D30N HIV-1 protease in complex with a phenylboronic acid (P2') analog of darunavir

Structure

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

Ligands and binding sites

• BVR · [4-[[(2~{R},3~{S})-3-[[(3~{A}~{S},4~{R},6~{A}~{R})-2,3, 3~{A},4,5,6~{A}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]phenyl]-oxidanyl-oxidanylidene-boron · ligand · chains A, B
• CL · Chloride ion · ion · 3 copies · chains A, B
• GOL · Glycerol · additive · chains 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 · 1872 Ų buried · 38 hydrogen bonds · protein-protein

Compared structures

• 6C8Y · D30N HIV-1 protease in complex with a phenylboronic acid (P2') analog of darunavir · 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 Q5RZ08
• Elsewhere: RCSB PDB 6C8Y · PDBe 6C8Y · UniProt Q5RZ08