MolNFT v1 · #180884 · protein
HIV-1 protease wt (NL4-3) in complex with UMASS2
7LE1: “HIV-1 protease wt (NL4-3) in complex with UMASS2”. X-ray diffraction, 2 ligands (K14, SO4), 1 pocket (best druggability 0.73). MolNFT v1 #180884 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7LE1
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease
- UniProt
- Q8ULI9
- Ligands
- K14, SO4
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 55% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A | Protease | protein | 99 | 7% helix, 55% strand | Q8ULI9 |
Ligands and binding sites
- K14 · (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate · ligand · chains B, A
- SO4 · Sulfate ion · ion · 2 copies · chains 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 | 366 | 0.73 | 0.84 | 34 | K14 |
Interfaces
1 interface between chains.
- B–A · 1846 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 7LE1 · HIV-1 Protease WT (NL4-3) in Complex with UMass2 · 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 Q8ULI9
- Elsewhere: RCSB PDB 7LE1 · PDBe 7LE1 · UniProt Q8ULI9
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