MolNFT v1 · #36369 · protein
Substrate envelope and drug resistance: crystal structure of R01 in complex with wild-type HIV-1 protease
2F3K: “Substrate envelope and drug resistance: crystal structure of R01 in complex with wild-type HIV-1 protease”. X-ray diffraction, 2 ligands (RO1, PO4), 1 pocket (best druggability 0.74). MolNFT v1 #36369 on GenesisL1: 3D structure…
- PDB
- 2F3K
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease
- EC
- 3.4.23.16
- UniProt
- P03369
- Ligands
- RO1, PO4
- Pockets
- 1 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 54% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease (EC 3.4.23.16) | protein | 99 | 4% helix, 54% strand | P03369 |
Ligands and binding sites
- RO1 · (3s,4as,8as)-N-(tert-butyl)-2-[(3S)-3-({3-(methylsulfonyl)-N-[(pyridin-3-yloxy)acetyl]-L-valyl}amino)-2-oxo-4-phenylbutyl]decahydroisoquinoline-3-carboxamide · ligand · chains A, B
- PO4 · Phosphate ion · ion · 5 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 | 430 | 0.74 | 0.83 | 37 | RO1 |
Interfaces
1 interface between chains.
- A–B · 1794 Ų buried · 36 hydrogen bonds · protein-protein
Compared structures
- 2F3K · Substrate envelope and drug resistance: crystal structure of r01 in complex with… · 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 P03369
- Elsewhere: RCSB PDB 2F3K · PDBe 2F3K · UniProt P03369
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