Crystal structure of the inhibitor atazanavir (atv) in complex with a multi-drug resistance 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

• DR7 · (3S,8S,9S,12S)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5, 6,10,13-pentaazatetradecanedioic acid dimethyl ester · ligand · chains A, B
• PO4 · Phosphate ion · ion · 3 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 · 1849 Ų buried · 39 hydrogen bonds · protein-protein

Compared structures

• 3EKW · Crystal structure of the inhibitor Atazanavir (ATV) 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 3EKW · PDBe 3EKW · UniProt P03369