Research workbench
HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug amprenavir
Analyse HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug amprenavir in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3S43
- 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
- Q7SSE3
- Ligands
- 478, IOD
- Pockets
- 1 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 6% helix, 54% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protease (EC 3.4.23.16) | protein | 99 | 7% helix, 54% strand | Q7SSE3 |
| B | Protease | protein | 99 | 4% helix, 55% strand | Q7SSE3 |
Ligands and binding sites
- 478 · {3-[(4-amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid tetrahydro-furan-3-yl ester · ligand · chains A, B
- IOD · Iodide ion · ion · 17 copies · chains A, B
- GOL · Glycerol · 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 | 374 | 0.74 | 0.84 | 42 | 478, IOD |
Interfaces
1 interface between chains.
- A–B · 1861 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 3S43 · HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug amprenavir · 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 Q7SSE3
- Elsewhere: RCSB PDB 3S43 · PDBe 3S43 · UniProt Q7SSE3
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