Influenza a M2 transmembrane domain bound to rimantadine in the INWARD(OPEN) conformation

Structure

x-ray diffraction · 1 distinct chain · 76% helix, 0% strand (DSSP).

Ligands and binding sites

• ACE · Acetyl group · ligand · 4 copies · chains A, D, B, C
• EU7 · (1S)-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-amine · ligand · chains A, B, C, D
• RIM · Rimantadine · ligand · chains A, B, C, D
• NA · Sodium ion · metal · chains A, B, C, D
• NH2 · Amino group · ion · 4 copies · chains A, B, C, D
• CL · Chloride ion · ion · 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

6 interfaces between chains.

• A–B · 348 Ų buried · 4 hydrogen bonds · protein-protein
• C–D · 345 Ų buried · 3 hydrogen bonds · protein-protein
• A–D · 343 Ų buried · 3 hydrogen bonds · protein-protein
• B–C · 342 Ų buried · 2 hydrogen bonds · protein-protein
• B–D · 44 Ų buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 covalent (covalent ligand).

Compared structures

• 6BOC · Influenza A M2 transmembrane domain bound to rimantadine in the Inward(open) conformation · 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
• Every structure of UniProt Q20MD5
• Elsewhere: RCSB PDB 6BOC · PDBe 6BOC · UniProt Q20MD5