MolNFT v1 · #91466 · protein
Crystal structure of HIV-1 protease in complex with an enamino- oxindole inhibitor
4FE6 · HIV protease: “Crystal structure of HIV-1 protease in complex with an enamino- oxindole inhibitor”. X-ray diffraction, 1 ligand (0TQ), 2 pockets (best druggability 0.49). MolNFT v1 #91466 on GenesisL1: 3D structure, binding sites…
- PDB
- 4FE6
- Type
- protein
- Length
- 99 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV protease
- EC
- 3.4.23.16
- UniProt
- P03367
- Ligands
- 0TQ
- Pockets
- 2 · best druggability 0.49
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 49% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV protease (EC 3.4.23.16) | protein | 99 | 7% helix, 49% strand | P03367 |
Ligands and binding sites
- 0TQ · (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 170 | 0.49 | 0.76 | 21 | empty |
| 2 | 58 | 0.28 | 0.74 | 18 | empty |
Compared structures
- 4FE6 · Crystal Structure of HIV-1 Protease in Complex with an enamino-oxindole inhibitor · 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 P03367
- Elsewhere: RCSB PDB 4FE6 · PDBe 4FE6 · UniProt P03367
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