Structure of the GP41 N-trimer in complex with the HIV entry inhibitor PIE7

Structure

x-ray diffraction · 2 distinct chains · 90% helix, 0% strand (DSSP).

Ligands and binding sites

• ACE · Acetyl group · ligand · 6 copies · chains A, B, C, H, K, L
• NH2 · Amino group · ion · 6 copies · chains A, B, C, H, K, L
• SO4 · Sulfate ion · ion · chains A, B
• GOL · Glycerol · additive · chains A
• EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains B, C

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

Interfaces

9 interfaces between chains.

• A–B · 1038 Ų buried · 7 hydrogen bonds · protein-protein
• A–C · 949 Ų buried · 3 hydrogen bonds · protein-protein
• B–C · 878 Ų buried · 4 hydrogen bonds · protein-protein
• A–H · 319 Ų buried · 0 hydrogen bonds · protein-protein
• C–L · 318 Ų buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 42 d-amino, 6 covalent, 3 disulfide (D-amino acid, covalent ligand, disulfide).

Compared structures

• 2R5D · Structure of the gp41 N-trimer in complex with the HIV entry inhibitor PIE7 · 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 2R5D · PDBe 2R5D