Alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors as a result of concerted structural change in 80'S loop.

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 55% strand (DSSP).

Ligands and binding sites

• 3IN · N-[2(S)-cyclopentyl-1(R)-hydroxy-3(r)methyl]-5-[(2(S)-tertiary-butylamino-carbonyl)-4-(N1-(2)-(N-methylpiperazinyl)-3-chloro-pyrazinyl-5-carbonyl)-piperazino]-4(S)-hydroxy-2(R)-phenylmethyl-pentanamide · ligand · chains A, B

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

1 interface between chains.

• A–B · 1876 Ų buried · 33 hydrogen bonds · protein-protein

Compared structures

• 1C6X · Alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors… · 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 O09893
• Elsewhere: RCSB PDB 1C6X · PDBe 1C6X · UniProt O09893