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Crystal structure of HIV-1 protease NL4-3 L89V mutant in complex with darunavir
Analyse Crystal structure of HIV-1 protease NL4-3 L89V mutant in complex with darunavir in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6OOU
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NL4-3 protease
- UniProt
- Q7ZCR0
- Ligands
- 017, SO4
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 55% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A | NL4-3 protease | protein | 99 | 4% helix, 55% strand | Q7ZCR0 |
Ligands and binding sites
- 017 · (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl(1s,2r)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate · ligand · chains B, A
- SO4 · Sulfate ion · ion · 2 copies · chains B, A
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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 372 | 0.73 | 0.84 | 35 | 017 |
Interfaces
1 interface between chains.
- B–A · 1866 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 6OOU · Crystal structure of HIV-1 Protease NL4-3 L89V Mutant in complex with darunavir · the same entry in another collection · chain B against B, 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 Q7ZCR0
- Elsewhere: RCSB PDB 6OOU · PDBe 6OOU · UniProt Q7ZCR0
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