… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Elsewhere: RCSB PDB 6AST · PDBe 6AST
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