Crystal structure of the inhibitor nelfinavir (nfv) in complex with a multi-drug resistant HIV-1 protease variant (L10I/G48V/I54V/V64I/V82A) (refer: flap+ in citation)

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 54% strand (DSSP).

Ligands and binding sites

• 1UN · 2-[2-hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenyl sulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide · ligand · chains A, B
• PO4 · Phosphate ion · ion · 2 copies · chains A
• ACT · Acetate ion · additive · 5 copies · 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 · 1789 Ų buried · 40 hydrogen bonds · protein-protein

Compared structures

• 3EL0 · Crystal structure of the inhibitor Nelfinavir (NFV) in complex with a multi-drug… · 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 P03369
• Elsewhere: RCSB PDB 3EL0 · PDBe 3EL0 · UniProt P03369