MolNFT v1 · #78305 · protein
HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug darunavir in space group P212121
3S53: “HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug darunavir in space group P212121”. X-ray diffraction, 3 ligands (017, IOD, PO4), 1 pocket (best druggability 0.71). MolNFT v1 #78305 on GenesisL1: 3D structure…
- PDB
- 3S53
- 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
- Q7SSI0
- Ligands
- 017, IOD, PO4
- Pockets
- 1 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 54% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protease (EC 3.4.23.16) | protein | 99 | 4% helix, 54% strand | Q7SSI0 |
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 · 2 copies · chains A, B
- IOD · Iodide ion · ion · 10 copies · chains A, B
- PO4 · Phosphate ion · ion · 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 | 365 | 0.71 | 0.83 | 35 | 017 |
Interfaces
1 interface between chains.
- A–B · 1872 Ų buried · 35 hydrogen bonds · protein-protein
Compared structures
- 3S53 · HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug darunavir in space… · 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 Q7SSI0
- Elsewhere: RCSB PDB 3S53 · PDBe 3S53 · UniProt Q7SSI0
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