Research workbench
HTLV-1 protease in complex with the HIV-1 protease inhibitor indinavir
Analyse HTLV-1 protease in complex with the HIV-1 protease inhibitor indinavir in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3WSJ
- Type
- protein
- Length
- 232 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease
- UniProt
- Q82134
- Ligands
- MK1, SO4
- Pockets
- 2 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 8% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease | protein | 116 | 8% helix, 40% strand | Q82134 |
Ligands and binding sites
- MK1 · N-[2(R)-hydroxy-1(S)-indanyl]-5-[(2(S)-tertiary butylaminocarbonyl)-4(3-pyridylmethyl)piperazino]-4(S)-hydroxy-2(R)-phenylmethylpentanamide · ligand · chains A, B
- SO4 · Sulfate ion · ion · 13 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 563 | 0.72 | 0.80 | 40 | MK1 |
| 2 | 76 | 0.35 | 0.76 | 17 | SO4 |
Interfaces
1 interface between chains.
- A–B · 2000 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 3WSJ · HTLV-1 protease in complex with the HIV-1 protease inhibitor Indinavir · 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 Q82134
- Elsewhere: RCSB PDB 3WSJ · PDBe 3WSJ · UniProt Q82134
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