MolNFT v1 · #168142 · protein
Wt HTLV-1 protease in complex with darunavir (drv)
6W6Q: “Wt HTLV-1 protease in complex with darunavir (drv)”. X-ray diffraction, 1 ligand (017), 1 pocket (best druggability 0.72). MolNFT v1 #168142 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6W6Q
- Type
- protein
- Length
- 232 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HTLV-1 protease
- UniProt
- A0A1Y1C9N2
- Ligands
- 017
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 8% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A | HTLV-1 protease | protein | 116 | 8% helix, 43% strand | A0A1Y1C9N2 |
Ligands and binding sites
- 017 · (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl(1s,2r)-3-[[(4-aminophenyl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate · ligand · chains B, A
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 | 484 | 0.72 | 0.81 | 43 | 017 |
Interfaces
1 interface between chains.
- B–A · 1942 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 6W6Q · WT HTLV-1 Protease in Complex with Darunavir (DRV) · the same entry in another collection · chain B against B, 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 A0A1Y1C9N2
- Elsewhere: RCSB PDB 6W6Q · PDBe 6W6Q · UniProt A0A1Y1C9N2
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