Research workbench
HIV-1 protease inhibitors containing a tertiary alcohol in the transition-state mimic with improved cell-based antiviral activity
Analyse HIV-1 protease inhibitors containing a tertiary alcohol in the transition-state… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2WL0
- 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
- P03366
- Ligands
- 5AH
- Pockets
- 1 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 55% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease (EC 3.4.23.16) | protein | 99 | 4% helix, 55% strand | P03366 |
Ligands and binding sites
- 5AH · Methyl [(1S)-1-({2-[(3S)-3-benzyl-3-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-4-oxobutyl]-2-(4-pyridin-2-ylbenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate · ligand · 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 | 354 | 0.71 | 0.83 | 37 | 5AH |
Interfaces
1 interface between chains.
- A–B · 1839 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 2WL0 · HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic… · 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 P03366
- Elsewhere: RCSB PDB 2WL0 · PDBe 2WL0 · UniProt P03366
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