MolNFT v1 · #107356 · protein
Structure of wild-type HIV protease in complex with degraded photosensitive inhibitor
4U7V · V-1 protease: “Structure of wild-type HIV protease in complex with degraded photosensitive inhibitor”. X-ray diffraction, 1 ligand (3EN), 1 pocket (best druggability 0.71). MolNFT v1 #107356 on GenesisL1: 3D structure, binding sites…
- PDB
- 4U7V
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- V-1 protease
- UniProt
- Q9Q2G4
- Ligands
- 3EN
- Pockets
- 1 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 55% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | V-1 protease | protein | 99 | 7% helix, 55% strand | Q9Q2G4 |
Ligands and binding sites
- 3EN · N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide · ligand · chains A, B
- BME · Beta-mercaptoethanol · additive · 2 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 402 | 0.71 | 0.82 | 34 | 3EN |
Interfaces
1 interface between chains.
- A–B · 1860 Ų buried · 45 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (additive adduct).
Compared structures
- 4U7V · Structure of wild-type HIV protease in complex with degraded photosensitive 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 Q9Q2G4
- Elsewhere: RCSB PDB 4U7V · PDBe 4U7V · UniProt Q9Q2G4
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