MolNFT v1 · #176639 · protein
D30N HIV protease in complex with saquinavir
7DT9: “D30N HIV protease in complex with saquinavir”. X-ray diffraction, 1 ligand (ROC), 1 pocket (best druggability 0.70). MolNFT v1 #176639 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7DT9
- Type
- protein
- Length
- 198 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease
- UniProt
- Q72874
- Ligands
- ROC
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 54% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protease | protein | 198 | 7% helix, 54% strand | Q72874 |
Ligands and binding sites
- ROC · (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide · ligand · 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 | 392 | 0.70 | 0.81 | 33 | ROC |
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 7DT9 · D30N HIV Protease in complex with Saquinavir · 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 Q72874
- Elsewhere: RCSB PDB 7DT9 · PDBe 7DT9 · UniProt Q72874
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