Research workbench
Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with tipranavir
Analyse Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4NJU
- Type
- protein
- Length
- 396 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease
- UniProt
- Q9J006
- Ligands
- TPV
- Pockets
- 2 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 57% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Protease | protein | 99 | 7% helix, 57% strand | Q9J006 |
Ligands and binding sites
- TPV · N-(3-{(1R)-1-[(6R)-4-hydroxy-2-oxo-6-phenethyl-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)-5-(trifluoromethyl)-2-pyridinesulfonamide · ligand · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 316 | 0.72 | 0.84 | 38 | TPV |
| 2 | 320 | 0.71 | 0.84 | 33 | TPV |
Interfaces
5 interfaces between chains.
- A–B · 1901 Ų buried · 35 hydrogen bonds · protein-protein
- C–D · 1888 Ų buried · 36 hydrogen bonds · protein-protein
- A–D · 20 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 18 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 12 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4NJU · Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex… · 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 Q9J006
- Elsewhere: RCSB PDB 4NJU · PDBe 4NJU · UniProt Q9J006
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.