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An orally-bioavailable HIV-1 protease inhibitor containing an imidazole-derived peptide bond replacement. crystallographic and pharmacokinetic analysis
Analyse An orally-bioavailable HIV-1 protease inhibitor containing an imidazole-derived… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1SBG
- Type
- protein
- Length
- 198 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 protease
- UniProt
- P03366
- Ligands
- IM1
- Pockets
- 1 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 58% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | HIV-1 protease | protein | 99 | 4% helix, 58% strand | P03366 |
Ligands and binding sites
- IM1 · (2R,4S,5S,1'S)-2-phenylmethyl-4-hydroxy-5-(tert-butoxycarbonyl)amino-6-phenyl hexanoyl-N-(1'-imidazo-2-yl)-2'-methylpropanamide · 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 | 352 | 0.71 | 0.83 | 35 | IM1 |
Interfaces
1 interface between chains.
- A–B · 1830 Ų buried · 35 hydrogen bonds · protein-protein
Compared structures
- 1SBG · An orally-bioavailable HIV-1 protease inhibitor containing an imidazole-derived peptide… · 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 1SBG · PDBe 1SBG · UniProt P03366
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