A bimolecular anti-parallel-stranded oxytricha nova telomeric quadruplex in complex with a 3,6-disubstituted acridine bsu-6042 in a large unit cell

Structure

x-ray diffraction · 1 distinct chain.

Ligands and binding sites

• NC5 · 3-[(2R)-2-ethylpiperidin-1-yl]-N-[6-({3-[(2S)-2-ethylpiperidin-1-yl]propanoyl}amino)acridin-3-yl]propanamide · ligand · chains A, B
• SPM · Spermine · ligand · chains B
• NCI · 3,6-Bis{3-[(2R)-(2-ethylpiperidino)]propionamido}acridine · ligand · chains C, D
• K · Potassium ion · metal · 8 copies · chains A, B, C, D

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• A–B · 796 Ų buried · 67 hydrogen bonds · nucleic-nucleic
• C–D · 794 Ų buried · 66 hydrogen bonds · nucleic-nucleic
• B–D · 141 Ų buried · 3 hydrogen bonds · nucleic-nucleic
• A–D · 40 Ų buried · 1 hydrogen bond · nucleic-nucleic
• B–C · 39 Ų buried · 1 hydrogen bond · nucleic-nucleic

Compared structures

• 3EUI · A bimolecular anti-parallel-stranded Oxytricha nova telomeric quadruplex in complex with… · 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 3EUI · PDBe 3EUI